Electronic characterization of defects in narrow gap semiconductors

NASA Technical Reports Server (NTRS)

Patterson, James D.

1993-01-01

The study of point defects in semiconductors has a long and honorable history. In particular, the detailed understanding of shallow defects in common semiconductors traces back to the classic work of Kohn and Luttinger. However, the study of defects in narrow gap semiconductors represents a much less clear story. Here, both shallow defects (caused by long range potentials) and deep defects (from short range potentials) are far from being completely understood. In this study, all results are calculational and our focus is on the chemical trend of deep levels in narrow gap semiconductors. We study substitutional (including antisite), interstitial and ideal vacancy defects. For substitutional and interstitial impurities, the efects of relaxation are included. For materials like Hg(1-x)Cd(x)Te, we study how the deep levels vary with x, of particular interest is what substitutional and interstitial atoms yield energy levels in the gap i.e. actually produce deep ionized levels. Also, since the main technique utilized is Green's functions, we include some summary of that method.

Evidence for Itinerant Carriers in an Anisotropic Narrow-Gap Semiconductor by Angle-Resolved Photoemission Spectroscopy.

PubMed

Ju, Sailong; Bai, Wei; Wu, Liming; Lin, Hua; Xiao, Chong; Cui, Shengtao; Li, Zhou; Kong, Shuai; Liu, Yi; Liu, Dayong; Zhang, Guobin; Sun, Zhe; Xie, Yi

2018-01-01

The ability to accurately determine the electronic structure of solids has become a key prerequisite for modern functional materials. For example, the precise determination of the electronic structure helps to balance the three thermoelectric parameters, which is the biggest challenge to design high-performance thermoelectric materials. Herein, by high-resolution, angle-resolved photoemission spectroscopy (ARPES), the itinerant carriers in CsBi 4 Te 6 (CBT) are revealed for the first time. CBT is a typical anisotropic, narrow-gap semiconductor used as a practical candidate for low-temperature thermoelectric applications, and p-doped CBT series show superconductivity at relatively low carrier concentrations. The ARPES results show a significantly larger bandwidth near the Fermi surface than calculations, which means the carriers transport anisotropically and itinerantly in CBT. It is reasonable to believe that these newly discovered features of carriers in narrow-gap semiconductors are promising for designing optimal thermoelectric materials and superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Direct optical band gap measurement in polycrystalline semiconductors: A critical look at the Tauc method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dolgonos, Alex; Mason, Thomas O.; Poeppelmeier, Kenneth R., E-mail: krp@northwestern.edu

2016-08-15

The direct optical band gap of semiconductors is traditionally measured by extrapolating the linear region of the square of the absorption curve to the x-axis, and a variation of this method, developed by Tauc, has also been widely used. The application of the Tauc method to crystalline materials is rooted in misconception–and traditional linear extrapolation methods are inappropriate for use on degenerate semiconductors, where the occupation of conduction band energy states cannot be ignored. A new method is proposed for extracting a direct optical band gap from absorption spectra of degenerately-doped bulk semiconductors. This method was applied to pseudo-absorption spectramore » of Sn-doped In{sub 2}O{sub 3} (ITO)—converted from diffuse-reflectance measurements on bulk specimens. The results of this analysis were corroborated by room-temperature photoluminescence excitation measurements, which yielded values of optical band gap and Burstein–Moss shift that are consistent with previous studies on In{sub 2}O{sub 3} single crystals and thin films. - Highlights: • The Tauc method of band gap measurement is re-evaluated for crystalline materials. • Graphical method proposed for extracting optical band gaps from absorption spectra. • The proposed method incorporates an energy broadening term for energy transitions. • Values for ITO were self-consistent between two different measurement methods.« less

Optoelectronics of supported and suspended 2D semiconductors

NASA Astrophysics Data System (ADS)

Bolotin, Kirill

2014-03-01

Two-dimensional semiconductors, materials such monolayer molybdenum disulfide (MoS2) are characterized by strong spin-orbit and electron-electron interactions. However, both electronic and optoelectronic properties of these materials are dominated by disorder-related scattering. In this talk, we investigate approaches to reduce scattering and explore physical phenomena arising in intrinsic 2D semiconductors. First, we discuss fabrication of pristine suspended monolayer MoS2 and use photocurrent spectroscopy measurements to study excitons in this material. We observe band-edge and van Hove singularity excitons and estimate their binding energies. Furthermore, we study dissociation of these excitons and uncover the mechanism of their contribution to photoresponse of MoS2. Second, we study strain-induced modification of bandstructures of 2D semiconductors. With increasing strain, we find large and controllable band gap reduction of both single- and bi-layer MoS2. We also detect experimental signatures consistent with strain-induced transition from direct to indirect band gap in monolayer MoS2. Finally, we fabricate heterostructures of dissimilar 2D semiconductors and study their photoresponse. For closely spaced 2D semiconductors we detect charge transfer, while for separation larger than 10nm we observe Forster-like energy transfer between excitations in different layers.

Transition-metal-substituted indium thiospinels as novel intermediate-band materials: prediction and understanding of their electronic properties.

PubMed

Palacios, P; Aguilera, I; Sánchez, K; Conesa, J C; Wahnón, P

2008-07-25

Results of density-functional calculations for indium thiospinel semiconductors substituted at octahedral sites with isolated transition metals (M=Ti,V) show an isolated partially filled narrow band containing three t2g-type states per M atom inside the usual semiconductor band gap. Thanks to this electronic structure feature, these materials will allow the absorption of photons with energy below the band gap, in addition to the normal light absorption of a semiconductor. To our knowledge, we demonstrate for the first time the formation of an isolated intermediate electronic band structure through M substitution at octahedral sites in a semiconductor, leading to an enhancement of the absorption coefficient in both infrared and visible ranges of the solar spectrum. This electronic structure feature could be applied for developing a new third-generation photovoltaic cell.

DFT Studies of Semiconductor and Scintillator Detection Materials

NASA Astrophysics Data System (ADS)

Biswas, Koushik

2013-03-01

Efficient radiation detection technology is dependent upon the development of new semiconductor and scintillator materials with advanced capabilities. First-principles based approaches can provide vital information about the structural, electrical, optical and defect properties that will help develop new materials. In addition to the predictive power of modern density functional methods, these techniques can be used to establish trends in properties that may lead to identifying new materials with optimum properties. We will discuss the properties of materials that are of current interest both in the field of scintillators and room temperature semiconductor detectors. In case of semiconductors, binary compounds such as TlBr, InI, CdTe and recently developed ternary chalcohalide Tl6SeI4 will be discussed. Tl6SeI4 mixes a halide (TlI) with a chalcogenide (Tl2Se), which results in an intermediate band gap (1.86 eV) between that of TlI (2.75 eV) and Tl2Se (0.6 eV). For scintillators, we will discuss the case of the elpasolite compounds whose rich chemical compositions should enable the fine-tuning of the band gap and band edges to achieve high light yield and fast scintillation response.

GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures

NASA Astrophysics Data System (ADS)

Zhou, Liqin; Guo, Yu; Zhao, Jijun

2018-01-01

Two dimensional (2D) materials provide a versatile platform for nanoelectronics, optoelectronics and clean energy conversion. Based on first-principles calculations, we propose a novel kind of 2D materials - GeAs and SiAs monolayers and investigate their atomic structure, thermodynamic stability, and electronic properties. The calculations show that monolayer GeAs and SiAs sheets are energetically and dynamically stable. Their small interlayer cohesion energies (0.191 eV/atom for GeAs and 0.178 eV/atom for SiAs) suggest easy exfoliation from the bulk solids that exist in nature. As 2D semiconductors, GeAs and SiAs monolayers possess band gap of 2.06 eV and 2.50 eV from HSE06 calculations, respectively, while their band gap can be further engineered by the number of layers. The relatively small and anisotropic carrier effective masses imply fast electric transport in these 2D semiconductors. In particular, monolayer SiAs is a direct gap semiconductor and a potential photocatalyst for water splitting. These theoretical results shine light on utilization of monolayer or few-layer GeAs and SiAs materials for the next-generation 2D electronics and optoelectronics with high performance and satisfactory stability.

Two-dimensional wide-band-gap II-V semiconductors with a dilated graphene-like structure

NASA Astrophysics Data System (ADS)

Zhang, Xue-Jing; Liu, Bang-Gui

2016-12-01

Since the advent of graphene, two-dimensional (2D) materials have become very attractive and there is growing interest in exploring new 2D materials beyond graphene. Here, through density-functional theory (DFT) calculations, we predict 2D wide-band-gap II-V semiconductor materials of M3X2 (M = Zn, Cd and X = N, P, As) with a dilated graphene-like honeycomb structure. In this structure the group-V X atoms form two X-atomic planes symmetrically astride the centering group-IIB M atomic plane. Our DFT calculation shows that 2D Zn3N2, Zn3P2 and Zn3As2 have direct band gaps of 2.87, 3.81 and 3.55 eV, respectively, and 2D Cd3N2, Cd3P2 and Cd3As2 exhibit indirect band gaps of 2.74, 3.51 and 3.29 eV, respectively. Each of the six 2D materials is shown to have effective carrier (either hole or electron) masses down to 0.03m 0-0.05m 0. The structural stability and feasibility of experimental realization of these 2D materials has been shown in terms of DFT phonon spectra and total energy comparison with related existing bulk materials. On the experimental side, there already are many similar two-coordinate structures of Zn and other transition metals in various organic materials. Therefore, these 2D semiconductors can enrich the family of 2D electronic materials and may have promising potential for achieving novel transistors and optoelectronic devices.

Electronic properties of hexagonal gallium phosphide: A DFT investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Vipin; Shah, Esha V.; Roy, Debesh R., E-mail: drr@ashd.svnit.ac.in

2016-05-23

A detail density functional investigation is performed to develop hexagonal 2D gallium phosphide material. The geometry, band structure and density of states (total and projected) of 2D hexagonal GaP are reported in detail. It is heartening to note that the developed material is identified as an indirect band gap semiconductor. The indirect gap for this material is predicted as 1.97 eV at K-Γ, and a direct gap of 2.28 eV at K point is achieved, which is very close to the reported direct band gap for zinc blende and buckled structures of GaP.

Crystal Growth and Characterization of the Narrow-Band-Gap Semiconductors OsPn 2 (Pn = P, As, Sb)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bugaris, Daniel E.; Malliakas, Christos D.; Shoemaker, Daniel P.

2014-09-15

Using metal fluxes, crystals of the binary osmium dipnictides OsPn(2) (Pn = P, As, Sb) have been grown for the first time. Single-crystal X-ray diffraction confirms that these compounds crystallize in the marcasite structure type with orthorhombic space group Pnnm. The structure is a three-dimensional framework of corner- and edge-sharing OsPn(6) octahedra, as well as [Pn(2)(-4)] anions. Raman spectroscopy shows the presence of PP single bonds, consistent with the presence of [Pn(2)(-4)] anions and formally Os4+ cations. Optical-band-gap and high-temperature electrical resistivity measurements indicate that these materials are narrow-band-gap semiconductors. The experimentally determined Seebeck coefficients reveal that nominally undoped OsP2more » and OsSb2 are n-type semiconductors, whereas OsAs2 is p-type. Electronic band structure using density functional theory calculations shows that these compounds are indirect narrow-band-gap semiconductors. The bonding p orbitals associated with the Pn(2) dimer are below the Fermi energy, and the corresponding antibonding states are above, consistent with a PnPn single bond. Thermopower calculations using Boltzmann transport theory and constant relaxation time approximation show that these materials are potentially good thermoelectrics, in agreement with experiment.« less

First principles examination of electronic structure and optical features of 4H-GaN1-xPx polytype alloys

NASA Astrophysics Data System (ADS)

Laref, A.; Hussain, Z.; Laref, S.; Yang, J. T.; Xiong, Y. C.; Luo, S. J.

2018-04-01

By using first-principles calculations, we compute the electronic band structures and typical aspects of the optical spectra of hexagonally structured GaN1-xPx alloys. Although a type III-V semiconductor, GaP commonly possesses a zinc-blende structure with an indirect band gap; as such, it may additionally form hexagonal polytypes under specific growth conditions. The electronic structures and optical properties are calculated by combining a non-nitride III-V semiconductor and a nitride III-V semiconductor, as GaP and GaN crystallizing in a 4H polytype, with the N composition ranging between x = 0-1. For all studied materials, the energy gap is found to be direct. The optical properties of the hexagonal materials may illustrate the strong polarization dependence owing to the crystalline anisotropy. This investigation for GaN1-xPx alloys is anticipated to supply paramount information for applications in the visible/ultraviolet spectral regions. At a specific concentration, x, these alloys would be exclusively appealing candidates for solar-cell applications.

Tunneling effect on double potential barriers GaAs and PbS

NASA Astrophysics Data System (ADS)

Prastowo, S. H. B.; Supriadi, B.; Ridlo, Z. R.; Prihandono, T.

2018-04-01

A simple model of transport phenomenon tunnelling effect through double barrier structure was developed. In this research we concentrate on the variation of electron energy which entering double potential barriers to transmission coefficient. The barriers using semiconductor materials GaAs (Galium Arsenide) with band-gap energy 1.424 eV, distance of lattice 0.565 nm, and PbS (Lead Sulphide) with band gap energy 0.41 eV distance of lattice is 18 nm. The Analysisof tunnelling effect on double potentials GaAs and PbS using Schrodinger’s equation, continuity, and matrix propagation to get transmission coefficient. The maximum energy of electron that we use is 1.0 eV, and observable from 0.0025 eV- 1.0 eV. The shows the highest transmission coefficient is0.9982 from electron energy 0.5123eV means electron can pass the barriers with probability 99.82%. Semiconductor from materials GaAs and PbS is one of selected material to design semiconductor device because of transmission coefficient directly proportional to bias the voltage of semiconductor device. Application of the theoretical analysis of resonant tunnelling effect on double barriers was used to design and develop new structure and combination of materials for semiconductor device (diode, transistor, and integrated circuit).

A note on anomalous band-gap variations in semiconductors with temperature

NASA Astrophysics Data System (ADS)

Chakraborty, P. K.; Mondal, B. N.

2018-03-01

An attempt is made to theoretically study the band-gap variations (ΔEg) in semiconductors with temperature following the works, did by Fan and O'Donnell et al. based on thermodynamic functions. The semiconductor band-gap reflects the bonding energy. An increase in temperature changes the chemical bondings, and electrons are promoted from valence band to conduction band. In their analyses, they made several approximations with respect to temperature and other fitting parameters leading to real values of band-gap variations with linear temperature dependences. In the present communication, we have tried to re-analyse the works, specially did by Fan, and derived an analytical model for ΔEg(T). Because, it was based on the second-order perturbation technique of thermodynamic functions. Our analyses are made without any approximations with respect to temperatures and other fitting parameters mentioned in the text, leading to a complex functions followed by an oscillating nature of the variations of ΔEg. In support of the existence of the oscillating energy band-gap variations with temperature in a semiconductor, possible physical explanations are provided to justify the experimental observation for various materials.

Bipolar doping and band-gap anomalies in delafossite transparent conductive oxides.

PubMed

Nie, Xiliang; Wei, Su-Huai; Zhang, S B

2002-02-11

Doping wide-gap materials p type is highly desirable but often difficult. This makes the recent discovery of p-type delafossite oxides, CuM(III)O2, very attractive. The CuM(III)O2 also show unique and unexplained physical properties: Increasing band gap from M(III) = Al,Ga, to In, not seen in conventional semiconductors. The largest gap CuInO2 can be mysteriously doped both n and p type but not the smaller gaps CuAlO2 and CuGaO2. Here, we show that both properties are results of a large disparity between the fundamental gap and the apparent optical gap, a finding that could lead to a breakthrough in the study of bipolarly dopable wide-gap semiconductor oxides.

FOREWORD: Focus on Superconductivity in Semiconductors Focus on Superconductivity in Semiconductors

NASA Astrophysics Data System (ADS)

Takano, Yoshihiko

2008-12-01

Since the discovery of superconductivity in diamond, much attention has been given to the issue of superconductivity in semiconductors. Because diamond has a large band gap of 5.5 eV, it is called a wide-gap semiconductor. Upon heavy boron doping over 3×1020 cm-3, diamond becomes metallic and demonstrates superconductivity at temperatures below 11.4 K. This discovery implies that a semiconductor can become a superconductor upon carrier doping. Recently, superconductivity was also discovered in boron-doped silicon and SiC semiconductors. The number of superconducting semiconductors has increased. In 2008 an Fe-based superconductor was discovered in a research project on carrier doping in a LaCuSeO wide-gap semiconductor. This discovery enhanced research activities in the field of superconductivity, where many scientists place particular importance on superconductivity in semiconductors. This focus issue features a variety of topics on superconductivity in semiconductors selected from the 2nd International Workshop on Superconductivity in Diamond and Related Materials (IWSDRM2008), which was held at the National Institute for Materials Science (NIMS), Tsukuba, Japan in July 2008. The 1st workshop was held in 2005 and was published as a special issue in Science and Technology of Advanced Materials (STAM) in 2006 (Takano 2006 Sci. Technol. Adv. Mater. 7 S1). The selection of papers describe many important experimental and theoretical studies on superconductivity in semiconductors. Topics on boron-doped diamond include isotope effects (Ekimov et al) and the detailed structure of boron sites, and the relation between superconductivity and disorder induced by boron doping. Regarding other semiconductors, the superconducting properties of silicon and SiC (Kriener et al, Muranaka et al and Yanase et al) are discussed, and In2O3 (Makise et al) is presented as a new superconducting semiconductor. Iron-based superconductors are presented as a new series of high-TC superconductors (Tamegai et al), and the mechanism of superconductivity is discussed. Last but not least, a novel highest-density phase of boron is produced and characterized (Zarechnaya et al). We hope that this focus issue will help readers to understand the frontiers of superconductivity in semiconductors and assist in the application of new devices using a combination of superconductivity and semiconductivity.

Semiconductor nanostructures for plasma energetic systems

NASA Astrophysics Data System (ADS)

Mustafaev, Alexander; Smerdov, Rostislav; Klimenkov, Boris

2017-10-01

In this talk we discuss the research results of the three types of ultrasmall electrodes namely the nanoelectrode arrays based on composite nanostructured porous silicon (PS) layers, porous GaP and nanocrystals of ZnO. These semiconductor materials are of great interest to nano- and optoelectronic applications by virtue of their high specific surface area and extensive capability for surface functionalization. The use of semiconductor (GaN) cathodes in photon-enhanced thermionic emission systems has also proved to be effective although only a few (less than 1%) of the incident photons exceed the 3.3 eV GaN band gap. This significant drawback provided us with a solid foundation for our research in the field of nanostructured PS, and composite materials based on it exhibiting nearly optimal parameters in terms of the band gap (1.1 eV). The band gap modification for PS nanostructured layers is possible in the range of less than 1 eV and 3 eV due to the existence of quantum confinement effect and the remarkable possibilities of PS surface alteration thus providing us with a suitable material for both cathode and anode fabrication. The obtained results are applicable for solar concentration and thermionic energy conversion systems. Dr. Sci., Ph.D, Principal Scientist, Professor.

Narrowing of band gap at source/drain contact scheme of nanoscale InAs-nMOS

NASA Astrophysics Data System (ADS)

Mohamed, A. H.; Oxland, R.; Aldegunde, M.; Hepplestone, S. P.; Sushko, P. V.; Kalna, K.

2018-04-01

A multi-scale simulation study of Ni/InAs nano-scale contact aimed for the sub-14 nm technology is carried out to understand material and transport properties at a metal-semiconductor interface. The deposited Ni metal contact on an 11 nm thick InAs channel forms an 8.5 nm thick InAs leaving a 2.5 nm thick InAs channel on a p-type doped (1 × 1016 cm-3) AlAs0.47Sb0.53 buffer. The density functional theory (DFT) calculations reveal a band gap narrowing in the InAs at the metal-semiconductor interface. The one-dimensional (1D) self-consistent Poisson-Schrödinger transport simulations using real-space material parameters extracted from the DFT calculations at the metal-semiconductor interface, exhibiting band gap narrowing, give a specific sheet resistance of Rsh = 90.9 Ω/sq which is in a good agreement with an experimental value of 97 Ω/sq.

Room Temperature Hard Radiation Detectors Based on Solid State Compound Semiconductors: An Overview

NASA Astrophysics Data System (ADS)

Mirzaei, Ali; Huh, Jeung-Soo; Kim, Sang Sub; Kim, Hyoun Woo

2018-05-01

Si and Ge single crystals are the most common semiconductor radiation detectors. However, they need to work at cryogenic temperatures to decrease their noise levels. In contrast, compound semiconductors can be operated at room temperature due to their ability to grow compound materials with tunable densities, band gaps and atomic numbers. Highly efficient room temperature hard radiation detectors can be utilized in biomedical diagnostics, nuclear safety and homeland security applications. In this review, we discuss room temperature compound semiconductors. Since the field of radiation detection is broad and a discussion of all compound materials for radiation sensing is impossible, we discuss the most important materials for the detection of hard radiation with a focus on binary heavy metal semiconductors and ternary and quaternary chalcogenide compounds.

Tunability of temperature dependent THz photonic band gaps in 1-D photonic crystals composed of graded index materials and semiconductor InSb

NASA Astrophysics Data System (ADS)

Singh, Bipin K.; Pandey, Praveen C.; Rastogi, Vipul

2018-05-01

Tunable temperature dependent terahertz photonic band gaps (PBGs) in one-dimensional (1-D) photonic crystal composed of alternating layers of graded index and semiconductor materials are demonstrated. Results show the influence of temperature, geometrical parameters, grading profile and material damping factor on the PBGs. Number of PBG increases with increasing the layer thickness and their bandwidth can be tuned with external temperature and grading parameters. Lower order band gap is more sensitive to the temperature which shows increasing trend with temperature, and higher order PBGs can also be tuned by controlling the external temperature. Band edges of PBGs are shifted toward higher frequency side with increasing the temperature. Results show that the operational frequencies of PBGs are unaffected when loss involved. This work enables to design tunable Temperature dependent terahertz photonic devices such as reflectors, sensors and filters etc.

Two-dimensional transition metal dichalcogenides as atomically thin semiconductors: opportunities and challenges.

PubMed

Duan, Xidong; Wang, Chen; Pan, Anlian; Yu, Ruqin; Duan, Xiangfeng

2015-12-21

The discovery of graphene has ignited intensive interest in two-dimensional layered materials (2DLMs). These 2DLMs represent a new class of nearly ideal 2D material systems for exploring fundamental chemistry and physics at the limit of single-atom thickness, and have the potential to open up totally new technological opportunities beyond the reach of existing materials. In general, there are a wide range of 2DLMs in which the atomic layers are weakly bonded together by van der Waals interactions and can be isolated into single or few-layer nanosheets. The van der Waals interactions between neighboring atomic layers could allow much more flexible integration of distinct materials to nearly arbitrarily combine and control different properties at the atomic scale. The transition metal dichalcogenides (TMDs) (e.g., MoS2, WSe2) represent a large family of layered materials, many of which exhibit tunable band gaps that can undergo a transition from an indirect band gap in bulk crystals to a direct band gap in monolayer nanosheets. These 2D-TMDs have thus emerged as an exciting class of atomically thin semiconductors for a new generation of electronic and optoelectronic devices. Recent studies have shown exciting potential of these atomically thin semiconductors, including the demonstration of atomically thin transistors, a new design of vertical transistors, as well as new types of optoelectronic devices such as tunable photovoltaic devices and light emitting devices. In parallel, there have also been considerable efforts in developing diverse synthetic approaches for the rational growth of various forms of 2D materials with precisely controlled chemical composition, physical dimension, and heterostructure interface. Here we review the recent efforts, progress, opportunities and challenges in exploring the layered TMDs as a new class of atomically thin semiconductors.

The ideal chip is not enough: Issues retarding the success of wide band-gap devices

NASA Astrophysics Data System (ADS)

Kaminski, Nando

2017-04-01

Semiconductor chips made from the wide band-gap (WBG) materials silicon carbide (SiC) or gallium nitride (GaN) are already approaching the theoretical limits given by the respective materials. Unfortunately, their advantages over silicon devices cannot be fully exploited due to limitations imposed by the device packaging or the circuitry around the semiconductors. Stray inductances slow down the switching speed and increase losses, packaging materials limit the maximum temperature and the maximum useful temperature swing, and passives limit the maximum switching frequency. All these issues have to be solved or at least minimised to make WBG attractive for a wider range of applications and, consequently, to profit from the economy of scale.

Dynamic quadrupole interactions in semiconductors

NASA Astrophysics Data System (ADS)

Dang, Thien Thanh; Schell, Juliana; Lupascu, Doru C.; Vianden, Reiner

2018-04-01

The time differential perturbed angular correlation, TDPAC, technique has been used for several decades to study electric quadrupole hyperfine interactions in semiconductors such as dynamic quadrupole interactions (DQI) resulting from after-effects of the nuclear decay as well as static quadrupole interactions originating from static defects around the probe nuclei such as interstitial ions, stresses in the crystalline structure, and impurities. Nowadays, the quality of the available semiconductor materials is much better, allowing us to study purely dynamic interactions. We present TDPAC measurements on pure Si, Ge, GaAs, and InP as a function of temperature between 12 K and 110 K. The probe 111In (111Cd) was used. Implantation damage was recovered by thermal annealing. Si experienced the strongest DQI with lifetime, τg, increasing with rising temperature, followed by Ge. In contrast, InP and GaAs, which have larger band gaps and less electron concentration than Si and Ge in the same temperature range, presented no DQI. The results obtained also allow us to conclude that indirect band gap semiconductors showed the dynamic interaction, whereas the direct band gap semiconductors, restricted to GaAs and InP, did not.

Controlled growth of larger heterojunction interface area for organic photosensitive devices

DOEpatents

Yang, Fan [Somerset, NJ; Forrest, Stephen R [Ann Arbor, MI

2009-12-29

An optoelectronic device and a method of fabricating a photosensitive optoelectronic device includes depositing a first organic semiconductor material on a first electrode to form a continuous first layer having protrusions, a side of the first layer opposite the first electrode having a surface area at least three times greater than an underlying lateral cross-sectional area; depositing a second organic semiconductor material directly on the first layer to form a discontinuous second layer, portions of the first layer remaining exposed; depositing a third organic semiconductor material directly on the second layer to form a discontinuous third layer, portions of at least the second layer remaining exposed; depositing a fourth organic semiconductor material on the third layer to form a continuous fourth layer, filling any exposed gaps and recesses in the first, second, and third layers; and depositing a second electrode on the fourth layer, wherein at least one of the first electrode and the second electrode is transparent, and the first and third organic semiconductor materials are both of a donor-type or an acceptor-type relative to second and fourth organic semiconductor materials, which are of the other material type.

Hetero-junction photovoltaic device and method of fabricating the device

DOEpatents

Aytug, Tolga; Christen, David K; Paranthaman, Mariappan Parans; Polat, Ozgur

2014-02-10

A hetero-junction device and fabrication method in which phase-separated n-type and p-type semiconductor pillars define vertically-oriented p-n junctions extending above a substrate. Semiconductor materials are selected for the p-type and n-type pillars that are thermodynamically stable and substantially insoluble in one another. An epitaxial deposition process is employed to form the pillars on a nucleation layer and the mutual insolubility drives phase separation of the materials. During the epitaxial deposition process, the orientation is such that the nucleation layer initiates propagation of vertical columns resulting in a substantially ordered, three-dimensional structure throughout the deposited material. An oxidation state of at least a portion of one of the p-type or the n-type semiconductor materials is altered relative to the other, such that the band-gap energy of the semiconductor materials differ with respect to stoichiometric compositions and the device preferentially absorbs particular selected bands of radiation.

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Brebrick, Robert F.; Burger, Arnold; Dudley, Michael; Matyi, Richard J.; Ramachandran, Narayanan; Sha, Yi-Gao; Volz, Martin; Shih, Hung-Dah

2000-01-01

Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths. In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors. With an energy gap of 2.7 eV at room temperature, and an efficient band- to-band transition, ZnSe has been studied extensively as the primary candidate for a blue light emitting diode for optical displays, high density recording, and military communications. By employing a ternary or quaternary system, the energy band gap of II-VI materials can be tuned to a specific range. While issues related to the compositional inhomogeneity and defect incorporation are still to be fully resolved, ZnSe bulk crystals and ZnSe-based heterostructures such as ZnSe/ZnSeS, ZnSe/ZnCdSe and ZnCdSe/ZnSeS have showed photopumped lasing capability in the blue-green region at a low threshold power and high temperatures. The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk H-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology.

Indium phosphide nanowires and their applications in optoelectronic devices.

PubMed

Zafar, Fateen; Iqbal, Azhar

2016-03-01

Group IIIA phosphide nanocrystalline semiconductors are of great interest among the important inorganic materials because of their large direct band gaps and fundamental physical properties. Their physical properties are exploited for various potential applications in high-speed digital circuits, microwave and optoelectronic devices. Compared to II-VI and I-VII semiconductors, the IIIA phosphides have a high degree of covalent bonding, a less ionic character and larger exciton diameters. In the present review, the work done on synthesis of III-V indium phosphide (InP) nanowires (NWs) using vapour- and solution-phase approaches has been discussed. Doping and core-shell structure formation of InP NWs and their sensitization using higher band gap semiconductor quantum dots is also reported. In the later section of this review, InP NW-polymer hybrid material is highlighted in view of its application as photodiodes. Lastly, a summary and several different perspectives on the use of InP NWs are discussed.

ZnSe based semiconductor core-shell structures: From preparation to application

NASA Astrophysics Data System (ADS)

Sun, Chengcheng; Gu, Yarong; Wen, Weijia; Zhao, Lijuan

2018-07-01

Inorganic core-shell semiconductor materials have attracted increasing interest in recent years because of the unique structure, stable chemical properties and high performance in devices. With special properties such as a direct band-gap and excellent photoelectrical characteristics, ZnSe based semiconductor core-shell structures are promising materials for applications in such fields as photocatalysts, light-emitting diodes, solar cells, photodetectors, biomedical science and so on. However, few reviews on ZnSe based semiconductor core-shell structures have been reported so far. Therefore this manuscript mainly focuses on the research activities on ZnSe based semiconductor core-shell composites including various preparation methods and the applications of these core-shell structures, especially in photocatalysts, light emitting, solar cells and photodetectors. The possibilities and limitations of studies on ZnSe based semiconductor core-shell composites are also highlighted.

Dye-Sensitized Approaches to Photovoltaics

NASA Astrophysics Data System (ADS)

Grätzel, Michael

2008-03-01

Sensitization of wide band-gap semiconductors to photons of energy less than the band-gap is a key step in two technically important processes - panchromatic photography and photoelectrochemical solar cells. In both cases the photosensitive species is not the semiconductor - silver halide or metal oxide - but rather an electrochemically active dye. The gap between the highest occupied molecular level (HOMO) and the lowest unoccupied molecular level (LUMO) is less than the band-gap of the semiconductor with which it is associated. It can therefore absorb light of a wavelength longer than that to which the semiconductor itself is sensitive. The electrochemical process is initiated when the dye molecule relaxes from its photoexcited level by electron injection into the semiconductor, which therefore acts as a photoanode. If the dye is in contact with a redox electrolyte, the negative charge represented by the lost electron can be recovered from the reduced state of the redox system, which in return is regenerated by charge transfer from a cathode. An external load completes the electrical circuit. The system therefore represents a conversion of the energy of absorbed photons into an electrical current by a regenerative device in every functional respect analogous to a solid-state photovoltaic cell. As in any engineering system, choice of materials, their optimization and their synergy are essential to efficient operation. While a semiconductor-electrolyte contact is analogous to a Schottky contact, in that a barrier is established between two materials of different conduction mechanism, with the possibility of optical absorption, charge carrier pair generation and separation, it should be remembered that the photogenerated valence band hole in the semiconductor represents a powerful oxidizing agent. Given that the band-gap is related to the strength and therefore the stability of chemical bonding within the semiconductor, for narrow-gap materials the most likely reaction of such a hole is the photocorrosion of the semiconductor itself. However, only relatively narrow band-gap materials have an effective optical absorption through the visible spectrum, towards and into the infra-red. Materials with an optimal band-gap match to the solar spectrum, of the order of 1.5eV, are therefore electrochemically unstable. A stable photoelectrochemical cell, without some process of optical sensitization, and necessarily using a wide-gap semiconductor is sensitive only to the ultra-violet limit of the visible spectrum. Over recent years a suitable combination of semiconductor and sensitizer has been identified and optimized, so that now a solar spectrum conversion efficiency of over 11% has been verified in a sensitized photoelectrochemical device. One key to such an efficient system is the suppression of recombination losses. When the excited dye relaxes by electron loss, the separated charge carriers find themselves on opposite sides of a phase barrier -- the electron within the solid-state semiconductor, the positive charge externally, in association with the dye molecule. There is no valence---band involvement in the process, so the system represents a majority-carrier device, avoiding one of the major loss mechanisms in conventional photovoltaics. In consequence also a highly-disordered, even porous, semiconductor structure is acceptable, enabling surface adsorption of a sufficient concentration of the dye to permit total optical absorption of incident light of photon energy greater than the HOMO-LUMO gap of the dye molecule. The accepted wide-band semiconductor for photoelectrochemical applications is titanium dioxide in the anatase crystal structure. The size of the nanocrystals making up the semiconductor photoanode can be determined by hydrothermal processing of a precursor sol, and the film can be deposited on a transparent conducting oxide (TCO) substrate by any convenient thin-film process such as screen printing or tape casting. The preferred dye system is inspired by the natural processes involving chlorophyll, the coloring material in plants on which all earthly life depends. Chlorophyll is an organometallic dye, with a metal ion, Mg, within a porphyrin cage of nitrogen atoms. The synthetic chemist of course can select any convenient metal within the periodic table, and experience shows that ruthenium has the optimal properties expected. A ruthenium-pyridyl complex provides the chromophore of the dye, with the HOMO-LUMO gap, and thence the absorption spectrum bring modified by substitution with thiocyanide groups. Chemisorptive attachment of the dye to the metal oxide surface is obtained by carboxyl groups attached to the pyridyl components. The energetics of the dye is such that the LUMO level is just above the conduction band edge of the semiconductor, enabling relaxation by electron injection as required. A satisfactory electroactive dye structure, with good attachment properties and a wide optical absorption spectrum is therefore a sophisticated molecular engineering product. The electrolyte is also an optimized electrochemical system. The basic redox behavior is provided by the iodine/iodide system, with the advantage that the ions, both oxidized and reduced are relatively small, and therefore mobile in the supporting electrolyte. Energy losses due to slow diffusion are minimized. Early experiments used aqueous electrolytes, though with limited cell lifetime due to hydrolysis of the chemisorptive dye---semiconductor bond. A wide range of organic systems were therefore investigated, with the present favored formulation being based on imidazole salts. These have the additional advantage of low vapor pressure, very necessary as the photoactive sites under mid---day sun illumination may reach 80 C or higher. Low losses at the cathode counterelectrode are also a requirement for cell efficiency. The cathode is not necessarily transparent, and prototype cells on thin metal foils have been produced. However a TCO on glass or polymer counterelectrode is widely used. In either case suitable electrocatalytic behavior is required and frequently a nanodispersed Pt precipitated from haxachloride solution is employed. It is by now evident that the achievement of an industrially-competitive sensitized photoelectrochemical solar cell is the result of the optimization of several components, associated obviously with their effective synergy. Each change of a single component has repercussions on the choice and performance of others. However as already mentioned an efficiency of over 11% has now been certified, and a stability of over 14,000 hours under accelerated testing with continuous simulated AM1.5 illumination was recently reported. In consequence there is increasing confidence on the part of industry. Several licensees of EPFL patents on dye---sensitized photovoltaic systems are now preparing for large-scale production. G24 Innovations PLC in Wales is commissioning a manufacturing plant, and Dyesol PLC in Australia is making available the required materials on an industrial scale. In conclusion, then, it can be stated that the DSC system is much more than a fascinating scientific artifact illustrating charge-transfer mechanisms at electrochemical interfaces; an efficiency and reliability with industrial credibility have been demonstrated and verified, and a significant role in competition with other photosystems can be foreseen.

Hydrogenated arsenenes as planar magnet and Dirac material

NASA Astrophysics Data System (ADS)

Zhang, Shengli; Hu, Yonghong; Hu, Ziyu; Cai, Bo; Zeng, Haibo

2015-07-01

Arsenene and antimonene are predicted to have 2.49 and 2.28 eV band gaps, which have aroused intense interest in the two-dimensional (2D) semiconductors for nanoelectronic and optoelectronic devices. Here, the hydrogenated arsenenes are reported to be planar magnet and 2D Dirac materials based on comprehensive first-principles calculations. The semi-hydrogenated (SH) arsenene is found to be a quasi-planar magnet, while the fully hydrogenated (FH) arsenene is a planar Dirac material. The buckling height of pristine arsenene is greatly decreased by the hydrogenation, resulting in a planar and relatively low-mass-density sheet. The electronic structures of arsenene are also evidently altered after hydrogenating from wide-band-gap semiconductor to metallic material for SH arsenene, and then to Dirac material for FH arsenene. The SH arsenene has an obvious magnetism, mainly contributed by the p orbital of the unsaturated As atom. Such magnetic and Dirac materials modified by hydrogenation of arsenene may have potential applications in future optoelectronic and spintronic devices.

Electronic and optical properties of mixed Be-chalcogenides

NASA Astrophysics Data System (ADS)

Khan, Imad; Ahmad, Iftikhar; Zhang, D.; Rahnamaye Aliabad, H. A.; Jalali Asadabadi, S.

2013-02-01

The electronic and optical properties of BeSxSe1-x, BeSxTe1-x and BeSexTe1-x, (0≤x≤1) are studied using the highly accurate modified Beck and Johnson (mBJ) potential. The binary Be-chalcogenides are wide and indirect band gap semiconductors and hence they are not efficient materials for optoelectronics. In order to modify them into optically active materials, the anion chalcogen atoms are partially replaced by other chalcogen atoms like BeSxSe1-x, BeSxTe1-x and BeSexTe1-x (0≤x≤1). The modified ternary compounds are of direct band gap nature and hence they are optically active. Some of these direct band gap materials are lattice matched with silicon and can possibly replace Si in semiconductor devices. Keeping in view the importance of these materials in optoelectronics, the optical properties of BeSxSe1-x, BeSxTe1-x and BeSexTe1-x in the full composition range are investigated. It is found that these materials are transparent in the IR, visible and near UV spectral regions. The alloys for the most of the concentrations have band gaps larger than 3 eV, so it is expected that they may be efficient materials for blue, green and UV light emitting diodes.

Optimization of GaN thin films via MOCVD

NASA Technical Reports Server (NTRS)

Dickens, Corey; Wilson, Sylvia L.

1995-01-01

A unique characteristic of every semiconductor is the amount of energy required to break an electron bond in the lowest band of allowed states, the valence band. The energy necessary to set an electron free and allow it to conduct in the material is termed the energy gap (Eg). Semiconductors with wide bandgap energies have been shown to possess properties for high power, high temperature, radiation resistance damage, and short wavelength optoelectronic applications. Gallium nitride, which has a wide gap of 3.39 eV, is a material that has demonstrated these characteristics. Various growth conditions are being investigated for quality gallium nitride heteroepitaxy growth via the technique of low pressure metal organic chemical vapor deposition (MOCVD) that can be used for device development.

Design and exploration of semiconductors from first principles: A review of recent advances

NASA Astrophysics Data System (ADS)

Oba, Fumiyasu; Kumagai, Yu

2018-06-01

Recent first-principles approaches to semiconductors are reviewed, with an emphasis on theoretical insight into emerging materials and in silico exploration of as-yet-unreported materials. As relevant theory and methodologies have developed, along with computer performance, it is now feasible to predict a variety of material properties ab initio at the practical level of accuracy required for detailed understanding and elaborate design of semiconductors; these material properties include (i) fundamental bulk properties such as band gaps, effective masses, dielectric constants, and optical absorption coefficients; (ii) the properties of point defects, including native defects, residual impurities, and dopants, such as donor, acceptor, and deep-trap levels, and formation energies, which determine the carrier type and density; and (iii) absolute and relative band positions, including ionization potentials and electron affinities at semiconductor surfaces, band offsets at heterointerfaces between dissimilar semiconductors, and Schottky barrier heights at metal–semiconductor interfaces, which are often discussed systematically using band alignment or lineup diagrams. These predictions from first principles have made it possible to elucidate the characteristics of semiconductors used in industry, including group III–V compounds such as GaN, GaP, and GaAs and their alloys with related Al and In compounds; amorphous oxides, represented by In–Ga–Zn–O transparent conductive oxides (TCOs), represented by In2O3, SnO2, and ZnO; and photovoltaic absorber and buffer layer materials such as CdTe and CdS among group II–VI compounds and chalcopyrite CuInSe2, CuGaSe2, and CuIn1‑ x Ga x Se2 (CIGS) alloys, in addition to the prototypical elemental semiconductors Si and Ge. Semiconductors attracting renewed or emerging interest have also been investigated, for instance, divalent tin compounds, including SnO and SnS; wurtzite-derived ternary compounds such as ZnSnN2 and CuGaO2; perovskite oxides such as SrTiO3 and BaSnO3; and organic–inorganic hybrid perovskites, represented by CH3NH3PbI3. Moreover, the deployment of first-principles calculations allows us to predict the crystal structure, stability, and properties of as-yet-unreported materials. Promising materials have been explored via high-throughput screening within either publicly available computational databases or unexplored composition and structure space. Reported examples include the identification of nitride semiconductors, TCOs, solar cell photoabsorber materials, and photocatalysts, some of which have been experimentally verified. Machine learning in combination with first-principles calculations has emerged recently as a technique to accelerate and enhance in silico screening. A blend of computation and experimentation with data science toward the development of materials is often referred to as materials informatics and is currently attracting growing interest.

Control of GaAs Microwave Schottky Diode Electrical Characteristics by Contact Geometry: The Gap Diode.

DTIC Science & Technology

1982-05-01

semiconductor Schottky-barrier contacts are used in many semiconductor devices, including switches, rectifiers, varactors , IMPATTs, mixer and detector...ionic materials such as most of the II-VI compound semiconductors (e.g. ZnS and ZnO) and the transition-metal oxides , the barrier height is strongly...the alloying process described above is nonuniformity, due to the incomplete removal of residual surface oxides prior to the evaporation of the metal

Vertical dielectric screening of few-layer van der Waals semiconductors.

PubMed

Koo, Jahyun; Gao, Shiyuan; Lee, Hoonkyung; Yang, Li

2017-10-05

Vertical dielectric screening is a fundamental parameter of few-layer van der Waals two-dimensional (2D) semiconductors. However, unlike the widely-accepted wisdom claiming that the vertical dielectric screening is sensitive to the thickness, our first-principles calculation based on the linear response theory (within the weak field limit) reveals that this screening is independent of the thickness and, in fact, it is the same as the corresponding bulk value. This conclusion is verified in a wide range of 2D paraelectric semiconductors, covering narrow-gap ones and wide-gap ones with different crystal symmetries, providing an efficient and reliable way to calculate and predict static dielectric screening of reduced-dimensional materials. Employing this conclusion, we satisfactorily explain the tunable band gap in gated 2D semiconductors. We further propose to engineer the vertical dielectric screening by changing the interlayer distance via vertical pressure or hybrid structures. Our predicted vertical dielectric screening can substantially simplify the understanding of a wide range of measurements and it is crucial for designing 2D functional devices.

Band-engineering of TiO2 as a wide-band gap semiconductor using organic chromophore dyes

NASA Astrophysics Data System (ADS)

Wahyuningsih, S.; Kartini, I.; Ramelan, A. H.; Saputri, L. N. M. Z.; Munawaroh, H.

2017-07-01

Bond-engineering as applied to semiconductor materials refers to the manipulation of the energy bands in order to control charge transfer processes in a device. When the device in question is a photoelectrochemical cell, the charges affected by drift become the focus of the study. The ideal band gap of semiconductors for enhancement of photocatalyst activity can be lowered to match with visible light absorption and the location of conduction Band (CB) should be raised to meet the reducing capacity. Otherwise, by the addition of the chromofor organic dyes, the wide-band gab can be influences by interacation resulting between TiO2 surface and the dyes. We have done the impruvisation wide-band gap of TiO2 by the addition of organic chromophore dye, and the addition of transition metal dopand. The TiO2 morphology influence the light absorption as well as the surface modification. The organic chromophore dye was syntesized by formation complexes compound of Co(PAR)(SiPA)(PAR)= 4-(2-piridylazoresorcinol), SiPA = Silyl propil amine). The result showed that the chromophore groups adsorbed onto TiO2 surface can increase the visible light absorption of wide-band gab semiconductor. Initial absorption of a chromophore will affect light penetration into the material surfaces. The use of photonic material as a solar cell shows this phenomenon clearly from the IPCE (incident photon to current conversion efficiency) measurement data. Organic chromophore dyes of Co(PAR)(SiPA) exhibited the long wavelength absorption character compared to the N719 dye (from Dyesol).

Epitaxy of semiconductor-superconductor nanowires

NASA Astrophysics Data System (ADS)

Krogstrup, P.; Ziino, N. L. B.; Chang, W.; Albrecht, S. M.; Madsen, M. H.; Johnson, E.; Nygård, J.; Marcus, C. M.; Jespersen, T. S.

2015-04-01

Controlling the properties of semiconductor/metal interfaces is a powerful method for designing functionality and improving the performance of electrical devices. Recently semiconductor/superconductor hybrids have appeared as an important example where the atomic scale uniformity of the interface plays a key role in determining the quality of the induced superconducting gap. Here we present epitaxial growth of semiconductor-metal core-shell nanowires by molecular beam epitaxy, a method that provides a conceptually new route to controlled electrical contacting of nanostructures and the design of devices for specialized applications such as topological and gate-controlled superconducting electronics. Our materials of choice, InAs/Al grown with epitaxially matched single-plane interfaces, and alternative semiconductor/metal combinations allowing epitaxial interface matching in nanowires are discussed. We formulate the grain growth kinetics of the metal phase in general terms of continuum parameters and bicrystal symmetries. The method realizes the ultimate limit of uniform interfaces and seems to solve the soft-gap problem in superconducting hybrid structures.

Indium phosphide nanowires and their applications in optoelectronic devices

PubMed Central

Zafar, Fateen

2016-01-01

Group IIIA phosphide nanocrystalline semiconductors are of great interest among the important inorganic materials because of their large direct band gaps and fundamental physical properties. Their physical properties are exploited for various potential applications in high-speed digital circuits, microwave and optoelectronic devices. Compared to II–VI and I–VII semiconductors, the IIIA phosphides have a high degree of covalent bonding, a less ionic character and larger exciton diameters. In the present review, the work done on synthesis of III–V indium phosphide (InP) nanowires (NWs) using vapour- and solution-phase approaches has been discussed. Doping and core–shell structure formation of InP NWs and their sensitization using higher band gap semiconductor quantum dots is also reported. In the later section of this review, InP NW-polymer hybrid material is highlighted in view of its application as photodiodes. Lastly, a summary and several different perspectives on the use of InP NWs are discussed. PMID:27118920

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Shengli; Cai, Bo; Zeng, Haibo, E-mail: Huziyu@csrc.ac.cn, E-mail: zeng.haibo@njust.edu.cn

Arsenene and antimonene are predicted to have 2.49 and 2.28 eV band gaps, which have aroused intense interest in the two-dimensional (2D) semiconductors for nanoelectronic and optoelectronic devices. Here, the hydrogenated arsenenes are reported to be planar magnet and 2D Dirac materials based on comprehensive first-principles calculations. The semi-hydrogenated (SH) arsenene is found to be a quasi-planar magnet, while the fully hydrogenated (FH) arsenene is a planar Dirac material. The buckling height of pristine arsenene is greatly decreased by the hydrogenation, resulting in a planar and relatively low-mass-density sheet. The electronic structures of arsenene are also evidently altered after hydrogenating frommore » wide-band-gap semiconductor to metallic material for SH arsenene, and then to Dirac material for FH arsenene. The SH arsenene has an obvious magnetism, mainly contributed by the p orbital of the unsaturated As atom. Such magnetic and Dirac materials modified by hydrogenation of arsenene may have potential applications in future optoelectronic and spintronic devices.« less

Theoretical discovery of stable structures of group III-V monolayers: The materials for semiconductor devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suzuki, Tatsuo, E-mail: dr.tatsuosuzuki@gmail.com

Group III-V compounds are very important as the materials of semiconductor devices. Stable structures of the monolayers of group III-V binary compounds have been discovered by using first-principles calculations. The primitive unit cell of the discovered structures is a rectangle, which includes four group-III atoms and four group-V atoms. A group-III atom and its three nearest-neighbor group-V atoms are placed on the same plane; however, these connections are not the sp{sup 2} hybridization. The bond angles around the group-V atoms are less than the bond angle of sp{sup 3} hybridization. The discovered structure of GaP is an indirect transition semiconductor,more » while the discovered structures of GaAs, InP, and InAs are direct transition semiconductors. Therefore, the discovered structures of these compounds have the potential of the materials for semiconductor devices, for example, water splitting photocatalysts. The discovered structures may become the most stable structures of monolayers which consist of other materials.« less

Assessment of band gaps for alkaline-earth chalcogenides using improved Tran Blaha-modified Becke Johnson potential

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Kunduru, Lavanya; Roshan, S. C. Rakesh; Sainath, M.

2018-04-01

Assessment of band gaps for nine alkaline-earth chalcogenides namely MX (M = Ca, Sr, Ba and X = S, Se Te) compounds are reported using Tran Blaha-modified Becke Johnson (TB-mBJ) potential and its new parameterization. From the computed electronic band structures at the equilibrium lattice constants, these materials are found to be indirect band gap semiconductors at ambient conditions. The calculated band gaps are improved using TB-mBJ and its new parameterization when compared to local density approximation (LDA) and Becke Johnson potentials. We also observe that TB-mBJ new parameterization for semiconductors below 7 eV reproduces the experimental trends very well for the small band gap semiconducting alkaline-earth chalcogenides. The calculated band profiles look similar for MX compounds (electronic band structures are provided for BaS for representation purpose) using LDA and new parameterization of TB-mBJ potentials.

Strontium ruthenate-anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles

NASA Astrophysics Data System (ADS)

Ferdous, Naheed; Ertekin, Elif

2016-07-01

The epitaxial integration of functional oxides with wide band gap semiconductors offers the possibility of new material systems for electronics and energy conversion applications. We use first principles to consider an epitaxial interface between the correlated metal oxide SrRuO3 and the wide band gap semiconductor TiO2, and assess energy level alignment, interfacial chemistry, and interfacial dipole formation. Due to the ferromagnetic, half-metallic character of SrRuO3, according to which only one spin is present at the Fermi level, we demonstrate the existence of a spin dependent band alignment across the interface. For two different terminations of SrRuO3, the interface is found to be rectifying with a Schottky barrier of ≈1.3-1.6 eV, in good agreement with experiment. In the minority spin, SrRuO3 exhibits a Schottky barrier alignment with TiO2 and our calculated Schottky barrier height is in excellent agreement with previous experimental measurements. For majority spin carriers, we find that SrRuO3 recovers its exchange splitting gap and bulk-like properties within a few monolayers of the interface. These results demonstrate a possible approach to achieve spin-dependent transport across a heteroepitaxial interface between a functional oxide material and a conventional wide band gap semiconductor.

Field-effect transistor having a superlattice channel and high carrier velocities at high applied fields

DOEpatents

Chaffin, R.J.; Dawson, L.R.; Fritz, I.J.; Osbourn, G.C.; Zipperian, T.E.

1984-04-19

In a field-effect transistor comprising a semiconductor having therein a source, a drain, a channel and a gate in operational relationship, there is provided an improvement wherein said semiconductor is a superlattice comprising alternating quantum well and barrier layers, the quantum well layers comprising a first direct gap semiconductor material which in bulk form has a certain bandgap and a curve of electron velocity versus applied electric field which has a maximum electron velocity at a certain electric field, the barrier layers comprising a second semiconductor material having a bandgap wider than that of said first semiconductor material, wherein the layer thicknesses of said quantum well and barrier layers are sufficiently thin that the alternating layers constitute a superlattice having a curve of electron velocity versus applied electric field which has a maximum electron velocity at a certain electric field, and wherein the thicknesses of said quantum well layers are selected to provide a superlattice curve of electron velocity versus applied electric field whereby, at applied electric fields higher than that at which the maximum electron velocity occurs in said first material when in bulk form, the electron velocities are higher in said superlattice than they are in said first semiconductor material in bulk form.

Recent Developments in Quantum-Well Infrared Photodetectors

NASA Technical Reports Server (NTRS)

Gunapala, S. D.; Bandara, K. M. S. V.

1995-01-01

Intrinsic infrared (IR) detectors in the long wavelength range (8-20 Am) are based on an optically excited interband transition, which promotes an electron across the band gap (E(sub g)) from the valence band to the conduction band as shown. These photoelectrons can be collected efficiently, thereby producing a photocurrent in the external circuit. Since the incoming photon has to promote an electron from the valence band to the conduction band, the energy of the photon (h(sub upsilon)) must be higher than the E(sub g) of the photosensitive material. Therefore, the spectral response of the detectors can be controlled by controlling the E(sub g) of the photosensitive material. Examples for such materials are Hg(1-x), Cd(x), Te, and Pb(1-x), Sn(x), Te, in which the energy gap can be controlled by varying x. This means detection of very-long-wavelength IR radiation up to 20 microns requires small band gaps down to 62 meV. It is well known that these low band gap materials, characterized by weak bonding and low melting points, are more difficult to grow and process than large-band gap semiconductors such as GaAs. These difficulties motivate the exploration of utilizing the intersub-band transitions in multiquantum well (MQW) structures made of more refractory large-band gap semiconductors. The idea of using MQW structures to detect IR radiation can be explained by using the basic principles of quantum mechanics. The quantum well is equivalent to the well-known particle in a box problem in quantum mechanics, which can be solved by the time independent Schroudiner equation.

Fabrication of Si-As-Te ternary amorphous semiconductor in the microgravity environment (M-13)

NASA Technical Reports Server (NTRS)

Hamakawa, Yoshihiro

1993-01-01

Ternary chalcogenide Si-As-Te system is an interesting semiconductor from the aspect of both basic physics and technological applications. Since a Si-As-Te system consists of a IV-III-II hedral bonding network, it has a very large glass forming region with a wide physical constant controllability. For example, its energy gap can be controlled in a range from 0.6 eV to 2.5 eV, which corresponds to the classical semiconductor Ge (0.66 eV), Si (1.10 eV), GaAs (1.43 eV), and GaP (2.25 eV). This fact indicates that it would be a suitable system to investigate the compositional dependence of the atomic and electronic properties in the random network of solids. In spite of these significant advantages in the Si-As-Te amorphous system, a big barrier impending the wide utilization of this material is the huge difficulty encountered in the material preparation which results from large differences in the weight density, melting point, and vapor pressure of individual elements used for the alloying composition. The objective of the FMPT/M13 experiment is to fabricate homogeneous multi-component amorphous semiconductors in the microgravity environment of space, and to make a series of comparative characterizations of the amorphous structures and their basic physical constants on the materials prepared both in space and in normal terrestrial gravity.

Origin of spin gapless semiconductor behavior in CoFeCrGa: Theory and Experiment

DOE PAGES

Bainsla, Lakhan; Mallick, A. I.; Raja, M. Manivel; ...

2015-07-08

Despite a plethora of materials suggested for spintronic applications, a new class of materials has emerged, namely spin gapless semiconductors (SGS), which offers potentially more advantageous properties than existing ones. These magnetic semiconductors exhibit a finite band gap for one spin channel and a closed gap for the other. Supported by electronic-structure calculations, we report evidence of SGS behavior in equiatomic quaternary CoFeCrGa, having a cubic Heusler (prototype LiMgPdSn) structure but exhibiting chemical disorder (DO 3 structure). CoFeCrGa is found to transform from SGS to half-metallic phase under pressure, which is attributed to unique electronic-structure features. The saturation magnetization (Mmore » S) was obtained at 8K agrees with the Slater-Pauling rule and the Curie temperature (T C) is found to exceed 400K. Carrier concentration (up to 250K) and electrical conductivity are observed to be nearly temperature independent, prerequisites for SGS. The anomalous Hall coefficient is estimated to be 185S/cm at 5K. Considering the SGS properties and high T C, this material appears to be promising for spintronic applications.« less

Excited State Properties of Hybrid Perovskites.

PubMed

Saba, Michele; Quochi, Francesco; Mura, Andrea; Bongiovanni, Giovanni

2016-01-19

Metal halide perovskites have come to the attention of the scientific community for the progress achieved in solar light conversion. Energy sustainability is one of the priorities of our society, and materials advancements resulting in low-cost but efficient solar cells and large-area lighting devices represent a major goal for applied research. From a basic point of view, perovskites are an exotic class of hybrid materials combining some merits of organic and inorganic semiconductors: large optical absorption, large mobilities, and tunable band gap together with the possibility to be processed in solution. When a novel class of promising semiconductors comes into the limelight, lively discussions ensue on the photophysics of band-edge excitations, because just the states close to the band edge are entailed in energy/charge transport and light emission. This was the case several decades ago for III-V semiconductors, it has been up to 10 years ago for organics, and it is currently the case for perovskites. Our aim in this Account is to rationalize the body of experimental evidence on perovskite photophysics in a coherent theoretical framework, borrowing from the knowledge acquired over the years in materials optoelectronics. A crucial question is whether photon absorption leads to a population of unbound, conductive free charges or instead excitons, neutral and insulating bound states created by Coulomb interaction just below the energy of the band gap. We first focus on the experimental estimates of the exciton binding energy (Eb): at room temperature, Eb is comparable to the thermal energy kBT in MAPbI3 and increases up to values 2-3kBT in wide band gap MAPbBr3 and MAPbCl3. Statistical considerations predict that these values, even though comparable to or larger than thermal energy, let free carriers prevail over bound excitons for all levels of excitation densities relevant for devices. The analysis of photophysics evidence confirms that all hybrid halide perovskites behave as free-charge semiconductors. Thanks to such property, in combination with band gap energies covering the entire solar spectrum, perovskites represent a promising materials platform for highly efficient, single and multijunction solar cells. Concerning the use of perovskites as color-tunable materials in light emitting devices, free-charges are not the preferred species, as they recombine radiatively through a bimolecular process that is inefficient at the charge-injection levels typical of LED operation. Strategies to overcome this limit, and thus extend the use of perovskite materials beyond solar energy conversion, could be borrowed from inorganic semiconductor optoelectronics and include the fabrication of nanostructures with reduced dimensionality to alter the electronic density of states, as well as engineering composite materials.

Exploration of Gas Discharges with GaAs, GaP and ZnSe Electrodes Under Atmospheric Pressure

NASA Astrophysics Data System (ADS)

Kurt, H. Hilal

2018-03-01

This work reports on the electrical and optical characterization of the atmospheric pressure glow discharge regimes for different semiconductor electrodes made of GaAs, GaP and ZnSe. The discharge cell is driven by DC feeding voltages at a wide pressure range of 0.66-120 kPa in argon and air media for different interelectrode gaps. The discharge phenomena including different stages of discharges such as glow and Townsend breakdown have been examined. In addition, the infrared sensitivities of the semiconducting materials are evaluated in the micro-discharge cell and discharge light emission measurements have been performed. The qualities of the semiconducting electrode samples can be determined by seeking the homogeneity of the discharge light emission for the optoelectronic device applications. Operation of optical devices under atmospheric pressures gives certain advantages for manufacturing of the devices including the material processing and surface treatment procedures. Besides, finite element analyses of the overall experimental system have been performed for the abovementioned semiconductors. The electron densities and potential patterns have been determined on the discharge cell plane between the electrodes. The findings have proven that the electron densities along the plasma cell depend on both the semiconductor type and plasma parameters.

Spin manipulation with magnetic semiconductor barriers.

PubMed

Miao, Guo-Xing; Moodera, Jagadeesh S

2015-01-14

Magnetic semiconductors are a class of materials with special spin-filtering capabilities with magnetically tunable energy gaps. Many of these materials also possess another intrinsic property: indirect exchange interaction between the localized magnetic moments and the adjacent free electrons, which manifests as an extremely large effective magnetic field applying only on the spin degrees of freedom of the free electrons. Novel device concepts can be created by taking advantage of these properties. We discuss in the article the basic principles of these phenomena, and potential ways of applying them in constructing spintronic devices.

Narrow band gap amorphous silicon semiconductors

DOEpatents

Madan, A.; Mahan, A.H.

1985-01-10

Disclosed is a narrow band gap amorphous silicon semiconductor comprising an alloy of amorphous silicon and a band gap narrowing element selected from the group consisting of Sn, Ge, and Pb, with an electron donor dopant selected from the group consisting of P, As, Sb, Bi and N. The process for producing the narrow band gap amorphous silicon semiconductor comprises the steps of forming an alloy comprising amorphous silicon and at least one of the aforesaid band gap narrowing elements in amount sufficient to narrow the band gap of the silicon semiconductor alloy below that of amorphous silicon, and also utilizing sufficient amounts of the aforesaid electron donor dopant to maintain the amorphous silicon alloy as an n-type semiconductor.

Thermoelectric Performance Enhancement by Surrounding Crystalline Semiconductors with Metallic Nanoparticles

NASA Technical Reports Server (NTRS)

Kim, Hyun-Jung; King, Glen C.; Park, Yeonjoon; Lee, Kunik; Choi, Sang H.

2011-01-01

Direct conversion of thermal energy to electricity by thermoelectric (TE) devices may play a key role in future energy production and utilization. However, relatively poor performance of current TE materials has slowed development of new energy conversion applications. Recent reports have shown that the dimensionless Figure of Merit, ZT, for TE devices can be increased beyond the state-of-the-art level by nanoscale structuring of materials to reduce their thermal conductivity. New morphologically designed TE materials have been fabricated at the NASA Langley Research Center, and their characterization is underway. These newly designed materials are based on semiconductor crystal grains whose surfaces are surrounded by metallic nanoparticles. The nanoscale particles are used to tailor the thermal and electrical conduction properties for TE applications by altering the phonon and electron transport pathways. A sample of bismuth telluride decorated with metallic nanoparticles showed less thermal conductivity and twice the electrical conductivity at room temperature as compared to pure Bi2Te3. Apparently, electrons cross easily between semiconductor crystal grains via the intervening metallic nanoparticle bridges, but phonons are scattered at the interfacing gaps. Hence, if the interfacing gap is larger than the mean free path of the phonon, thermal energy transmission from one grain to others is reduced. Here we describe the design and analysis of these new materials that offer substantial improvements in thermoelectric performance.

An investigation of the optical constants and band gap of chromium disilicide

NASA Technical Reports Server (NTRS)

Bost, M. C.; Mahan, John E.

1988-01-01

Optical properties of polycrystalline thin films of CrSi2 grown by the diffusion couple method on silicon substrates were investigated. An analysis of the energy dependence of the absorption coefficient indicates that the material is an indirect forbidden gap semiconductor with a band-gap value of slightly less than 0.35 eV. This result was confirmed by measurements of the temperature dependence of the intrinsic conductivity. The value of the bandgap corresponds well to an important window of transparency in the earth's atmosphere (3-5 microns), which makes the material of potential interest for IR detector applications.

Efficient semiconductor multicycle terahertz pulse source

NASA Astrophysics Data System (ADS)

Nugraha, P. S.; Krizsán, G.; Polónyi, Gy; Mechler, M. I.; Hebling, J.; Tóth, Gy; Fülöp, J. A.

2018-05-01

Multicycle THz pulse generation by optical rectification in GaP semiconductor nonlinear material is investigated by numerical simulations. It is shown that GaP can be an efficient and versatile source with up to about 8% conversion efficiency and a tuning range from 0.1 THz to about 7 THz. Contact-grating technology for pulse-front tilt can ensure an excellent focusability and scaling the THz pulse energy beyond 1 mJ. Shapeable infrared pump pulses with a constant intensity-modulation period can be delivered for example by a flexible and efficient dual-chirped optical parametric amplifier. Potential applications include linear and nonlinear THz spectroscopy and THz-driven acceleration of electrons.

Nanocrystalline ZnON; High mobility and low band gap semiconductor material for high performance switch transistor and image sensor application

PubMed Central

Lee, Eunha; Benayad, Anass; Shin, Taeho; Lee, HyungIk; Ko, Dong-Su; Kim, Tae Sang; Son, Kyoung Seok; Ryu, Myungkwan; Jeon, Sanghun; Park, Gyeong-Su

2014-01-01

Interest in oxide semiconductors stems from benefits, primarily their ease of process, relatively high mobility (0.3–10 cm2/vs), and wide-bandgap. However, for practical future electronic devices, the channel mobility should be further increased over 50 cm2/vs and wide-bandgap is not suitable for photo/image sensor applications. The incorporation of nitrogen into ZnO semiconductor can be tailored to increase channel mobility, enhance the optical absorption for whole visible light and form uniform micro-structure, satisfying the desirable attributes essential for high performance transistor and visible light photo-sensors on large area platform. Here, we present electronic, optical and microstructural properties of ZnON, a composite of Zn3N2 and ZnO. Well-optimized ZnON material presents high mobility exceeding 100 cm2V−1s−1, the band-gap of 1.3 eV and nanocrystalline structure with multiphase. We found that mobility, microstructure, electronic structure, band-gap and trap properties of ZnON are varied with nitrogen concentration in ZnO. Accordingly, the performance of ZnON-based device can be adjustable to meet the requisite of both switch device and image-sensor potentials. These results demonstrate how device and material attributes of ZnON can be optimized for new device strategies in display technology and we expect the ZnON will be applicable to a wide range of imaging/display devices. PMID:24824778

Editorial

NASA Astrophysics Data System (ADS)

Bruzzi, Mara; Cartiglia, Nicolo; Pace, Emanuele; Talamonti, Cinzia

2015-10-01

The 10th edition of the International Conference on Radiation Effects on Semiconductor Materials, Detectors and Devices (RESMDD) was held in Florence, at Dipartimento di Fisica ed Astronomia on October 8-10, 2014. It has been aimed at discussing frontier research activities in several application fields as nuclear and particle physics, astrophysics, medical and solid-state physics. Main topics discussed in this conference concern performance of heavily irradiated silicon detectors, developments required for the luminosity upgrade of the Large Hadron Collider (HL-LHC), ultra-fast silicon detectors design and manufacturing, high-band gap semiconductor detectors, novel semiconductor-based devices for medical applications, radiation damage issues in semiconductors and related radiation-hardening technologies.

Structural analysis, electronic properties, and band gaps of a graphene nanoribbon: A new 2D materials

NASA Astrophysics Data System (ADS)

Dass, Devi

2018-03-01

Graphene nanoribbon (GNR), a new 2D carbon nanomaterial, has some unique features and special properties that offer a great potential for interconnect, nanoelectronic devices, optoelectronics, and nanophotonics. This paper reports the structural analysis, electronic properties, and band gaps of a GNR considering different chirality combinations obtained using the pz orbital tight binding model. In structural analysis, the analytical expressions for GNRs have been developed and verified using the simulation for the first time. It has been found that the total number of unit cells and carbon atoms within an overall unit cell and molecular structure of a GNR have been changed with the change in their chirality values which are similar to the values calculated using the developed analytical expressions thus validating both the simulation as well as analytical results. Further, the electronic band structures at different chirality values have been shown for the identification of metallic and semiconductor properties of a GNR. It has been concluded that all zigzag edge GNRs are metallic with very small band gaps range whereas all armchair GNRs show both the metallic and semiconductor nature with very small and high band gaps range. Again, the total number of subbands in each electronic band structure is equal to the total number of carbon atoms present in overall unit cell of the corresponding GNR. The semiconductors GNRs can be used as a channel material in field effect transistor suitable for advanced CMOS technology whereas the metallic GNRs could be used for interconnect.

Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alidoust, Nima; Lessio, Martina; Carter, Emily A., E-mail: eac@princeton.edu

2016-01-14

Solar cells based on single pn junctions, employing single-gap semiconductors can ideally achieve efficiencies as high as 34%. Developing solar cells based on intermediate-band semiconductors (IBSCs), which can absorb light across multiple band gaps, is a possible way to defy this theoretical limit and achieve efficiencies as high as 60%. Here, we use first principles quantum mechanics methods and introduce CoO and Co{sub 0.25}Ni{sub 0.75}O as possible IBSCs. We show that the conduction band in both of these materials is divided into two distinct bands separated by a band gap. We further show that the lower conduction band (i.e., themore » intermediate band) is wider in Co{sub 0.25}Ni{sub 0.75}O compared with CoO. This should enhance light absorption from the valence band edge to the intermediate band, making Co{sub 0.25}Ni{sub 0.75}O more appropriate for use as an IBSC. Our findings provide the basis for future attempts to partially populate the intermediate band and to reduce the lower band gap in Co{sub 0.25}Ni{sub 0.75}O in order to enhance the potential of this material for use in IBSC solar cell technologies. Furthermore, with proper identification of heterojunctions and dopants, CoO and Co{sub 0.25}Ni{sub 0.75}O could be used in multi-color light emitting diode and laser technologies.« less

Coherent Optical Control of Electronic Excitations in Wide-Band-Gap Semiconductor Structures

DTIC Science & Technology

2015-05-01

ABSTRACT The main objective of this research is to study coherent quantum effects, such as Rabi oscillations in optical spectra of wide- band-gap...field corresponds to the rotation of the B vector about the pseudo field vector, Ω, with components determined by the effective Rabi frequency ( )e...to examine coherent quantum effects, such as Rabi oscillations and quantum entanglement in optical spectra of wide-band-gap materials, and to

Sustainable p-type copper selenide solar material with ultra-large absorption coefficient

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Erica M.; Williams, Logan; Olvera, Alan

We report the synthesis of CTSe, a p-type titanium copper selenide semiconductor. Its band gap (1.15 eV) and its ultra-large absorption coefficient (10 5 cm −1 ) in the entire visible range make it a promising Earth-abundant solar absorber material.

Sustainable p-type copper selenide solar material with ultra-large absorption coefficient

DOE PAGES

Chen, Erica M.; Williams, Logan; Olvera, Alan; ...

2018-01-01

We report the synthesis of CTSe, a p-type titanium copper selenide semiconductor. Its band gap (1.15 eV) and its ultra-large absorption coefficient (10 5 cm −1 ) in the entire visible range make it a promising Earth-abundant solar absorber material.

Electron transport in high aspect ratio semiconductor nanowires and metal-semiconductor interfaces

NASA Astrophysics Data System (ADS)

Sun, Zhuting

We are facing variability problems for modern semiconductor transistors due to the fact that the performances of nominally identical devices in the scale of 10 100 nm could be dramatically different attributed to the small manufacturing variations. Different doping strategies give statistical variations in the number of dopant atom density ND in the channel. The material size gives variations in wire diameter dW. And the immediate environment of the material leads to an additional level of variability. E.g. vacuum-semiconductor interface causes variations in surface state density Ds, metal-semiconductor interface causes variations in Schottky barrier and dielectric semiconductor interface induces dielectric confinement at small scales. To approach these variability problems, I choose Si-doped GaAs nanowires as an example. I investigate transport in Si-doped GaAs nanowire (NW) samples contacted by lithographically patterned Gold-Titanium films as function of temperature T. I find a drastically different temperature dependence between the wire resistance RW, which is relatively weak, and the zero bias resistance RC, which is strong. I show that the data are consistent with a model based on a sharp donor energy level slightly above the bottom of the semiconductor conduction band and develop a simple method for using transport measurements for estimates of the doping density after nanowire growth. I discuss the predictions of effective free carrier density n eff as function of the surface state density Ds and wire size dW. I also describe a correction to the widely used model of Schottky contacts that improves thermodynamic consistency of the Schottky tunnel barrier profile and show that the original theory may underestimate the barrier conductance under certain conditions. I also provide analytical calculations for shallow silicon dopant energy in GaAs crystals, and find the presence of dielectrics (dielectric screening) and free carriers (Coulomb screening) cause a reduction of ionization energy and shift the donor energy level ED upward, accompanying conduction band EC shift downward due to band gap narrowing for doped semiconductor material. The theoretical results are in a reasonable agreement with previous experimental data. I also find that when the material reduces to nanoscale, dielectric confinement and surface depletion compete with both Coulomb screening and dielectric screening that shift the donor level ED down towards the band gap. The calculation should be appropriate for all types of semiconductors and dopant species.

Pseudo-Jahn-Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer.

PubMed

Chowdhury, Chandra; Jahiruddin, Sheik; Datta, Ayan

2016-04-07

Phosphorene (Pn) is stabilized as a layered material like graphite, yet it possess a natural direct band gap (Eg = 2.0 eV). Interestingly, unlike graphene, Pn exhibits a much richer phase diagram which includes distorted forms like the stapler-clip (black Pn, α form) and chairlike (blue Pn, β form) structures. The existence of these phases is attributed to pseudo-Jahn-Teller (PJT) instability of planar hexagonal P6(6-) rings. In both cases, the condition for vibronic instability of the planar P6(6-) rings is satisfied. Doping with electron donors like tetrathiafulvalene and tetraamino-tetrathiafulvalene and electron acceptors like tetracyanoquinodimethane and tetracyanoethylene convert blue Pn into N-type and black Pn into efficient P-type semiconductors, respectively. Interestingly, pristine blue Pn, an indirect gap semiconductor, gets converted into a direct gap semiconductor on electron or hole doping. Because of comparatively smaller undulation in blue Pn (with respect to black Pn), the van der Waals interactions between the dopants and blue Pn is stronger. PJT distortions for two-dimensional phosphorus provides a unified understanding of structural features and chemical reactivity in its different phases.

Final Technical Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Lian

2017-03-08

Our BES supported program integrates molecular beam epitaxy growth with in situ atomic scale imaging using scanning tunneling microscopy/spectroscopy and atomic force microscopy. Aided by density functional theory calculations, we explore enhanced functionalities emerging from the interplay of strain, proximity, and spin-orbit interactions in heterostructures of wide band gap semiconductors, graphene, and Dirac materials, focusing on three thrusts: 1) doping wide bandgap semiconductors and graphene; 2) graphene nanoribbons and graphene-semiconductor heterostructures; and 3) Dirac materials. Our findings and discoveries have led to the publication of one book chapter and twenty-three refereed journal articles, including several in high impact journals suchmore » as Nature Communications, Physical Review Letters, and Nano Letters. Highlights of each thrust are provided in the report.« less

Electron-ion coupling in semiconductors beyond Fermi's Golden Rule [On the electron-ion coupling in semiconductors beyond Fermi's Golden Rule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Medvedev, Nikita; Li, Zheng; Tkachenko, Victor

2017-01-31

In the present study, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently bonded materials, and thus, the heating of atomic lattice. Utilizing this dependence, we test various models of electron-ion coupling. The simulation technique is based on tight-binding molecular dynamics. Our simulations with the dedicated hybrid approach (XTANT) indicate that the widely used Fermi's golden rule can break down describing material excitation on femtosecond time scales. In contrast, dynamical coupling proposed in this work yields a reasonably good agreement ofmore » simulation results with available experimental data.« less

High-temperature ferromagnetism in new n-type Fe-doped ferromagnetic semiconductor (In,Fe)Sb

NASA Astrophysics Data System (ADS)

Thanh Tu, Nguyen; Hai, Pham Nam; Anh, Le Duc; Tanaka, Masaaki

2018-06-01

Over the past two decades, intensive studies on various ferromagnetic semiconductor (FMS) materials have failed to realize reliable FMSs that have a high Curie temperature (T C > 300 K), good compatibility with semiconductor electronics, and characteristics superior to those of their nonmagnetic host semiconductors. Here, we demonstrate a new n-type Fe-doped narrow-gap III–V FMS, (In1‑ x ,Fe x )Sb. Its T C is unexpectedly high, reaching ∼335 K at a modest Fe concentration (x) of 16%. The anomalous Hall effect and magnetic circular dichroism (MCD) spectroscopy indicate that the high-temperature ferromagnetism in (In,Fe)Sb thin films is intrinsic and originates from the zinc-blende (In,Fe)Sb alloy semiconductor.

Tutorial: Junction spectroscopy techniques and deep-level defects in semiconductors

NASA Astrophysics Data System (ADS)

Peaker, A. R.; Markevich, V. P.; Coutinho, J.

2018-04-01

The term junction spectroscopy embraces a wide range of techniques used to explore the properties of semiconductor materials and semiconductor devices. In this tutorial review, we describe the most widely used junction spectroscopy approaches for characterizing deep-level defects in semiconductors and present some of the early work on which the principles of today's methodology are based. We outline ab-initio calculations of defect properties and give examples of how density functional theory in conjunction with formation energy and marker methods can be used to guide the interpretation of experimental results. We review recombination, generation, and trapping of charge carriers associated with defects. We consider thermally driven emission and capture and describe the techniques of Deep Level Transient Spectroscopy (DLTS), high resolution Laplace DLTS, admittance spectroscopy, and scanning DLTS. For the study of minority carrier related processes and wide gap materials, we consider Minority Carrier Transient Spectroscopy (MCTS), Optical DLTS, and deep level optical transient spectroscopy together with some of their many variants. Capacitance, current, and conductance measurements enable carrier exchange processes associated with the defects to be detected. We explain how these methods are used in order to understand the behaviour of point defects and the determination of charge states and negative-U (Hubbard correlation energy) behaviour. We provide, or reference, examples from a wide range of materials including Si, SiGe, GaAs, GaP, GaN, InGaN, InAlN, and ZnO.

Active Control of Charge Density Waves at Degenerate Semiconductor Interfaces

NASA Astrophysics Data System (ADS)

Vinnakota, Raj; Genov, Dentcho

We present numerical modeling of an active electronically controlled highly confined charge-density waves, i.e. surface plasmon polaritons (SPPs) at the metallurgic interfaces of degenerate semiconductor materials. An electro-optic switching element for fully-functional plasmonic circuits based on p-n junction semiconductor Surface Plasmon Polariton (SPP) waveguide is shown. Two figures of merits are introduced and parametric study has been performed identifying the device optimal operation range. The Indium Gallium Arsenide (In0.53Ga0.47As) is identified as the best semiconductor material for the device providing high optical confinement, reduced system size and fast operation. The electro-optic SPP switching element is shown to operate at signal modulation up to -24dB and switching rates surpassing 100GHz, thus potentially providing a new pathway toward bridging the gap between electronic and photonic devices. The current work is funded by the NSF EPSCoR CIMM project under award #OIA-1541079.

Prediction of weak and strong topological insulators in layered semiconductors.

NASA Astrophysics Data System (ADS)

Felser, Claudia

2013-03-01

We investigate a new class of ternary materials such as LiAuSe and KHgSb with a honeycomb structure in Au-Se and Hg-Sb layers. We demonstrate the band inversion in these materials similar to HgTe, which is a strong precondition for existence of the topological surface states. In contrast with graphene, these materials exhibit strong spin-orbit coupling and a small direct band gap at the point. Since these materials are centrosymmetric, it is straightforward to determine the parity of their wave functions, and hence their topological character. Surprisingly, the compound with strong spin-orbit coupling (KHgSb) is trivial, whereas LiAuSe is found to be a topological insulator. However KHgSb is a weak topological insulators in case of an odd number of layers in the primitive unit cell. Here, the single-layered KHgSb shows a large bulk energy gap of 0.24 eV. Its side surface hosts metallic surface states, forming two anisotropic Dirac cones. Although the stacking of even-layered structures leads to trivial insulators, the structures can host a quantum spin Hall layer with a large bulk gap, if an additional single layer exists as a stacking fault in the crystal. The reported honeycomb compounds can serve as prototypes to aid in the finding of new weak topological insulators in layered small-gap semiconductors. In collaboration with Binghai Yan, Lukas Müchler, Hai-Jun Zhang, Shou-Cheng Zhang and Jürgen Kübler.

Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite

PubMed Central

Scanlon, David O.; Walsh, Aron

2015-01-01

The cuprous oxide based ternary delafossite semiconductors have been well studied in the context of p-type transparent conducting oxides. CuAlO2, CuGaO2 and CuInO2 represent a homologous series where the electronic properties can be tuned over a large range. The optical transparency of these materials has been associated with dipole forbidden transitions, which are related to the linear O—Cu—O coordination motif. The recent demonstration that these materials can be synthesized in tetrahedral structures (wurtzite analogues of the chalcopyrite lattice) opens up a new vista of applications. We investigate the underlying structure–property relationships (for Group 3 and 13 metals), from the perspective of first-principles materials modelling, towards developing earth-abundant photoactive metal oxides. All materials studied possess indirect fundamental band gaps ranging from 1 to 2 eV, which are smaller than their delafossite counterparts, although in all cases the difference between direct and indirect band gaps is less than 0.03 eV. PMID:26634726

Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite.

PubMed

Scanlon, David O; Walsh, Aron

2015-12-01

The cuprous oxide based ternary delafossite semiconductors have been well studied in the context of p-type transparent conducting oxides. CuAlO2, CuGaO2 and CuInO2 represent a homologous series where the electronic properties can be tuned over a large range. The optical transparency of these materials has been associated with dipole forbidden transitions, which are related to the linear O-Cu-O coordination motif. The recent demonstration that these materials can be synthesized in tetrahedral structures (wurtzite analogues of the chalcopyrite lattice) opens up a new vista of applications. We investigate the underlying structure-property relationships (for Group 3 and 13 metals), from the perspective of first-principles materials modelling, towards developing earth-abundant photoactive metal oxides. All materials studied possess indirect fundamental band gaps ranging from 1 to 2 eV, which are smaller than their delafossite counterparts, although in all cases the difference between direct and indirect band gaps is less than 0.03 eV.

Thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap semiconductors SiC, GaN, and ZnO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Zheng; Lü, Tie-Yu; Wang, Hui-Qiong

We have investigated the thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap(n-type) semiconductors SiC, GaN, and ZnO based on first-principles calculations and Boltzmann transport theory. Our results show that the thermoelectric performance increases from 3C to 6H, 4H, and 2H structures with an increase of hexagonality for SiC. However, for GaN and ZnO, their power factors show a very weak dependence on the polytype. Detailed analysis of the thermoelectric properties with respect to temperature and carrier concentration of 4H-SiC, 2H-GaN, and 2H-ZnO shows that the figure of merit of these three compounds increases with temperature,more » indicating the promising potential applications of these thermoelectric materials at high temperature. The significant difference of the polytype-dependent thermoelectric properties among SiC, GaN, and ZnO might be related to the competition between covalency and ionicity in these semiconductors. Our calculations may provide a new way to enhance the thermoelectric properties of wide-band-gap semiconductors through atomic structure design, especially hexagonality design for SiC.« less

Vertical power MOS transistor as a thermoelectric quasi-nanowire device

NASA Astrophysics Data System (ADS)

Roizin, Gregory; Beeri, Ofer; Peretz, Mor Mordechai; Gelbstein, Yaniv

2016-12-01

Nano-materials exhibit superior performance over bulk materials in a variety of applications such as direct heat to electricity thermoelectric generators (TEGs) and many more. However, a gap still exists for the integration of these nano-materials into practical applications. This study explores the feasibility of utilizing the advantages of nano-materials' thermo-electric properties, using regular bulk technology. Present-day TEGs are often applied by dedicated thermoelectric materials such as semiconductor alloys (e.g., PbTe, BiTe) whereas the standard semiconductor materials such as the doped silicon have not been widely addressed, with limited exceptions of nanowires. This study attempts to close the gap between the nano-materials' properties and the well-established bulk devices, approached for the first time by exploiting the nano-metric dimensions of the conductive channel in metal-oxide-semiconductor (MOS) structures. A significantly higher electrical current than expected from a bulk silicon device has been experimentally measured as a result of the application of a positive gate voltage and a temperature gradient between the "source" and the "drain" terminals of a commercial NMOS transistor. This finding implies on a "quasi-nanowire" behaviour of the transistor channel, which can be easily controlled by the transistor's gate voltage that is applied. This phenomenon enables a considerable improvement of silicon based TEGs, fabricated by traditional silicon technology. Four times higher ZT values (TEG quality factor) compared to conventional bulk silicon have been observed for an off-the-shelf silicon device. By optimizing the device, it is believed that even higher ZT values can be achieved.

High band gap 2-6 and 3-5 tunneling junctions for silicon multijunction solar cells

NASA Technical Reports Server (NTRS)

Daud, Taher (Inventor); Kachare, Akaram H. (Inventor)

1986-01-01

A multijunction silicon solar cell of high efficiency is provided by providing a tunnel junction between the solar cell junctions to connect them in series. The tunnel junction is comprised of p+ and n+ layers of high band gap 3-5 or 2-6 semiconductor materials that match the lattice structure of silicon, such as GaP (band gap 2.24 eV) or ZnS (band gap 3.6 eV). Each of which has a perfect lattice match with silicon to avoid defects normally associated with lattice mismatch.

The excitonic photoluminescence mechanism and lasing action in band-gap-tunable CdS(1-x)Se(x) nanostructures.

PubMed

Dai, Jun; Zhou, Pengxia; Lu, Junfeng; Zheng, Hongge; Guo, Jiyuan; Wang, Fang; Gu, Ning; Xu, Chunxiang

2016-01-14

Bandgap tunable semiconductor materials have wide application in integrated-optoelectronic and communication devices. The CdS1-xSex ternary semiconductor materials covering green-red bands have been reported previously, but their basic band-gap and optical properties crucial to the performance of the CdS1-xSex-based optoelectronic devices have not been deeply understood. In this paper, we theoretically simulated and discussed the feasibility of bandgap-tunable CdS1-xSex nanomaterials for designing wavelength tunable microlasers. Then we fabricated the CdS1-xSex nanobelts with their band gap ranging from 2.4 to 1.74 eV by adjusting the composition ratio x in the vapor-phase-transport growth process. The temperature-dependent photoluminescence and exciton-related optical constants of the CdS1-xSex nanobelts were carefully demonstrated. Finally, the wavelength-tunable Fabry-Perot lasing in CdS1-xSex nanobelts was obtained, and the Fabry-Perot lasing mechanism was numerically simulated by the FDTD method. The systematic results on the mechanism of the tunable band gap, exciton properties and lasing of the CdS1-xSex nanostructure help us deeply understand the intrinsic optical properties of this material, and will build a strong foundation for future application of green-red wavelength-tunable CdS1-xSex microlasers.

Visible light active 2D C3N4-CdS hetero-junction photocatalyst for effective removal of azo dye by photodegradation

NASA Astrophysics Data System (ADS)

Ghosh Chaudhuri, Rajib; Chaturvedi, Ashwin; Iype, Eldhose

2018-03-01

A hetero-junction two dimensional photocatalyst that consists of organic semiconductor carbon nitride (C3N4) and inorganic semiconductor CdS, which acts as the light harvesting units and heterogeneous catalyst, was developed for the degradation of azo dye methyl orange (MO). Both materials are visible light active semiconductor. So the effective band gap of this heterojunction materials does not significantly change the visible light activity, but the injection of electrons from excited C3N4 to CdS increases the stability of hole-electron pair and that ultimately enhances the photocatalytic activity. This heterojunction catalyst finally can remove 97% of dyes and that is comparatively higher than individual pure materials. Finally, by using DFT analysis the band structure and the level diagrams of this photocatalyst are also analyzed.

Core x-ray spectra in semiconductors and the Mahan-Nozieres-De Dominicis model

NASA Astrophysics Data System (ADS)

Livins, Peteris

1998-10-01

The Mahan-Nozières-De Dominicis (MND) model of core x-ray spectra is examined for semiconductors. Due to the finite band gap, the Anderson orthogonality does not occur, and thus spectra near the band edge can be calculated without the shakeup contribution. For semiconductors, and not only for metals, we investigate whether the remaining many-particle dynamic exchange effect of the MND model, or so-called replacement, can significantly alter x-ray spectral shapes near the band edge from those obtained from a straightforward final-state rule. For both emission and absorption, in the absence of shakeup, an exact formulation suitable for materials with band structure is discussed. A numerical model for a semiconductor with a 1-eV band gap demonstrates the band-edge modifications, and shows a 50% effect at the band edge, indicating that this dynamic exchange effect can be significant and should be considered in any specific emission or absorption calculation for a semiconductor. Although the ineffectiveness of the orthogonality theorem in semiconductors is emphasized, a suppression near the band edge also remains a possibility. Included is a discussion on the breakdown of the final-state rule. In addition, connection is made to the determinantal approach of Ohtaka and Tanabe.

DFT investigations of the hydrogenation effect on silicene/graphene hybrids.

PubMed

Drissi, L B; Saidi, E H; Bousmina, M; Fassi-Fehri, O

2012-12-05

We report here a study on the effect of hydrogenation on a new one-atom thick material made of silicon and carbon atoms (silicene/graphene (SG) hybrid) within density functional theory. The structural, electronic and magnetic properties are investigated for non-, semi- and fully hydrogenated SG hybrids in a chair configuration and are compared with their parent materials. Calculations reveal that pure SG is a non-zero band gap semi-conductor with stable planar honeycomb structure. So mixing C and Si in an alternating manner gives another way to generate a finite band gap in one-atom thick materials. Fully hydrogenation makes the gap larger; however half chemical modification with H reduces the gap in favor of ferromagnetism order. The findings of this work open a wide spectrum of possibilities for designing SG-based nanodevices with controlled and tuned properties.

CsSnI[subscript 3]: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chung, In; Song, Jung-Hwan; Im, Jino

CsSnI{sub 3} is an unusual perovskite that undergoes complex displacive and reconstructive phase transitions and exhibits near-infrared emission at room temperature. Experimental and theoretical studies of CsSnI{sub 3} have been limited by the lack of detailed crystal structure characterization and chemical instability. Here we describe the synthesis of pure polymorphic crystals, the preparation of large crack-/bubble-free ingots, the refined single-crystal structures, and temperature-dependent charge transport and optical properties of CsSnI{sub 3}, coupled with ab initio first-principles density functional theory (DFT) calculations. In situ temperature-dependent single-crystal and synchrotron powder X-ray diffraction studies reveal the origin of polymorphous phase transitions of CsSnI{submore » 3}. The black orthorhombic form of CsSnI{sub 3} demonstrates one of the largest volumetric thermal expansion coefficients for inorganic solids. Electrical conductivity, Hall effect, and thermopower measurements on it show p-type metallic behavior with low carrier density, despite the optical band gap of 1.3 eV. Hall effect measurements of the black orthorhombic perovskite phase of CsSnI{sub 3} indicate that it is a p-type direct band gap semiconductor with carrier concentration at room temperature of {approx} 10{sup 17} cm{sup -3} and a hole mobility of {approx} 585 cm{sup 2} V{sup -1} s{sup -1}. The hole mobility is one of the highest observed among p-type semiconductors with comparable band gaps. Its powders exhibit a strong room-temperature near-IR emission spectrum at 950 nm. Remarkably, the values of the electrical conductivity and photoluminescence intensity increase with heat treatment. The DFT calculations show that the screened-exchange local density approximation-derived band gap agrees well with the experimentally measured band gap. Calculations of the formation energy of defects strongly suggest that the electrical and light emission properties possibly result from Sn defects in the crystal structure, which arise intrinsically. Thus, although stoichiometric CsSnI{sub 3} is a semiconductor, the material is prone to intrinsic defects associated with Sn vacancies. This creates highly mobile holes which cause the materials to appear metallic.« less

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Burger, Arnold; Dudley, Michael; Matyi, Richard J.; Ramachandran, Narayanan; Sha, Yi-Gao; Volz, Martin; Shih, Hung-Dah

1998-01-01

Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths, In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors.The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk II-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology. The electrical and optical properties of semiconductor materials depend on the native point defects, (the deviation from stoichiometry), and the impurity or dopant distribution. To date, the bulk growth of ZnSe substrates has been plagued with problems related to defects such as non-uniform distributions of native defects, impurities and dopants, lattice strain, dislocations, grain boundaries, and second phase inclusions which greatly effect the device performance. In the bulk crystal growth of some technologically important semiconductors, such as ZnTe, CdS, ZnSe and ZnS, vapor growth techniques have significant advantages over melt growth techniques due to the high melting points of these materials.

Optical characterization of semiconductor materials by using FTIR-PAS

NASA Astrophysics Data System (ADS)

Arévalo, Fabiola; Saavedra, Renato; Paulraj, M.

2008-11-01

In this paper we discuss the procedures for photoacoustic measurements for semiconducting materials, including bulk samples like Gallium Antimonide (GaSb). The optical absorption at photon energies near the band gap was measured at room temperature using Fourier Transform Infrared Photoacoustic spectroscopy (FTIR-PAS). Measurements were performed using a NEXUS 670 FTIR-spectrometer (from Thermo Nicolet) with a MTEC model 300 PA cell (MTEC Photoacoustics, Inc.). Optical properties of the studied samples were determined from their room temperature PA spectra and band gaps were calculated directly from absorption spectra

Synthesis of crumpled nanosheets of polymeric carbon nitride from melamine cyanurate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dante, Roberto C., E-mail: rcdante@yahoo.com; Martín-Ramos, Pablo; Sánchez-Arévalo, F.M.

2013-05-01

Polymeric carbon nitride was synthesized by pyrolysis in nitrogen flux at different temperatures between 450 and 700 °C using melamine cyanurate as a reagent and sulfuric acid as a catalyst. The obtained carbon nitride consisted of curled nanosheets (650 °C), and globular particles (700 °C) with formula C₆N₇NHNH₂. The reaction yield of the catalyzed reaction was around the 15% for the sample treated at 700 °C, in a tapped crucible. The optical band gap of the polymer obtained at 700 °C is around 2.9 eV. The gap to the Fermi level is around 2 eV, considerably above the half ofmore » the band gap (due to electrons trapped in the gap), indicating that the polymer is probably a n-type semiconductor. - Graphical abstract: Transition from amorphous to crystalline carbon nitride, which is composed of globular particles and is a n-type wide band semiconductor. Highlights: • We synthetized carbon nitride using melamine cyanurate. • The reaction of carbon nitride formation is catalyzed by sulfuric acid. • The carbon nitride obtained at 700 °C is composed of globular particles. • The material obtained at 700 °C is a n-type semiconductor.« less

Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS 2

DOE PAGES

Sun, Jifeng; Singh, David J.

2017-02-13

NaSbS 2 is a semiconductor that was recently shown to have remarkable efficacy as a solar absorber indicating efficient charge collection even in material containing defects. We report first-principles calculations of properties that show (1) an indirect gap only slightly smaller than the direct gap, which may impede the recombination of photoexcited carriers, (2) highly anisotropic electronic and optical properties reflecting a layered crystal structure, (3) a pushed-up valence-band maximum due to repulsion from the Sb 5s states, and (4) cross-gap hybridization between the S p—derived valence bands and the Sb 5p states. This latter feature leads to enhanced Bornmore » effective charges that can provide local screening and, therefore, defect tolerance. Finally, these features are discussed in relation to the performance of the compound as a semiconductor with efficient charge collection.« less

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Araujo, Rafael B., E-mail: rafaelbna@gmail.com; Almeida, J. S. de, E-mail: jailton-almeida@hotmail.com; Ferreira da Silva, A.

In this work, we use density functional theory to investigate the influence of semilocal exchange and correlation effects on the electronic properties of III-nitride semiconductors considering zinc-blende and wurtzite crystal structures. We find that the inclusion of such effects through the use of the Tran-Blaha modified Becke-Johnson potential yields an excellent description of the electronic structures of these materials giving energy band gaps which are systematically larger than the ones obtained with standard functionals such as the generalized gradient approximation. The discrepancy between the experimental and theoretical band gaps is then significantly reduced with semilocal exchange and correlation effects. However,more » the effective masses are overestimated in the zinc-blende nitrides, but no systematic trend is found in the wurtzite compounds. New results for energy band gaps and effective masses of zinc-blende and wurtzite indium nitrides are presented.« less

Electronic and structural properties of M3(HITP)2 (M = Ni, Cu and Co) metal-organic frameworks

NASA Astrophysics Data System (ADS)

Silveira, Orlando; Chacham, Helio; Alexandre, Simone

Theoretical and experimental works have demonstrated that electrical and structural properties of metal-organic frameworks (MOF) can be significantly changed by the identity of the metal center, leading to a potential strategy for tuning the selectivity of the material toward different types of technological applications. In this work, we use first principle calculations to investigate the electronic properties of 2D MOF M3(HITP)2 (M is Ni, Cu and Co and HITP = 2,3,6,7,10,11 - hexaiminotriphenylene). Our results show that for M=Ni and Co, the structures are perfect planar and there is a full charge delocalization in the 2D plane of stacking due to the predominance of π - π bonding. The band structure for M = Ni shows that this material is a semiconductor with an indirect band gap of 132 meV, whilst for M = Co the band structure shows that this material is a ferromagnetic semiconductor with a direct band gap of 386 meV for spin down and a indirect band gap of 246 meV for spin up. For M=Cu, the material is a metal and adopts a distorted structure due to a different hybridization of the metal atom in comparison with its counterparts. We also propose a tight binding model that can represent the electronic structure near the Fermi level of this family of MOF.

Solar cell structure incorporating a novel single crystal silicon material

DOEpatents

Pankove, Jacques I.; Wu, Chung P.

1983-01-01

A novel hydrogen rich single crystal silicon material having a band gap energy greater than 1.1 eV can be fabricated by forming an amorphous region of graded crystallinity in a body of single crystalline silicon and thereafter contacting the region with atomic hydrogen followed by pulsed laser annealing at a sufficient power and for a sufficient duration to recrystallize the region into single crystal silicon without out-gassing the hydrogen. The new material can be used to fabricate semiconductor devices such as single crystal silicon solar cells with surface window regions having a greater band gap energy than that of single crystal silicon without hydrogen.

Strain-induced band-gap engineering of graphene monoxide and its effect on graphene

NASA Astrophysics Data System (ADS)

Pu, H. H.; Rhim, S. H.; Hirschmugl, C. J.; Gajdardziska-Josifovska, M.; Weinert, M.; Chen, J. H.

2013-02-01

Using first-principles calculations we demonstrate the feasibility of band-gap engineering in two-dimensional crystalline graphene monoxide (GMO), a recently reported graphene-based material with a 1:1 carbon/oxygen ratio. The band gap of GMO, which can be switched between direct and indirect, is tunable over a large range (0-1.35 eV) for accessible strains. Electron and hole transport occurs predominantly along the zigzag and armchair directions (armchair for both) when GMO is a direct- (indirect-) gap semiconductor. A band gap of ˜0.5 eV is also induced in graphene at the K' points for GMO/graphene hybrid systems.

Transition-Metal Substitution Doping in Synthetic Atomically Thin Semiconductors

DOE PAGES

Gao, Jian; Kim, Young Duck; Liang, Liangbo; ...

2016-09-20

Semiconductor impurity doping has enabled an entire generation of technology. The emergence of alternative semiconductor material systems, such as transition metal dichalcogenides (TMDCs), requires the development of scalable doping strategies. We report an unprecedented one-pot synthesis for transition-metal substitution in large-area, synthetic monolayer TMDCs. Electron microscopy, optical and electronic transport characterization and ab initio calculations indicate that our doping strategy preserves the attractive qualities of TMDC monolayers, including semiconducting transport and strong direct-gap luminescence. These results are expected to encourage exploration of transition-metal substitution in two-dimensional systems, potentially enabling next-generation optoelectronic technology in the atomically-thin regime.

The model of self-compensation and pinning of the Fermi level in irradiated semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brudnyi, V. N.; Kolin, N. G.; Smirnov, L. S.

2007-09-15

A model is developed to analyze numerically the electrical properties and the steady-state (limiting) position of the Fermi level (F{sub lim}) in tetrahedral semiconductors irradiated with high-energy particles. It is shown that an irradiated semiconductor represents a highly compensated material, in which F{sub lim} is identical to /2, where is the average energy gap between the conduction band and valence band within the entire Brillouin zone of the crystal. The experimental values of F{sub lim}, the calculated values of /2, and the data on the electrical properties of irradiated semiconductors are presented. The chemical trends controllingmore » the variation in the quantity F{sub lim} in groups of semiconductors with the similar types of chemical bonding are analyzed.« less

New Material Transistor with Record-High Field-Effect Mobility among Wide-Band-Gap Semiconductors.

PubMed

Shih, Cheng Wei; Chin, Albert

2016-08-03

At an ultrathin 5 nm, we report a new high-mobility tin oxide (SnO2) metal-oxide-semiconductor field-effect transistor (MOSFET) exhibiting extremely high field-effect mobility values of 279 and 255 cm(2)/V-s at 145 and 205 °C, respectively. These values are the highest reported mobility values among all wide-band-gap semiconductors of GaN, SiC, and metal-oxide MOSFETs, and they also exceed those of silicon devices at the aforementioned elevated temperatures. For the first time among existing semiconductor transistors, a new device physical phenomenon of a higher mobility value was measured at 45-205 °C than at 25 °C, which is due to the lower optical phonon scattering by the large SnO2 phonon energy. Moreover, the high on-current/off-current of 4 × 10(6) and the positive threshold voltage of 0.14 V at 25 °C are significantly better than those of a graphene transistor. This wide-band-gap SnO2 MOSFET exhibits high mobility in a 25-205 °C temperature range, a wide operating voltage of 1.5-20 V, and the ability to form on an amorphous substrate, rendering it an ideal candidate for multifunctional low-power integrated circuit (IC), display, and brain-mimicking three-dimensional IC applications.

Half-Metallic Ferromagnetism and Stability of Transition Metal Pnictides and Chalcogenides

NASA Astrophysics Data System (ADS)

Liu, Bang-Gui

It is highly desirable to explore robust half-metallic ferromagnetic materials compatible with important semiconductors for spintronic applications. A state-of-the-art full potential augmented plane wave method within the densityfunctional theory is reliable enough for this purpose. In this chapter we review theoretical research on half-metallic ferromagnetism and structural stability of transition metal pnictides and chalcogenides. We show that some zincblende transition metal pnictides are half-metallic and the half-metallic gap can be fairly wide, which is consistent with experiment. Systematic calculations reveal that zincblende phases of CrTe, CrSe, and VTe are excellent half-metallic ferromagnets. These three materials have wide half-metallic gaps, are low in total energy with respect to the corresponding ground-state phases, and, importantly, are structurally stable. Halfmetallic ferromagnetism is also found in wurtzite transition metal pnictides and chalcogenides and in transition-metal doped semiconductors as well as deformed structures. Some of these half-metallic materials could be grown epitaxially in the form of ultrathin .lms or layers suitable for real spintronic applications.

Single-layer ZnMN2 (M = Si, Ge, Sn) zinc nitrides as promising photocatalysts.

PubMed

Bai, Yujie; Luo, Gaixia; Meng, Lijuan; Zhang, Qinfang; Xu, Ning; Zhang, Haiyang; Wu, Xiuqiang; Kong, Fanjie; Wang, Baolin

2018-05-30

Searching for two-dimensional semiconductor materials that are suitable for visible-light photocatalytic water splitting provides a sustainable solution to deal with the future energy crisis and environmental problems. Herein, based on first-principles calculations, single-layer ZnMN2 (M = Si, Ge, Sn) zinc nitrides are proposed as efficient photocatalysts for water splitting. Stability analyses show that the single-layer ZnMN2 zinc nitrides exhibit energetic and dynamical stability. The electronic properties reveal that all of the single-layer ZnMN2 zinc nitrides are semiconductors. Interestingly, single-layer ZnSnN2 is a direct band gap semiconductor with a desirable band gap (1.74 eV), and the optical adsorption spectrum confirms its optical absorption in the visible light region. The hydrogen evolution reaction (HER) calculations show that the catalytic activity for single-layer ZnMN2 (M = Ge, Sn) is better than that of single-layer ZnSiN2. Furthermore, the band gaps and band edge positions for the single-layer ZnMN2 zinc nitrides can be effectively tuned by biaxial strain. Especially, single-layer ZnGeN2 can be effectively tuned to match better with the redox potentials of water and enhance the light absorption in the visible light region at a tensile strain of 5%, which is confirmed by the corresponding optical absorption spectrum. Our results provide guidance for experimental synthesis efforts and future searches for single-layer materials suitable for photocatalytic water splitting.

Insight into doping efficiency of organic semiconductors from the analysis of the density of states in n-doped C60 and ZnPc

NASA Astrophysics Data System (ADS)

Gaul, Christopher; Hutsch, Sebastian; Schwarze, Martin; Schellhammer, Karl Sebastian; Bussolotti, Fabio; Kera, Satoshi; Cuniberti, Gianaurelio; Leo, Karl; Ortmann, Frank

2018-05-01

Doping plays a crucial role in semiconductor physics, with n-doping being controlled by the ionization energy of the impurity relative to the conduction band edge. In organic semiconductors, efficient doping is dominated by various effects that are currently not well understood. Here, we simulate and experimentally measure, with direct and inverse photoemission spectroscopy, the density of states and the Fermi level position of the prototypical materials C60 and zinc phthalocyanine n-doped with highly efficient benzimidazoline radicals (2-Cyc-DMBI). We study the role of doping-induced gap states, and, in particular, of the difference Δ1 between the electron affinity of the undoped material and the ionization potential of its doped counterpart. We show that this parameter is critical for the generation of free carriers and influences the conductivity of the doped films. Tuning of Δ1 may provide alternative strategies to optimize the electronic properties of organic semiconductors.

Optical conductivity calculation of a k.p model semiconductor GaAs incorporating first-order electron-hole vertex correction

NASA Astrophysics Data System (ADS)

Nurhuda, Maryam; Aziz Majidi, Muhammad

2018-04-01

The role of excitons in semiconducting materials carries potential applications. Experimental results show that excitonic signals also appear in optical absorption spectra of semiconductor system with narrow gap, such as Gallium Arsenide (GaAs). While on the theoretical side, calculation of optical spectra based purely on Density Functional Theory (DFT) without taking electron-hole (e-h) interactions into account does not lead to the appearance of any excitonic signal. Meanwhile, existing DFT-based algorithms that include a full vertex correction through Bethe-Salpeter equation may reveal an excitonic signal, but the algorithm has not provided a way to analyze the excitonic signal further. Motivated to provide a way to isolate the excitonic effect in the optical response theoretically, we develop a method of calculation for the optical conductivity of a narrow band-gap semiconductor GaAs within the 8-band k.p model that includes electron-hole interactions through first-order electron-hole vertex correction. Our calculation confirms that the first-order e-h vertex correction reveals excitonic signal around 1.5 eV (the band gap edge), consistent with the experimental data.

Mid-Gap States and Normal vs Inverted Bonding in Luminescent Cu+- and Ag+-Doped CdSe Nanocrystals.

PubMed

Nelson, Heidi D; Hinterding, Stijn O M; Fainblat, Rachel; Creutz, Sidney E; Li, Xiaosong; Gamelin, Daniel R

2017-05-10

Mid-gap luminescence in copper (Cu + )-doped semiconductor nanocrystals (NCs) involves recombination of delocalized conduction-band electrons with copper-localized holes. Silver (Ag + )-doped semiconductor NCs show similar mid-gap luminescence at slightly (∼0.3 eV) higher energy, suggesting a similar luminescence mechanism, but this suggestion appears inconsistent with the large difference between Ag + and Cu + ionization energies (∼1.5 eV), which should make hole trapping by Ag + highly unfavorable. Here, Ag + -doped CdSe NCs (Ag + :CdSe) are studied using time-resolved variable-temperature photoluminescence (PL) spectroscopy, magnetic circularly polarized luminescence (MCPL) spectroscopy, and time-dependent density functional theory (TD-DFT) to address this apparent paradox. In addition to confirming that Ag + :CdSe and Cu + :CdSe NCs display similar broad PL with large Stokes shifts, we demonstrate that both also show very similar temperature-dependent PL lifetimes and magneto-luminescence. Electronic-structure calculations further predict that both dopants generate similar localized mid-gap states. Despite these strong similarities, we conclude that these materials possess significantly different electronic structures. Specifically, whereas photogenerated holes in Cu + :CdSe NCs localize primarily in Cu(3d) orbitals, formally oxidizing Cu + to Cu 2+ , in Ag + :CdSe NCs they localize primarily in 4p orbitals of the four neighboring Se 2- ligands, and Ag + is not oxidized. This difference reflects a shift from "normal" to "inverted" bonding going from Cu + to Ag + . The spectroscopic similarities are explained by the fact that, in both materials, photogenerated holes are localized primarily within covalent [MSe 4 ] dopant clusters (M = Ag + , Cu + ). These findings reconcile the similar spectroscopies of Ag + - and Cu + -doped semiconductor NCs with the vastly different ionization potentials of their Ag + and Cu + dopants.

Electrically coupling complex oxides to semiconductors: A route to novel material functionalities

DOE PAGES

Ngai, J. H.; Ahmadi-Majlan, K.; Moghadam, J.; ...

2017-01-12

Complex oxides and semiconductors exhibit distinct yet complementary properties owing to their respective ionic and covalent natures. By electrically coupling complex oxides to traditional semiconductors within epitaxial heterostructures, enhanced or novel functionalities beyond those of the constituent materials can potentially be realized. Essential to electrically coupling complex oxides to semiconductors is control of the physical structure of the epitaxially grown oxide, as well as the electronic structure of the interface. In this paper, we discuss how composition of the perovskite A- and B-site cations can be manipulated to control the physical and electronic structure of semiconductor—complex oxide heterostructures. Two prototypicalmore » heterostructures, Ba 1-xSr xTiO 3/Ge and SrZr xTi 1-xO 3/Ge, will be discussed. In the case of Ba 1-xSr xTiO 3/Ge, we discuss how strain can be engineered through A-site composition to enable the re-orientable ferroelectric polarization of the former to be coupled to carriers in the semiconductor. In the case of SrZr xTi 1-xO 3/Ge we discuss how B-site composition can be exploited to control the band offset at the interface. Finally, analogous to heterojunctions between compound semiconducting materials, control of band offsets, i.e., band-gap engineering, provides a pathway to electrically couple complex oxides to semiconductors to realize a host of functionalities.« less

Electrically coupling complex oxides to semiconductors: A route to novel material functionalities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ngai, J. H.; Ahmadi-Majlan, K.; Moghadam, J.

Complex oxides and semiconductors exhibit distinct yet complementary properties owing to their respective ionic and covalent natures. By electrically coupling complex oxides to traditional semiconductors within epitaxial heterostructures, enhanced or novel functionalities beyond those of the constituent materials can potentially be realized. Essential to electrically coupling complex oxides to semiconductors is control of the physical structure of the epitaxially grown oxide, as well as the electronic structure of the interface. In this paper, we discuss how composition of the perovskite A- and B-site cations can be manipulated to control the physical and electronic structure of semiconductor—complex oxide heterostructures. Two prototypicalmore » heterostructures, Ba 1-xSr xTiO 3/Ge and SrZr xTi 1-xO 3/Ge, will be discussed. In the case of Ba 1-xSr xTiO 3/Ge, we discuss how strain can be engineered through A-site composition to enable the re-orientable ferroelectric polarization of the former to be coupled to carriers in the semiconductor. In the case of SrZr xTi 1-xO 3/Ge we discuss how B-site composition can be exploited to control the band offset at the interface. Finally, analogous to heterojunctions between compound semiconducting materials, control of band offsets, i.e., band-gap engineering, provides a pathway to electrically couple complex oxides to semiconductors to realize a host of functionalities.« less

Optical properties of II-VI structures for solar energy utilization

NASA Astrophysics Data System (ADS)

Schrier, Joshua; Demchenko, Denis; Wang, Lin-Wang

2007-03-01

Although II-VI semiconductor materials are abundant, stable, and have direct band gaps, the band gaps are too large for optimal photovoltaic efficiency. However, staggered band alignments of pairs of these materials, and also the formation of intermediate impurity levels in the band gap (which has been demonstrated to increase the efficiency as compared to both single-junction devices), could be utilized to improve the suitability of these materials for solar energy utilization. Previous theoretical studies of these materials are limited, due to the well-known band gap underestimation by density-functional theory. To calculate the absorption spectra, we utilize a band-corrected planewave pseudopotential approach, which gives agreements of within 0.1 eV of the bulk optical gaps values. In this talk, I will present our work on predicting the optical properties of ZnO/ZnS and ZnO/ZnTe heterostructures, nanostructures, and alloys. This work was supported by U.S. Department of Energy under Contract No.DE-AC02-05CH11231 and used the resources of the National Energy Research Scientific Computing Center.

Frontiers of controlling energy levels at interfaces

NASA Astrophysics Data System (ADS)

Koch, Norbert

The alignment of electron energy levels at interfaces between semiconductors, dielectrics, and electrodes determines the function and efficiency of all electronic and optoelectronic devices. Reliable guidelines for predicting the level alignment for a given material combination and methods to adjust the intrinsic energy landscape are needed to enable efficient engineering approaches. These are sufficiently understood for established electronic materials, e.g., Si, but for the increasing number of emerging materials, e.g., organic and 2D semiconductors, perovskites, this is work in progress. The intrinsic level alignment and the underlying mechanisms at interfaces between organic and inorganic semiconductors are discussed first. Next, methods to alter the level alignment are introduced, which all base on proper charge density rearrangement at a heterojunction. As interface modification agents we use molecular electron acceptors and donors, as well as molecular photochromic switches that add a dynamic aspect and allow device multifunctionality. For 2D semiconductors surface transfer doping with molecular acceptors/donors transpires as viable method to locally tune the Fermi-level position in the energy gap. The fundamental electronic properties of a prototypical 1D interface between intrinsic and p-doped 2D semiconductor regions are derived from local (scanning probe) and area-averaged (photoemission) spectroscopy experiments. Future research opportunities for attaining unsurpassed interface control through charge density management are discussed.

First-Principles Study of Electronic Structure, Mechanical, and Thermoelectric Properties of Ternary Palladates CdPd3O4 and TlPd3O4

NASA Astrophysics Data System (ADS)

Khan, Amin; Ali, Zahid; Khan, Imad; Ahmad, Iftikhar

2018-03-01

Ternary palladates CdPd3O4 and TlPd3O4 have been studied theoretically using the generalized gradient approximation (GGA), modified Becke-Johnson, and spin-orbit coupling (GGA-SOC) exchange-correlation functionals in the density functional theory (DFT) framework. From the calculated ground-state properties, it is found that SOC effects are dominant in these palladates. Mechanical properties reveal that both compounds are ductile in nature. The electronic band structures show that CdPd3O4 is metallic, whereas TlPd3O4 is an indirect-bandgap semiconductor with energy gap of 1.1 eV. The optical properties show that TlPd3O4 is a good dielectric material. The dense electronic states, narrow-gap semiconductor nature, and Seebeck coefficient of TlPd3O4 suggest that it could be used as a good thermoelectric material. The magnetic susceptibility calculated by post-DFT treatment confirmed the paramagnetic behavior of these compounds.

Optical Dark-Field and Electron Energy Loss Imaging and Spectroscopy of Symmetry-Forbidden Modes in Loaded Nanogap Antennas.

PubMed

Brintlinger, Todd; Herzing, Andrew A; Long, James P; Vurgaftman, Igor; Stroud, Rhonda; Simpkins, B S

2015-06-23

We have produced large numbers of hybrid metal-semiconductor nanogap antennas using a scalable electrochemical approach and systematically characterized the spectral and spatial character of their plasmonic modes with optical dark-field scattering, electron energy loss spectroscopy with principal component analysis, and full wave simulations. The coordination of these techniques reveal that these nanostructures support degenerate transverse modes which split due to substrate interactions, a longitudinal mode which scales with antenna length, and a symmetry-forbidden gap-localized transverse mode. This gap-localized transverse mode arises from mode splitting of transverse resonances supported on both antenna arms and is confined to the gap load enabling (i) delivery of substantial energy to the gap material and (ii) the possibility of tuning the antenna resonance via active modulation of the gap material's optical properties. The resonant position of this symmetry-forbidden mode is sensitive to gap size, dielectric strength of the gap material, and is highly suppressed in air-gapped structures which may explain its absence from the literature to date. Understanding the complex modal structure supported on hybrid nanosystems is necessary to enable the multifunctional components many seek.

Structural and optical properties of hydrazine hydrate capped cadmium sulphide nanoparticles

NASA Astrophysics Data System (ADS)

Solanki, Rekha Garg; Rajaram, P.

2018-05-01

Semiconductor nanoparticles have received considerable interest due to their size-dependent optical properties. CdS is an important semiconductor material widely used in low cost photovoltaic devices, light-emitting diodes and biological imaging. The nanoparticles of CdS were prepared by a simple chemical precipitation method in aqueous medium. The reaction was carried out at room temperature. The cadmium sulphide nanoparticles were characterized using X-ray powder diffraction (XRD) and UV-visible spectroscopy. The lattice strain, crystallite size and dislocation density were calculated using the Williamson-Hall (W-H) method. The band gap was obtained from the UV-Visible spectra of CdS nanoparticles. The band gap of CdS nanoparticles is around 2.68 eV and the crystallite size is around 5.8 nm.

Platinum nanoparticles on gallium nitride surfaces: effect of semiconductor doping on nanoparticle reactivity.

PubMed

Schäfer, Susanne; Wyrzgol, Sonja A; Caterino, Roberta; Jentys, Andreas; Schoell, Sebastian J; Hävecker, Michael; Knop-Gericke, Axel; Lercher, Johannes A; Sharp, Ian D; Stutzmann, Martin

2012-08-01

Platinum nanoparticles supported on n- and p-type gallium nitride (GaN) are investigated as novel hybrid systems for the electronic control of catalytic activity via electronic interactions with the semiconductor support. In situ oxidation and reduction were studied with high pressure photoemission spectroscopy. The experiments revealed that the underlying wide-band-gap semiconductor has a large influence on the chemical composition and oxygen affinity of supported nanoparticles under X-ray irradiation. For as-deposited Pt cuboctahedra supported on n-type GaN, a higher fraction of oxidized surface atoms was observed compared to cuboctahedral particles supported on p-type GaN. Under an oxygen atmosphere, immediate oxidation was recorded for nanoparticles on n-type GaN, whereas little oxidation was observed for nanoparticles on p-type GaN. Together, these results indicate that changes in the Pt chemical state under X-ray irradiation depend on the type of GaN doping. The strong interaction between the nanoparticles and the support is consistent with charge transfer of X-ray photogenerated free carriers at the semiconductor-nanoparticle interface and suggests that GaN is a promising wide-band-gap support material for photocatalysis and electronic control of catalysis.

HfSe2 and ZrSe2: Two-dimensional semiconductors with native high-κ oxides

PubMed Central

Mleczko, Michal J.; Zhang, Chaofan; Lee, Hye Ryoung; Kuo, Hsueh-Hui; Magyari-Köpe, Blanka; Moore, Robert G.; Shen, Zhi-Xun; Fisher, Ian R.; Nishi, Yoshio; Pop, Eric

2017-01-01

The success of silicon as a dominant semiconductor technology has been enabled by its moderate band gap (1.1 eV), permitting low-voltage operation at reduced leakage current, and the existence of SiO2 as a high-quality “native” insulator. In contrast, other mainstream semiconductors lack stable oxides and must rely on deposited insulators, presenting numerous compatibility challenges. We demonstrate that layered two-dimensional (2D) semiconductors HfSe2 and ZrSe2 have band gaps of 0.9 to 1.2 eV (bulk to monolayer) and technologically desirable “high-κ” native dielectrics HfO2 and ZrO2, respectively. We use spectroscopic and computational studies to elucidate their electronic band structure and then fabricate air-stable transistors down to three-layer thickness with careful processing and dielectric encapsulation. Electronic measurements reveal promising performance (on/off ratio > 106; on current, ~30 μA/μm), with native oxides reducing the effects of interfacial traps. These are the first 2D materials to demonstrate technologically relevant properties of silicon, in addition to unique compatibility with high-κ dielectrics, and scaling benefits from their atomically thin nature. PMID:28819644

One-Dimensional Nanostructures and Devices of II–V Group Semiconductors

PubMed Central

2009-01-01

The II–V group semiconductors, with narrow band gaps, are important materials with many applications in infrared detectors, lasers, solar cells, ultrasonic multipliers, and Hall generators. Since the first report on trumpet-like Zn3P2nanowires, one-dimensional (1-D) nanostructures of II–V group semiconductors have attracted great research attention recently because these special 1-D nanostructures may find applications in fabricating new electronic and optoelectronic nanoscale devices. This article covers the 1-D II–V semiconducting nanostructures that have been synthesized till now, focusing on nanotubes, nanowires, nanobelts, and special nanostructures like heterostructured nanowires. Novel electronic and optoelectronic devices built on 1-D II–V semiconducting nanostructures will also be discussed, which include metal–insulator-semiconductor field-effect transistors, metal-semiconductor field-effect transistors, andp–nheterojunction photodiode. We intent to provide the readers a brief account of these exciting research activities. PMID:20596452

Thin film solar cell including a spatially modulated intrinsic layer

DOEpatents

Guha, Subhendu; Yang, Chi-Chung; Ovshinsky, Stanford R.

1989-03-28

One or more thin film solar cells in which the intrinsic layer of substantially amorphous semiconductor alloy material thereof includes at least a first band gap portion and a narrower band gap portion. The band gap of the intrinsic layer is spatially graded through a portion of the bulk thickness, said graded portion including a region removed from the intrinsic layer-dopant layer interfaces. The band gap of the intrinsic layer is always less than the band gap of the doped layers. The gradation of the intrinsic layer is effected such that the open circuit voltage and/or the fill factor of the one or plural solar cell structure is enhanced.

Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs{sub 2} (A = K, Rb)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azam, Sikander; Khan, Saleem Ayaz; Goumri-Said, Souraya, E-mail: Souraya.Goumri-Said@chemistry.gatech.edu

Highlights: • Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) are chalcopyrite and semiconductors. • Their direct band gap is suitable for PV, optolectronic and thermoelectric applications. • Combination of DFT and Boltzmann transport theory is employed. • The present arsenides are found to be covalent materials. - Abstract: Chalcopyrite semiconductors have attracted much attention due to their potential implications in photovoltaic and thermoelectric applications. First principle calculations were performed to investigate the electronic, optical and thermoelectric properties of the Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) using the full potential linear augmented plane wave method andmore » the Engle–Vosko GGA (EV–GGA) approximation. The present compounds are found semiconductors with direct band gap and covalent bonding character. The optical transitions are investigated via the dielectric function (real and imaginary parts) along with other related optical constants including refractive index, reflectivity and energy-loss spectrum. Combining results from DFT and Boltzmann transport theory, we reported the thermoelectric properties such as the Seebeck’s coefficient, electrical and thermal conductivity, figure of merit and power factor as function of temperatures. The present chalcopyrite Zintl quaternary arsenides deserve to be explored for their potential applications as thermoelectric materials and for photovoltaic devices.« less

Multiferroic Double Perovskites ScFe1-xCrxO3 (1 /6 ≤x ≤5 /6 ) for Highly Efficient Photovoltaics and Spintronics

NASA Astrophysics Data System (ADS)

Cai, Tian-Yi; Liu, Shi-Chen; Ju, Sheng; Liu, Cheng-You; Guo, Guang-Yu

2017-09-01

Ferroelectric oxides are attractive materials for constructing efficient solar cells. Nevertheless, a wide band gap of nearly 3.0 eV in these ferroelectric oxides would result in poor overall sunlight absorption and, hence, low energy conversion efficiency. Here, by systematic first-principles density-functional calculations, we demonstrate that double-perovskite semiconductors ScFe1-xCrxO3 (1 /6 ≤x ≤5 /6 ) with a narrow band gap of approximately 1.8 eV would simultaneously exhibit large ferroelectric polarization (100 μ C /cm2 ) and ferrimagnetic magnetization (170 emu/cm3 ). Within a Schottky-based model for a typical sandwich solar-cell structure, a power-conversion efficiency of 9.0% can be reached by neglecting all other sources of photovoltaicity in ferroelectric materials. This value is larger than the largest value of 8.1% observed in ferroelectric oxides. Furthermore, these double perovskites are found to be single-spin semiconductors, and the obtained photocurrent is fully spin polarized over almost the entire Sun spectrum. These fascinating advantages would make ScFex Cr1 -xO3 (1 /6 ≤x ≤5 /6 ) semiconductors promising candidates for highly efficient solar cells and spin photovoltaic devices.

High-efficiency, thin-film cadmium telluride photovoltaic cells

NASA Astrophysics Data System (ADS)

Compaan, A. D.; Bohn, R. G.; Rajakarunanayake, Y.

1995-08-01

This report describes work performed to develop and optimize the process of radio frequency (RF) sputtering for the fabrication of thin-film solar cells on glass. The emphasis is on CdTe-related materials including CdTe, CdS, ZnTe, and ternary alloy semiconductors. Pulsed laser physical vapor deposition (LPVD) was used for exploratory work on these materials, especially where alloying or doping are involved, and for the deposition of cadmium chloride layers. For the sputtering work, a two-gun sputtering chamber was implemented, with optical access for monitoring temperature and growth rate. We studied the optical and electrical properties of the plasmas produced by two different kinds of planar magnetron sputter guns with different magnetic field configurations and strengths. Using LPVD, we studied alloy semiconductors such as CdZnTe and heavily doped semiconductors such as ZnTe:Cu for possible incorporation into graded band gap CdTe-based photovoltaic devices.

Micro-Raman spectroscopy as a tool for the characterization of silicon carbide in power semiconductor material processing

NASA Astrophysics Data System (ADS)

De Biasio, M.; Kraft, M.; Schultz, M.; Goller, B.; Sternig, D.; Esteve, R.; Roesner, M.

2017-05-01

Silicon carbide (SiC) is a wide band-gap semi-conductor material that is used increasingly for high voltage power devices, since it has a higher breakdown field strength and better thermal conductivity than silicon. However, in particular its hardness makes wafer processing difficult and many standard semi-conductor processes have to be specially adapted. We measure the effects of (i) mechanical processing (i.e. grinding of the backside) and (ii) chemical and thermal processing (i.e. doping and annealing), using confocal microscopy to measure the surface roughness of ground wafers and micro-Raman spectroscopy to measure the stresses induced in the wafers by grinding. 4H-SiC wafers with different dopings were studied before and after annealing, using depth-resolved micro-Raman spectroscopy to observe how doping and annealing affect: i.) the damage and stresses induced on the crystalline structure of the samples and ii.) the concentration of free electrical carriers. Our results show that mechanical, chemical and thermal processing techniques have effects on this semiconductor material that can be observed and characterized using confocal microscopy and high resolution micro Raman spectroscopy.

Mechanical control of the electro-optical properties of monolayer and bilayer BC3 by applying the in-plane biaxial strain

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2017-11-01

Recently, a new two-dimensional (2D) material, the 2D BC3 crystal, has been synthesized. Here, the mechanical control of the electro-optical properties of monolayer and bilayer BC3 by applying the biaxial strain is investigated. The electronic structure calculations showed that the strain-free monolayer and bilayer BC3 are indirect band-gap semiconductors with band gap of 0.62 and 0.29 eV, respectively, where the conduction band minimum (CBM) is at the M point whereas the valence band maximum (VBM) is at the Γ point. The doubly degenerated bands in the monolayer BC3 are splitted in the bilayer BC3 due to the interlayer interactions. Both monolayer and bilayer BC3 remain indirect gap semiconductor under biaxial tensile strain and their band gaps increases with strain. On the other hand, by increasing the magnitude of tensile strain, the optical spectra shift to the lower energies and the static dielectric constant increases. These findings suggest the potential of strain-engineered 2D BC3 in electronic and optoelectronic device applications.

Properties of the ferroelectric visible light absorbing semiconductors: Sn 2 P 2 S 6 and Sn 2 P 2 Se 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yuwei; Singh, David J.

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn 2P 2S 6 and Sn 2P 2Se 6 using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55more » eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.« less

Properties of the ferroelectric visible light absorbing semiconductors: Sn 2 P 2 S 6 and Sn 2 P 2 Se 6

DOE PAGES

Li, Yuwei; Singh, David J.

2017-12-05

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn 2P 2S 6 and Sn 2P 2Se 6 using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55more » eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.« less

Nanoengineering of strong field processes in solids

NASA Astrophysics Data System (ADS)

Almalki, S.; Parks, A. M.; Brabec, T.; McDonald, C. R.

2018-04-01

We present a theoretical investigation of the effect of quantum confinement on high harmonic generation in semiconductor materials by systematically varying the confinement width along one or two directions transverse to the laser polarization. Our analysis shows a growth in high harmonic efficiency concurrent with a reduction of ionization. This decrease in ionization comes as a consequence of an increased band gap resulting from the confinement. The increase in harmonic efficiency results from a restriction of wave packet spreading, leading to greater recollision probability. Consequently, nanoengineering of one and two-dimensional nanosystems may prove to be a viable means to increase harmonic yield and photon energy in semiconductor materials driven by intense laser fields.

Tunable multifunctional topological insulators in ternary Heusler and related compounds

NASA Astrophysics Data System (ADS)

Felser, Claudia

2011-03-01

Recently the quantum spin Hall effect was theoretically predicted and experimentally realized in quantum wells based on the binary semiconductor HgTe. The quantum spin Hall state and topological insulators are new states of quantum matter interesting for both fundamental condensed-matter physics and material science. Many Heusler compounds with C1b structure are ternary semiconductors that are structurally and electronically related to the binary semiconductors. The diversity of Heusler materials opens wide possibilities for tuning the bandgap and setting the desired band inversion by choosing compounds with appropriate hybridization strength (by the lattice parameter) and magnitude of spin--orbit coupling (by the atomic charge). Based on first-principle calculations we demonstrate that around 50 Heusler compounds show band inversion similar to that of HgTe. The topological state in these zero-gap semiconductors can be created by applying strain or by designing an appropriate quantumwell structure, similar to the case of HgTe. Many of these ternary zero-gap semiconductors (LnAuPb, LnPdBi, LnPtSb and LnPtBi) contain the rare-earth element Ln, which can realize additional properties ranging from superconductivity (for example LaPtBi) to magnetism (for example GdPtBi) and heavy fermion behaviour (for example YbPtBi). These properties can open new research directions in realizing the quantized anomalous Hall effect and topological superconductors. Heusler compounds are similar to a stuffed diamond, correspondingly, it should be possible to find the ``high Z'' equivalent of graphene in a graphite-like structure with 18 valence electrons and with inverted bands. Indeed the ternary compounds, such as LiAuSe and KHgSb with a honeycomb structure of their Au-Se and Hg-Sb layers feature band inversion very similar to HgTe which is a strong precondition for existence of the topological surface states. These materials have a gap at the Fermi energy and are therefore candidates for 3D-topological insulators. Additionally they are centro-symmetric, therefore, it is possible to determine the parity of their wave functions, and hence, their topological character. Surprisingly, the compound KHgSb with the strong SOC is topologically trivial, whereas LiAuSe is found to be a topological non-trivial insulator.

Transparent ceramic photo-optical semiconductor high power switches

DOEpatents

Werne, Roger W.; Sullivan, James S.; Landingham, Richard L.

2016-01-19

A photoconductive semiconductor switch according to one embodiment includes a structure of sintered nanoparticles of a high band gap material exhibiting a lower electrical resistance when excited by light relative to an electrical resistance thereof when not exposed to the light. A method according to one embodiment includes creating a mixture comprising particles, at least one dopant, and at least one solvent; adding the mixture to a mold; forming a green structure in the mold; and sintering the green structure to form a transparent ceramic. Additional system, methods and products are also presented.

Narrow energy band gap gallium arsenide nitride semi-conductors and an ion-cut-synthesis method for producing the same

DOEpatents

Weng, Xiaojun; Goldman, Rachel S.

2006-06-06

A method for forming a semi-conductor material is provided that comprises forming a donor substrate constructed of GaAs, providing a receiver substrate, implanting nitrogen into the donor substrate to form an implanted layer comprising GaAs and nitrogen. The implanted layer is bonded to the receiver substrate and annealed to form GaAsN and nitrogen micro-blisters in the implanted layer. The micro-blisters allow the implanted layer to be cleaved from the donor substrate.

First principles study on the elastic and electronic properties of CdX (X = S, Se and Te)

NASA Astrophysics Data System (ADS)

Sharma, Sheetal; Verma, Ajay Singh; Sarkar, Bimal Kumar; Bhandari, Rajiv; Jindal, Vijay Kumar

2011-12-01

Wide band gap semiconductors are emerging as a potential candidate for optically active materials in blue green spectral region and operating at high power level and high temperature. CdX, X = S, Se and Te are wide band gap semiconductors having applications in optoelectronics devices. In this paper we investigated the elastic and electronic properties of Cadmium chalcogenide (cubic zinc-blende (ZB) structure) using standard Kohn-Sham self consistent density functional theory method (DFT) that uses non conserving pseudopotentials in fully nonlocal form within the generalized gradient approximation (GGA) for the exchange-correlation potential. The independent elastic constants, C11, C12 and C44, are calculated from direct computation of stresses generated by small strains. The shear modulus and Young's modulus are estimated for CdX. Using the GGA for the exchange correlation potential, the calculated direct fundamental band gap value is in very good agreement with the measured one.

Materials Science | NREL

Science.gov Websites

sulfide (SnS). The top image represents output from atomic force microscopy for the molecular sections and computations. The image shows modeled electronic density of states (top panel) of the the bandgap of the narrow-gap crystalline semiconductors (left and right sides of the image) when it

The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sutherland, Kevin Jerome

Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronicmore » devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ({mu}TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods.« less

Diluted-Magenetic Semiconductor (DMS) Tunneling Devices for the Terahertz Regime

DTIC Science & Technology

2014-12-10

that utilize electron spin properties for achieving higher- level functionality (e.g., transistor action) at very high switching speeds and...influence of the carrier-ion interaction on the properties of a semi-magnetic semi- conductor with a moderate energy gap it is important to keep in mind...the relative numbers: Some of the double barrier experiments, particularly those with II-VI materials are constructed with materials in which the

Direct observation of mode-specific phonon-band gap coupling in methylammonium lead halide perovskites.

PubMed

Kim, Heejae; Hunger, Johannes; Cánovas, Enrique; Karakus, Melike; Mics, Zoltán; Grechko, Maksim; Turchinovich, Dmitry; Parekh, Sapun H; Bonn, Mischa

2017-09-25

Methylammonium lead iodide perovskite is an outstanding semiconductor for photovoltaics. One of its intriguing peculiarities is that the band gap of this perovskite increases with increasing lattice temperature. Despite the presence of various thermally accessible phonon modes in this soft material, the understanding of how precisely these phonons affect macroscopic material properties and lead to the peculiar temperature dependence of the band gap has remained elusive. Here, we report a strong coupling of a single phonon mode at the frequency of ~ 1 THz to the optical band gap by monitoring the transient band edge absorption after ultrafast resonant THz phonon excitation. Excitation of the 1 THz phonon causes a blue shift of the band gap over the temperature range of 185 ~ 300 K. Our results uncover the mode-specific coupling between one phonon and the optical properties, which contributes to the temperature dependence of the gap in the tetragonal phase.Methylammonium lead iodide perovskite, a promising material for efficient photovoltaics, shows a unique temperature dependence of its optical properties. Kim et al. quantify the coupling between the optical gap and a lattice phonon at 1 THz, which favorably contributes to the thermal variation of the gap.

Multinary I-III-VI2 and I2-II-IV-VI4 Semiconductor Nanostructures for Photocatalytic Applications.

PubMed

Regulacio, Michelle D; Han, Ming-Yong

2016-03-15

Semiconductor nanostructures that can effectively serve as light-responsive photocatalysts have been of considerable interest over the past decade. This is because their use in light-induced photocatalysis can potentially address some of the most serious environmental and energy-related concerns facing the world today. One important application is photocatalytic hydrogen production from water under solar radiation. It is regarded as a clean and sustainable approach to hydrogen fuel generation because it makes use of renewable resources (i.e., sunlight and water), does not involve fossil fuel consumption, and does not result in environmental pollution or greenhouse gas emission. Another notable application is the photocatalytic degradation of nonbiodegradable dyes, which offers an effective way of ridding industrial wastewater of toxic organic pollutants prior to its release into the environment. Metal oxide semiconductors (e.g., TiO2) are the most widely studied class of semiconductor photocatalysts. Their nanostructured forms have been reported to efficiently generate hydrogen from water and effectively degrade organic dyes under ultraviolet-light irradiation. However, the wide band gap characteristic of most metal oxides precludes absorption of light in the visible region, which makes up a considerable portion of the solar radiation spectrum. Meanwhile, nanostructures of cadmium chalcogenide semiconductors (e.g., CdS), with their relatively narrow band gap that can be easily adjusted through size control and alloying, have displayed immense potential as visible-light-responsive photocatalysts, but the intrinsic toxicity of cadmium poses potential risks to human health and the environment. In developing new nanostructured semiconductors for light-driven photocatalysis, it is important to choose a semiconducting material that has a high absorption coefficient over a wide spectral range and is safe for use in real-world settings. Among the most promising candidates are the multinary chalcogenide semiconductors (MCSs), which include the ternary I-III-VI2 semiconductors (e.g., AgGaS2, CuInS2, and CuInSe2) and the quaternary I2-II-IV-VI4 semiconductors (e.g., Cu2ZnGeS4, Cu2ZnSnS4, and Ag2ZnSnS4). These inorganic compounds consist of environmentally benign elemental components, exhibit excellent light-harvesting properties, and possess band gap energies that are well-suited for solar photon absorption. Moreover, the band structures of these materials can be conveniently modified through alloying to boost their ability to harvest visible photons. In this Account, we provide a summary of recent research on the use of ternary I-III-VI2 and quaternary I2-II-IV-VI4 semiconductor nanostructures for light-induced photocatalytic applications, with focus on hydrogen production and organic dye degradation. We include a review of the solution-based methods that have been employed to prepare multinary chalcogenide semiconductor nanostructures of varying compositions, sizes, shapes, and crystal structures, which are factors that are known to have significant influence on the photocatalytic activity of semiconductor photocatalysts. The enhancement of photocatalytic performance through creation of hybrid nanoscale architectures is also presented. Lastly, views on the current challenges and future directions are discussed in the concluding section.

Extremely long nonradiative relaxation of photoexcited graphane is greatly accelerated by oxidation: time-domain ab initio study.

PubMed

Nelson, Tammie R; Prezhdo, Oleg V

2013-03-06

Graphane and its derivatives are stable and extremely thin, wide band gap semiconductors that promise to replace conventional semiconductors in electronics, catalysis, and energy applications, greatly reducing device size and power consumption. In order to be useful, band-gap excitations in these materials should be long lived and nonradiative energy losses to heat should be slow. We use state-of-the-art nonadiabatic molecular dynamics combined with time-dependent density functional theory in order to determine the nonradiative lifetime and radiative line width of the lowest energy singlet excitations in pure and oxidized graphanes. We predict that pure graphane has a very long nonradiative decay time, on the order of 100 ns, while epoxy- and hydroxy-graphanes lose electronic excitation energy to heat 10-20 times faster. The luminescence line width is 1.5 times larger in pristine graphane compared to its oxidized forms, and at room temperature, it is on the order of 50 meV. Hydroxylation lowers graphane's band gap, while epoxidation increases the gap. The nonradiative decay and luminescence line width of pure graphane are governed by electron coupling to the 1200 cm(-1) vibrational mode. In the oxidized forms of graphane, the electronic excitations couple to a broad range of vibrational modes, rationalizing the more rapid nonradiative decay in these systems. The slow electron-phonon energy losses in graphane compared to other graphene derivatives, such as carbon nanotubes and nanoribbons, indicate that graphanes are excellent candidates for semiconductor applications.

Measurements of Thermophysical Properties of Molten Silicon and Geranium

NASA Technical Reports Server (NTRS)

Rhim, Won-Kyu

2001-01-01

The objective of this ground base program is to measure thermophysical properties of molten/ undercooled silicon, germanium, and Si-Ge alloys using a high temperature electrostatic levitator and in clearly assessing the need of the microgravity environment to achieve the objective with higher degrees of accuracy. Silicon and germanium are two of the most important semiconductors for industrial applications: silicon is unsurpassed as a microelectronics material, occupying more than 95% of the electronics market. Si-Ge alloy is attracting keen interest for advanced electronic and optoelectronic applications in view of its variable band gap and lattice parameter depending upon its composition. Accurate thermophysical properties of these materials are very much needed in the semiconductor industry for the growth of large high quality crystals.

Antimonene Oxides: Emerging Tunable Direct Bandgap Semiconductor and Novel Topological Insulator.

PubMed

Zhang, Shengli; Zhou, Wenhan; Ma, Yandong; Ji, Jianping; Cai, Bo; Yang, Shengyuan A; Zhu, Zhen; Chen, Zhongfang; Zeng, Haibo

2017-06-14

Highly stable antimonene, as the cousin of phosphorene from group-VA, has opened up exciting realms in the two-dimensional (2D) materials family. However, pristine antimonene is an indirect band gap semiconductor, which greatly restricts its applications for optoelectronics devices. Identifying suitable materials, both responsive to incident photons and efficient for carrier transfer, is urgently needed for ultrathin devices. Herein, by means of first-principles computations we found that it is rather feasible to realize a new class of 2D materials with a direct bandgap and high carrier mobility, namely antimonene oxides with different content of oxygen. Moreover, these tunable direct bandgaps cover a wide range from 0 to 2.28 eV, which are crucial for solar cell and photodetector applications. Especially, the antimonene oxide (18Sb-18O) is a 2D topological insulator with a sizable global bandgap of 177 meV, which has a nontrivial Z 2 topological invariant in the bulk and the topological states on the edge. Our findings not only introduce new vitality into 2D group-VA materials family and enrich available candidate materials in this field but also highlight the potential of these 2D semiconductors as appealing ultrathin materials for future flexible electronics and optoelectronics devices.

Codoped direct-gap semiconductor scintillators

DOEpatents

Derenzo, Stephen Edward [Pinole, CA; Bourret-Courchesne, Edith [Berkeley, CA; Weber, Marvin J [Danville, CA; Klintenberg, Mattias K [Berkeley, CA

2008-07-29

Fast, bright inorganic scintillators at room temperature are based on radiative electron-hole recombination in direct-gap semiconductors, e.g. CdS and ZnO. The direct-gap semiconductor is codoped with two different impurity atoms to convert the semiconductor to a fast, high luminosity scintillator. The codopant scheme is based on dopant band to dopant trap recombination. One dopant provides a significant concentration of carriers of one type (electrons or holes) and the other dopant traps carriers of the other type. Examples include CdS:In,Te; CdS:In,Ag; CdS:In,Na; ZnO:Ga,P; ZnO:Ga,N; ZnO:Ga,S; and GaN:Ge,Mg.

Codoped direct-gap semiconductor scintillators

DOEpatents

Derenzo, Stephen E.; Bourret-Courchesne, Edith; Weber, Marvin J.; Klintenberg, Mattias K.

2006-05-23

Fast, bright inorganic scintillators at room temperature are based on radiative electron-hole recombination in direct-gap semiconductors, e.g. CdS and ZnO. The direct-gap semiconductor is codoped with two different impurity atoms to convert the semiconductor to a fast, high luminosity scintillator. The codopant scheme is based on dopant band to dopant trap recombination. One dopant provides a significant concentration of carriers of one type (electrons or holes) and the other dopant traps carriers of the other type. Examples include CdS:In,Te; CdS:In,Ag; CdS:In,Na; ZnO:Ga,P; ZnO:Ga,N; ZnO:Ga,S; and GaN:Ge,Mg.

Diluted magnetic semiconductors with narrow band gaps

NASA Astrophysics Data System (ADS)

Gu, Bo; Maekawa, Sadamichi

2016-10-01

We propose a method to realize diluted magnetic semiconductors (DMSs) with p - and n -type carriers by choosing host semiconductors with a narrow band gap. By employing a combination of the density function theory and quantum Monte Carlo simulation, we demonstrate such semiconductors using Mn-doped BaZn2As2 , which has a band gap of 0.2 eV. In addition, we found a nontoxic DMS Mn-doped BaZn2Sb2 , of which the Curie temperature Tc is predicted to be higher than that of Mn-doped BaZn2As2 , the Tc of which was up to 230 K in a recent experiment.

Synthesis of Conjugated Small Molecules and Polymers by a Palladium Catalyzed Cyclopentannulation Strategy: Towards New Organic Semiconductors

NASA Astrophysics Data System (ADS)

Bheemireddy, Sambasiva Reddy

The utility of conjugated small molecules and polymers as organic semiconductors have seen a tremendous growth in research and development in academia as well as industry because of their processability and flexibility advantages in comparison to inorganic semiconductors. The extensive research over the years has produced a large number of p-type (hole conducting) and n-type (electron conducting) semiconductors that can be used to construct organic electronic devices. Of these materials, p-type semiconductors are more established and extensively studied because of the ease of preparation as well as their better general stability in comparison to n-type materials. Despite recent research into the development of n-type materials, fullerene (C60 and C 70) and its derivatives are still the predominant materials used as electron acceptors for OPV applications. By taking advantage of the electron accepting behavior of cyclopenta[hi]aceanthrylene fragment of C70, we have designed and synthesized new materials based on cyclopenta-fused polycyclic aromatic hydrocarbons (CP-PAHs). By using a newly developed palladium catalyzed cyclopentannulation methodology, 1,2,6,7- tetraarylcyclopenta[hi]aceanthrylenes were prepared by treating diarylethynylenes with 9,10-dibromoanthracene. Scholl cyclodehydrogenation was used to close the externally fused aryl groups to provide access to contorted 2,7,13,18- tetraalkoxytetrabenzo[f,h,r,t]rubicenes. The contortion provides access to more soluble materials than their planar counterparts but still ii allows significant pi-pi stacking between molecules. Using a modified palladium catalyzed cyclopentannulation polymerization followed by a cyclodehydrogenation reaction, a nonconventional synthesis of CP-PAH embedded ladder polymers was also achieved. These ladder polymers possess broad UV-Vis absorptions and narrow optical gaps of 1.17-1.29 eV. The synthesis of new donor-acceptor copolymers incorporating electron accepting 1,2,6,7- tetra(4-dodecylphenyl)dicyclopenta[cd,jk]pyrene was also achieved. The donor unit was varied between thiophene, bithiophene, and 1,4-diethynyl-2,5-bis((2-octyldodecyl)oxy)-benzene producing polymers with high molecular weights and considerably low band gaps. This newly developed cyclopentannulation method was also used to synthesize a new class of stabilized pentacene derivatives with externally fused five-membered rings. The target compounds were synthesized via chemical manipulation of a partially saturated 6,13-dibromopentacene precursor that can be fully aromatized in a final step via a DDQ mediated dehydrogenation reaction. Photodegradation studies reveal the new 1,2,8,9-tetraphenyldicyclopenta[fg,qr]pentacene derivatives are more photostable than TIPS-pentacene, and possess narrow optical gaps of 1.2 eV. Because anthradithophene (ADT) is more stable than pentacene while maintaining good electronic properties, the synthesis of cyclopentannulated anthradithiophenes (CP-ADTs) was also explored. Synthesis of a highly contorted ADT analogue was achieved by treating 5,11-dibromo-anthradithiophene with 3,3'-dimethoxy,1,1'-diphenyl acetylene under palladium catalyzed cyclopentannulation conditions followed by Scholl cyclodehydrogenation.

New group-V elemental bilayers: A tunable structure model with four-, six-, and eight-atom rings

NASA Astrophysics Data System (ADS)

Kong, Xiangru; Li, Linyang; Leenaerts, Ortwin; Liu, Xiong-Jun; Peeters, François M.

2017-07-01

Two-dimensional group-V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group-V elements (Bi, Sb, As). Our study reveals the dynamical stability of four-, six-, and eight-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling in Bi atoms. Moreover, we demonstrate the possibility of tuning the properties of these materials by enhancing the ratio of six-atom rings to four- and eight-atom rings, which results in wider nontrivial band gaps and lower formation energies.

Epitaxy of advanced nanowire quantum devices

NASA Astrophysics Data System (ADS)

Gazibegovic, Sasa; Car, Diana; Zhang, Hao; Balk, Stijn C.; Logan, John A.; de Moor, Michiel W. A.; Cassidy, Maja C.; Schmits, Rudi; Xu, Di; Wang, Guanzhong; Krogstrup, Peter; Op Het Veld, Roy L. M.; Zuo, Kun; Vos, Yoram; Shen, Jie; Bouman, Daniël; Shojaei, Borzoyeh; Pennachio, Daniel; Lee, Joon Sue; van Veldhoven, Petrus J.; Koelling, Sebastian; Verheijen, Marcel A.; Kouwenhoven, Leo P.; Palmstrøm, Chris J.; Bakkers, Erik P. A. M.

2017-08-01

Semiconductor nanowires are ideal for realizing various low-dimensional quantum devices. In particular, topological phases of matter hosting non-Abelian quasiparticles (such as anyons) can emerge when a semiconductor nanowire with strong spin-orbit coupling is brought into contact with a superconductor. To exploit the potential of non-Abelian anyons—which are key elements of topological quantum computing—fully, they need to be exchanged in a well-controlled braiding operation. Essential hardware for braiding is a network of crystalline nanowires coupled to superconducting islands. Here we demonstrate a technique for generic bottom-up synthesis of complex quantum devices with a special focus on nanowire networks with a predefined number of superconducting islands. Structural analysis confirms the high crystalline quality of the nanowire junctions, as well as an epitaxial superconductor-semiconductor interface. Quantum transport measurements of nanowire ‘hashtags’ reveal Aharonov-Bohm and weak-antilocalization effects, indicating a phase-coherent system with strong spin-orbit coupling. In addition, a proximity-induced hard superconducting gap (with vanishing sub-gap conductance) is demonstrated in these hybrid superconductor-semiconductor nanowires, highlighting the successful materials development necessary for a first braiding experiment. Our approach opens up new avenues for the realization of epitaxial three-dimensional quantum architectures which have the potential to become key components of various quantum devices.

Additional compound semiconductor nanowires for photonics

NASA Astrophysics Data System (ADS)

Ishikawa, F.

2016-02-01

GaAs related compound semiconductor heterostructures are one of the most developed materials for photonics. Those have realized various photonic devices with high efficiency, e. g., lasers, electro-optical modulators, and solar cells. To extend the functions of the materials system, diluted nitride and bismide has been paid attention over the past decade. They can largely decrease the band gap of the alloys, providing the greater tunability of band gap and strain status, eventually suppressing the non-radiative Auger recombinations. On the other hand, selective oxidation for AlGaAs is a vital technique for vertical surface emitting lasers. That enables precisely controlled oxides in the system, enabling the optical and electrical confinement, heat transfer, and mechanical robustness. We introduce the above functions into GaAs nanowires. GaAs/GaAsN core-shell nanowires showed clear redshift of the emitting wavelength toward infrared regime. Further, the introduction of N elongated the carrier lifetime at room temperature indicating the passivation of non-radiative surface recombinations. GaAs/GaAsBi nanowire shows the redshift with metamorphic surface morphology. Selective and whole oxidations of GaAs/AlGaAs core-shell nanowires produce semiconductor/oxide composite GaAs/AlGaOx and oxide GaOx/AlGaOx core-shell nanowires, respectively. Possibly sourced from nano-particle species, the oxide shell shows white luminescence. Those property should extend the functions of the nanowires for their application to photonics.

Reflection technique for thermal mapping of semiconductors

DOEpatents

Walter, Martin J.

1989-06-20

Semiconductors may be optically tested for their temperatures by illuminating them with tunable monochromatic electromagnetic radiation and observing the light reflected off of them. A transition point will occur when the wavelength of the light corresponds with the actual band gap energy of the semiconductor. At the transition point, the image of the semiconductor will appreciably darken as the light is transmitted through it, rather than being reflected off of it. The wavelength of the light at the transition point corresponds to the actual band gap energy and the actual temperature of the semiconductor.

Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion.

PubMed

Alidoust, Nima; Toroker, Maytal Caspary; Keith, John A; Carter, Emily A

2014-01-01

Long-term sustainable solar energy conversion relies on identifying economical and versatile semiconductor materials with appropriate band structures for photovoltaic and photocatalytic applications (e.g., band gaps of ∼ 1.5-2.0 eV). Nickel oxide (NiO) is an inexpensive yet highly promising candidate. Its charge-transfer character may lead to longer carrier lifetimes needed for higher efficiencies, and its conduction band edge is suitable for driving hydrogen evolution via water-splitting. However, NiO's large band gap (∼ 4 eV) severely limits its use in practical applications. Our first-principles quantum mechanics calculations show band gaps dramatically decrease to ∼ 2.0 eV when NiO is alloyed with Li2O. We show that Lix Ni1-x O alloys (with x=0.125 and 0.25) are p-type semiconductors, contain states with no impurity levels in the gap and maintain NiO's desirable charge-transfer character. Lastly, we show that the alloys have potential for photoelectrochemical applications, with band edges well-placed for photocatalytic hydrogen production and CO2 reduction, as well as in tandem dye-sensitized solar cells as a photocathode. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Overcoming Limitations in Semiconductor Alloy Design

NASA Astrophysics Data System (ADS)

Christian, Theresa Marie

Inorganic semiconductors provide an astonishingly versatile, robust, and efficient platform for optoelectronic energy conversion devices. However, conventional alloys and growth regimes face materials challenges that restrict the full potential of these devices. Novel alloy designs based on isoelectronic co-doping, metamorphic growth and controllable atomic ordering offer new pathways to practical and ultra-high-efficiency optoelectronic devices including solar cells and light-emitting diodes. Abnormal isoelectronic alloys of GaP1-xBix, GaP 1-x-yBixNy, and GaAs1-xBix with unprecedented bismuth incorporation fractions and crystalline quality are explored in this thesis research. Comparative studies of several GaP1-xBix and GaP1-x-yBixNy alloys demonstrate that the site-specific incorporation of bismuth during epitaxial growth is sensitive to growth temperature and has dramatic effects on carrier transfer processes in these alloys. Additionally, distinctive bismuth-related localized states are spectrally identified for the first time in samples of GaAs1-xBix grown by laser-assisted epitaxial growth. These results address fundamental questions about the nature of bismuth-bismuth inter-impurity interactions. Finally, a metamorphic growth strategy for a novel light-emitting diode (LED) design is also discussed. This work utilized direct-bandgap AlxIn1-xP active layers with atomic ordering-based electron confinement to improve emission in the yellow and green spectral regions, where incumbent technologies are least effective, and demonstrated the feasibility of non-lattice-matched LED active materials for visible light emission.

Induced Charge Fluctuations in Semiconductor Detectors with a Cylindrical Geometry

NASA Astrophysics Data System (ADS)

Samedov, Victor V.

2018-01-01

Now, compound semiconductors are very appealing for hard X-ray room-temperature detectors for medical and astrophysical applications. Despite the attractive properties of compound semiconductors, such as high atomic number, high density, wide band gap, low chemical reactivity and long-term stability, poor hole and electron mobility-lifetime products degrade the energy resolution of these detectors. The main objective of the present study is in development of a mathematical model of the process of the charge induction in a cylindrical geometry with accounting for the charge carrier trapping. The formulae for the moments of the distribution function of the induced charge and the formulae for the mean amplitude and the variance of the signal at the output of the semiconductor detector with a cylindrical geometry were derived. It was shown that the power series expansions of the detector amplitude and the variance in terms of the inverse bias voltage allow determining the Fano factor, electron mobility lifetime product, and the nonuniformity level of the trap density of the semiconductor material.

Graphitic nanofilms of zinc-blende materials: ab initio calculations

NASA Astrophysics Data System (ADS)

Hu, San-Lue; Zhao, Li; Li, Yan-Li

2017-12-01

Ab initio calculations on ultra-thin nanofilms of 25 kinds of zinc-blende semiconductors demonstrate their stable geometry structures growth along (1 1 1) surface. Our results show that the (1 1 1) surfaces of 9 kinds of zinc-blende semiconductors can transform into a stable graphitelike structure within a certain thickness. The tensile strain effect on the thickness of graphitic films is not obvious. The band gaps of stable graphitic films can be tuned over a wide range by epitaxial tensile strain, which is important for applications in microelectronic devices, solar cells and light-emitting diodes.

Monolithic Ge-on-Si lasers for large-scale electronic-photonic integration

NASA Astrophysics Data System (ADS)

Liu, Jifeng; Kimerling, Lionel C.; Michel, Jurgen

2012-09-01

A silicon-based monolithic laser source has long been envisioned as a key enabling component for large-scale electronic-photonic integration in future generations of high-performance computation and communication systems. In this paper we present a comprehensive review on the development of monolithic Ge-on-Si lasers for this application. Starting with a historical review of light emission from the direct gap transition of Ge dating back to the 1960s, we focus on the rapid progress in band-engineered Ge-on-Si lasers in the past five years after a nearly 30-year gap in this research field. Ge has become an interesting candidate for active devices in Si photonics in the past decade due to its pseudo-direct gap behavior and compatibility with Si complementary metal oxide semiconductor (CMOS) processing. In 2007, we proposed combing tensile strain with n-type doping to compensate the energy difference between the direct and indirect band gap of Ge, thereby achieving net optical gain for CMOS-compatible diode lasers. Here we systematically present theoretical modeling, material growth methods, spontaneous emission, optical gain, and lasing under optical and electrical pumping from band-engineered Ge-on-Si, culminated by recently demonstrated electrically pumped Ge-on-Si lasers with >1 mW output in the communication wavelength window of 1500-1700 nm. The broad gain spectrum enables on-chip wavelength division multiplexing. A unique feature of band-engineered pseudo-direct gap Ge light emitters is that the emission intensity increases with temperature, exactly opposite to conventional direct gap semiconductor light-emitting devices. This extraordinary thermal anti-quenching behavior greatly facilitates monolithic integration on Si microchips where temperatures can reach up to 80 °C during operation. The same band-engineering approach can be extended to other pseudo-direct gap semiconductors, allowing us to achieve efficient light emission at wavelengths previously considered inaccessible.

Method of making selective crystalline silicon regions containing entrapped hydrogen by laser treatment

DOEpatents

Pankove, J.I.; Wu, C.P.

1982-03-30

A novel hydrogen rich single crystalline silicon material having a band gap energy greater than 1.1 eV can be fabricated by forming an amorphous region of graded crystallinity in a body of single crystalline silicon and thereafter contacting the region with atomic hydrogen followed by pulsed laser annealing at a sufficient power and for a sufficient duration to recrystallize the region into single crystalline silicon without out-gassing the hydrogen. The new material can be used to fabricate semi-conductor devices such as single crystalline silicon solar cells with surface window regions having a greater band gap energy than that of single crystalline silicon without hydrogen. 2 figs.

Method of making selective crystalline silicon regions containing entrapped hydrogen by laser treatment

DOEpatents

Pankove, Jacques I.; Wu, Chung P.

1982-01-01

A novel hydrogen rich single crystalline silicon material having a band gap energy greater than 1.1 eV can be fabricated by forming an amorphous region of graded crystallinity in a body of single crystalline silicon and thereafter contacting the region with atomic hydrogen followed by pulsed laser annealing at a sufficient power and for a sufficient duration to recrystallize the region into single crystalline silicon without out-gasing the hydrogen. The new material can be used to fabricate semi-conductor devices such as single crystalline silicon solar cells with surface window regions having a greater band gap energy than that of single crystalline silicon without hydrogen.

Lewis Acid-Base Chemistry of 7-Azaisoindigo-Based Organic Semiconductors.

PubMed

Randell, Nicholas M; Fransishyn, Kyle M; Kelly, Timothy L

2017-07-26

Low-band-gap organic semiconductors are important in a variety of organic electronics applications, such as organic photovoltaic devices, photodetectors, and field effect transistors. Building on our previous work, which introduced 7-azaisoindigo as an electron-deficient building block for the synthesis of donor-acceptor organic semiconductors, we demonstrate how Lewis acids can be used to further tune the energies of the frontier molecular orbitals. Coordination of a Lewis acid to the pyridinic nitrogen of 7-azaisoindigo greatly diminishes the electron density in the azaisoindigo π-system, resulting in a substantial reduction in the lowest unoccupied molecular orbital (LUMO) energy. This results in a smaller highest occupied molecular orbital-LUMO gap and shifts the lowest-energy electronic transition well into the near-infrared region. Both H + and BF 3 are shown to coordinate to azaisoindigo and affect the energy of the S 0 → S 1 transition. A combination of time-dependent density functional theory and UV/vis and 1 H NMR spectroscopic titrations reveal that when two azaisoindigo groups are present and high concentrations of acid are used, both pyridinic nitrogens bind Lewis acids. Importantly, we demonstrate that this acid-base chemistry can be carried out at the solid-vapor interface by exposing thin films of aza-substituted organic semiconductors to vapor-phase BF 3 ·Et 2 O. This suggests the possibility of using the BF 3 -bound 7-azaisoindigo-based semiconductors as n-type materials in various organic electronic applications.

A new silicon phase with direct band gap and novel optoelectronic properties

DOE PAGES

Guo, Yaguang; Wang, Qian; Kawazoe, Yoshiyuki; ...

2015-09-23

Due to the compatibility with the well-developed Si-based semiconductor industry, there is considerable interest in developing silicon structures with direct energy band gaps for effective sunlight harvesting. In this paper, using silicon triangles as the building block, we propose a new silicon allotrope with a direct band gap of 0.61 eV, which is dynamically, thermally and mechanically stable. Symmetry group analysis further suggests that dipole transition at the direct band gap is allowed. Additionally, this new allotrope displays large carrier mobility (~10 4 cm/V · s) at room temperature and a low mass density (1.71 g/cm 3), making it amore » promising material for optoelectronic applications.« less

Effect of temperature on terahertz photonic and omnidirectional band gaps in one-dimensional quasi-periodic photonic crystals composed of semiconductor InSb.

PubMed

Singh, Bipin K; Pandey, Praveen C

2016-07-20

Engineering of thermally tunable terahertz photonic and omnidirectional bandgaps has been demonstrated theoretically in one-dimensional quasi-periodic photonic crystals (PCs) containing semiconductor and dielectric materials. The considered quasi-periodic structures are taken in the form of Fibonacci, Thue-Morse, and double periodic sequences. We have shown that the photonic and omnidirectional bandgaps in the quasi-periodic structures with semiconductor constituents are strongly depend on the temperature, thickness of the constituted semiconductor and dielectric material layers, and generations of the quasi-periodic sequences. It has been found that the number of photonic bandgaps increases with layer thickness and generation of the quasi-periodic sequences. Omnidirectional bandgaps in the structures have also been obtained. Results show that the bandwidths of photonic and omnidirectional bandgaps are tunable by changing the temperature and lattice parameters of the structures. The generation of quasi-periodic sequences can also change the properties of photonic and omnidirectional bandgaps remarkably. The frequency range of the photonic and omnidirectional bandgaps can be tuned by the change of temperature and layer thickness of the considered quasi-periodic structures. This work will be useful to design tunable terahertz PC devices.

Nonlinear-optical activity owing to anisotropy of ultrafast nonlinear refraction in cubic materials.

PubMed

Hutchings, D C

1995-08-01

The evolution of the polarization state in a cubic material with an anisotropic Kerr nonlinearity is examined. It is shown that in certain cases this provides a mechanism for nonlinear-optical activity, leaving the state of the polarization unchanged but causing a signif icant rotation in its major axis. The use of the anisotropic ultrafast nonlinear refraction that exists just beneath the half-gap in semiconductors to demonstrate these effects is discussed.

Wide Band-Gap Semiconductors. 1991 Materials Research Society Symposium Proceedings

DTIC Science & Technology

1992-09-01

attention of many research groups bccause the instrumental simplicity and high growth rate (1,2). One of the basic problems with this technique, other than...solution with group 1a element as a dopant under controlled Zn vapor pressure. p-n junction diodes are also prepared by the Ga diffusion from Zn solution...stoichiometric composition catl be controlled by the application of the vapor pressure. Mat. Res. Soc. Symp. Proc. Vol. 242. 1992 Materials Research Society 180

Long-chain amine-templated synthesis of gallium sulfide and gallium selenide nanotubes

NASA Astrophysics Data System (ADS)

Seral-Ascaso, A.; Metel, S.; Pokle, A.; Backes, C.; Zhang, C. J.; Nerl, H. C.; Rode, K.; Berner, N. C.; Downing, C.; McEvoy, N.; Muñoz, E.; Harvey, A.; Gholamvand, Z.; Duesberg, G. S.; Coleman, J. N.; Nicolosi, V.

2016-06-01

We describe the soft chemistry synthesis of amine-templated gallium chalcogenide nanotubes through the reaction of gallium(iii) acetylacetonate and the chalcogen (sulfur, selenium) using a mixture of long-chain amines (hexadecylamine and dodecylamine) as a solvent. Beyond their role as solvent, the amines also act as a template, directing the growth of discrete units with a one-dimensional multilayer tubular nanostructure. These new materials, which broaden the family of amine-stabilized gallium chalcogenides, can be tentatively classified as direct large band gap semiconductors. Their preliminary performance as active material for electrodes in lithium ion batteries has also been tested, demonstrating great potential in energy storage field even without optimization.We describe the soft chemistry synthesis of amine-templated gallium chalcogenide nanotubes through the reaction of gallium(iii) acetylacetonate and the chalcogen (sulfur, selenium) using a mixture of long-chain amines (hexadecylamine and dodecylamine) as a solvent. Beyond their role as solvent, the amines also act as a template, directing the growth of discrete units with a one-dimensional multilayer tubular nanostructure. These new materials, which broaden the family of amine-stabilized gallium chalcogenides, can be tentatively classified as direct large band gap semiconductors. Their preliminary performance as active material for electrodes in lithium ion batteries has also been tested, demonstrating great potential in energy storage field even without optimization. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01663d

V x In (2–x) S 3 Intermediate Band Absorbers Deposited by Atomic Layer Deposition

DOE PAGES

McCarthy, Robert F.; Weimer, Matthew S.; Haasch, Richard T.; ...

2016-03-21

Substitutional alloys of several thin film semiconductors have been proposed as intermediate band (IB) materials for use in next-generation photovoltaics, which aim to utilize a larger fraction of the solar spectrum without sacrificing significant photovoltage. Here, we demonstrate a novel approach to IB material growth, namely atomic layer deposition (ALD), to enable unique control over substitutional-dopant location and density. Two new ALD processes for vanadium sulfide incorporation are introduced, one of which incorporates a vanadium (III) amidinate previously untested for ALD. We synthesize the first thin film V xIn (2-x)S 3 intermediate band semiconductors, using this process, and further demonstratemore » that the V:In ratio, and therefore intraband gap density of states, can be finely tuned according to the ALD dosing schedule. Deposition on a crystalline In 2S 3 underlayer promotes the growth of a tetragonal β-In 2S 3-like phase V xIn (2-x)S 3, which exhibits a distinct sub-band gap absorption peak with onset near 1.1 eV in agreement with computational predictions. But, the V xIn (2-x)S 3 films lack the lower energy transition predicted for a partially filled IB, and photoelectrochemical devices reveal a photocurrent response only from illumination with energy sufficient to span the parent band-gap.« less

Design and analysis of novel photocatalytic materials

NASA Astrophysics Data System (ADS)

Boppana, Venkata Bharat Ram

The development of sustainable sources of energy to decrease our dependence on non-renewable fossil fuels and the reduction of emissions causing global warming are important technological challenges of the 21st century. Production of solar fuels by photocatalysis is one potential route to reduce the impact of those problems. The most widely applied photocatalyst is TiO2 because it is stable, non-toxic and inexpensive. Still, it cannot utilize the solar spectrum efficiently as its band gap is 3.2 eV thus able to absorb only 3% of sun light. This thesis therefore explores multiple avenues towards improving the light absorption capability of semiconductor materials without loss in activity. To achieve this objective, the valence band hybridization method of band gap reduction was utilized. This technique is based on introducing new orbitals at the top of valence band of the semiconductor that can then hybridize with existing orbitals. The hybridization then raises the maximum of the valence band thereby reducing the band gap. This technique has the added advantage of increasing the mobility of oxidizing holes in the now dispersed valence band. In practice, this can be achieved by introducing N 2p or Sn 5s orbitals in the valence band of an oxide. We initially designed novel zinc gallium oxy-nitrides, with the spinel structure and band gaps in the visible region of the solar spectrum, by nitridation of a zinc gallate precursor produced by sol-gel synthesis. These spinel oxy-nitrides have band gaps of 2.5 to 2.7 eV, surface areas of 16 to 36 m 2/g, and nitrogen content less than 1.5%. They are active towards degradation of organic molecules in visible light. Density functional theory calculations show that this band gap reduction in part is associated with hybridization between the dopant N 2p states with Zn 3d orbitals at the top of the valence band. While spinel oxy-nitrides are produced under nitridation at 550°C, at higher temperatures they are consumed to form wurzitic oxy-nitrides. The wurzite materials also have band gaps less than 3 eV but their surface areas are 2 to 5 m2/g. The thesis explores in detail the changes associated with the gallium coordination as the spinel zinc gallate precursor transforms into the spinel oxy-nitride at 550°C, and further changes into the wurzite oxy-nitride at 850°C are studied through X-ray diffraction, ultraviolet-visible diffuse reflectance spectroscopy, neutron powder diffraction, X-ray absorption spectroscopy and other techniques. We believe that the protocol developed in this thesis opens an avenue for the synthesis of semiconductors having the spinel crystal structure and band gaps engineered to the visible region with potential applications for opto-electronic devices and photocatalytic processes. Though these spinel oxynitrides are interesting, they suffer from vacancies and low surface areas from the high temperature nitridation step. This could be overcome by synthesizing photocatalysts hydrothermally. We proceeded to explore the interactions of Sn2+ 5s orbitals with O 2p orbitals towards hybridizing the valence band. This led to the development of novel visible-light-active Sn2+ - TiO2 and SnOx -- ZnGa2O4 materials. The former catalysts are prepared from the reaction of titanium butoxide and several tin precursors at 80°C in aqueous solutions. Samples synthesized with SnCl2 have lower band gaps (red-shifted to the visible region) with respect to anatase TiO2. The catalysts are isostructural with anatase TiO2 even at the highest loadings of Sn2+. When the precursor is changed to SnCl4, rutile is the predominant phase obtained but no reduction in the band gap is observed. The experiments also indicate the presence of chlorine in the samples, also influencing the optical and catalytic properties as confirmed by comparison to materials prepared using bromide precursors. These catalysts are photocatalytically active for the degradation of organic molecules with rates higher than the standard (P25 TiO2) and also evidenced from the generation of hydroxyl radicals using visible light. This protocol could be extended to incorporate Sn2+ 5s orbitals into other oxide semiconductors to prepare photocatalysts with interesting electronic properties.

Characterization of PVT Grown ZnSe by Low Temperature Photoluminescence

NASA Technical Reports Server (NTRS)

Wang, Ling Jun

1998-01-01

ZnSe, a II-VI semiconductor with a large direct band gap of 2.7 eV at room temperature and 2.82 eV at 10 K, is considered a promising material for optoelectric applications in the blue-green region of the spectrum. Photoemitting devices and diode laser action has been demonstrated as a result of decades of research. A key issue in the development of II-VI semiconductors is the control of the concentration of the various impurities. The II-VI semiconductors seem to defy the effort of high level doping due to the well known self compensation of the donors and the acceptors. A good understanding of roles of the impurities and the behavior of the various intrinsic defects such as vacancies, interstitials and their complexes with impurities is necessary in the development and application of these materials. Persistent impurities such as Li and Cu have long played a central role in the photoelectronic properties of many II-VI compounds, particularly ZnSe. The shallow centers which may promote useful electrical conductivity are of particular interest. They contribute the richly structured near gap edge luminescence, containing weak to moderate phonon coupling and therefore very accessible information about the energy states of the different centers. Significance of those residual impurities which may contribute such centers in II-VI semiconductors must be fully appreciated before improved control of their electrical properties may be possible. Low temperature photoluminescence spectroscopy is an important source of information and a useful tool of characterization of II-VI semiconductors such as ZnSe. The low temperature photoluminescence spectrum of a ZnSe single crystal typically consists of a broad band emission peaking at 2.34 eV, known as the Cu-green band, and some very sharp lines near the band gap. These bands and lines are used to identify the impurity ingredients and the defects. The assessment of the quality of the crystal based on the photoluminescence analysis is then possible. In this report we present the characterization of a ZnSe single crystal as grown by the physical vapor transport method, with special intention paid to the possible effects of the gravitational field to the growth of the crystal.

Design of Contact Electrodes for Semiconductor Nanowire Solar Energy Harvesting Devices.

PubMed

Lin, Tzuging; Ramadurgam, Sarath; Yang, Chen

2017-04-12

Transparent, low-resistive contacts are critical for efficient solar energy harvesting devices. It is important to reconsider the material choices and electrode design as devices move from 2D films to 1D nanostructures. In this paper, we study the effectiveness of indium tin oxide (ITO) and metals, such as Ag and Cu, as contacts in 2D and 1D systems. Although ITO has been studied extensively and developed into an effective transparent contact for 2D devices, our results show that effectiveness does not translate to 1D systems. Particularly with consideration of resistance requirement, nanowires with metal shells as contacts enable better absorption within the semiconductor as compared to ITO. Furthermore, there is a strong dependence of contact performance on the semiconductor band gap and diameter of nanowires. We found that metal contacts outperform ITO for nanowire devices, regardless of the sheet resistance constraint, in the regime of diameters less than 100 nm and band-gaps greater than 1 eV. These metal shells optimized for best absorption are significantly thinner than ITO, which enables for the design of devices with high nanowire number density and consequently higher device efficiencies.

B a2NiOs O6 : A Dirac-Mott insulator with ferromagnetism near 100 K

NASA Astrophysics Data System (ADS)

Feng, Hai L.; Calder, Stuart; Ghimire, Madhav Prasad; Yuan, Ya-Hua; Shirako, Yuichi; Tsujimoto, Yoshihiro; Matsushita, Yoshitaka; Hu, Zhiwei; Kuo, Chang-Yang; Tjeng, Liu Hao; Pi, Tun-Wen; Soo, Yun-Liang; He, Jianfeng; Tanaka, Masahiko; Katsuya, Yoshio; Richter, Manuel; Yamaura, Kazunari

2016-12-01

The ferromagnetic semiconductor B a2NiOs O6 (Tmag˜100 K ) was synthesized at 6 GPa and 1500 °C. It crystallizes into a double perovskite structure [F m -3 m ; a =8.0428 (1 )Å ], where the N i2 + and O s6 + ions are perfectly ordered at the perovskite B site. We show that the spin-orbit coupling of O s6 + plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a >21 kOe magnetic field at 5 K. The ferromagnetic gapped state is fundamentally different from that of known dilute magnetic semiconductors such as (Ga,Mn)As and (Cd,Mn)Te (Tmag<180 K ), the spin-gapless semiconductor M n2CoAl (Tmag˜720 K ), and the ferromagnetic insulators EuO (Tmag˜70 K ) and B i3C r3O11 (Tmag˜220 K ). It is also qualitatively different from known ferrimagnetic insulators and semiconductors, which are characterized by an antiparallel spin arrangement. Our finding of the ferromagnetic semiconductivity of B a2NiOs O6 should increase interest in the platinum group oxides, because this alternative class of materials should be useful in the development of spintronic, quantum magnetic, and related devices.

B a 2 NiOs O 6 : A Dirac-Mott insulator with ferromagnetism near 100 K

DOE PAGES

Feng, Hai L.; Calder, Stuart; Ghimire, Madhav Prasad; ...

2016-12-28

In this study, the ferromagnetic semiconductor Ba 2NiOsO 6 ( T mag ~ 100 K ) was synthesized at 6 GPa and 1500 °C. It crystallizes into a double perovskite structure [Fm - 3m ; a = 8.0428 ( 1 ) Å], where the Ni 2+ and Os 6+ ions are perfectly ordered at the perovskite B site. We show that the spin-orbit coupling of Os 6+ plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a >more » 21 kOe magnetic field at 5 K. The ferromagnetic gapped state is fundamentally different from that of known dilute magnetic semiconductors such as (Ga,Mn)As and (Cd,Mn)Te ( T mag < 180 K ), the spin-gapless semiconductor Mn 2 CoAl ( T mag ~ 720 K ), and the ferromagnetic insulators EuO ( T mag ~ 70 K ) and Bi 3Cr 3O 11 ( T mag ~ 220 K ). It is also qualitatively different from known ferrimagnetic insulators and semiconductors, which are characterized by an antiparallel spin arrangement. Our finding of the ferromagnetic semiconductivity of Ba 2NiOsO 6 should increase interest in the platinum group oxides, because this alternative class of materials should be useful in the development of spintronic, quantum magnetic, and related devices.« less

B a 2 NiOs O 6 : A Dirac-Mott insulator with ferromagnetism near 100 K

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Hai L.; Calder, Stuart; Ghimire, Madhav Prasad

In this study, the ferromagnetic semiconductor Ba 2NiOsO 6 ( T mag ~ 100 K ) was synthesized at 6 GPa and 1500 °C. It crystallizes into a double perovskite structure [Fm - 3m ; a = 8.0428 ( 1 ) Å], where the Ni 2+ and Os 6+ ions are perfectly ordered at the perovskite B site. We show that the spin-orbit coupling of Os 6+ plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a >more » 21 kOe magnetic field at 5 K. The ferromagnetic gapped state is fundamentally different from that of known dilute magnetic semiconductors such as (Ga,Mn)As and (Cd,Mn)Te ( T mag < 180 K ), the spin-gapless semiconductor Mn 2 CoAl ( T mag ~ 720 K ), and the ferromagnetic insulators EuO ( T mag ~ 70 K ) and Bi 3Cr 3O 11 ( T mag ~ 220 K ). It is also qualitatively different from known ferrimagnetic insulators and semiconductors, which are characterized by an antiparallel spin arrangement. Our finding of the ferromagnetic semiconductivity of Ba 2NiOsO 6 should increase interest in the platinum group oxides, because this alternative class of materials should be useful in the development of spintronic, quantum magnetic, and related devices.« less

Tantalum-based semiconductors for solar water splitting.

PubMed

Zhang, Peng; Zhang, Jijie; Gong, Jinlong

2014-07-07

Solar energy utilization is one of the most promising solutions for the energy crises. Among all the possible means to make use of solar energy, solar water splitting is remarkable since it can accomplish the conversion of solar energy into chemical energy. The produced hydrogen is clean and sustainable which could be used in various areas. For the past decades, numerous efforts have been put into this research area with many important achievements. Improving the overall efficiency and stability of semiconductor photocatalysts are the research focuses for the solar water splitting. Tantalum-based semiconductors, including tantalum oxide, tantalate and tantalum (oxy)nitride, are among the most important photocatalysts. Tantalum oxide has the band gap energy that is suitable for the overall solar water splitting. The more negative conduction band minimum of tantalum oxide provides photogenerated electrons with higher potential for the hydrogen generation reaction. Tantalates, with tunable compositions, show high activities owning to their layered perovskite structure. (Oxy)nitrides, especially TaON and Ta3N5, have small band gaps to respond to visible-light, whereas they can still realize overall solar water splitting with the proper positions of conduction band minimum and valence band maximum. This review describes recent progress regarding the improvement of photocatalytic activities of tantalum-based semiconductors. Basic concepts and principles of solar water splitting will be discussed in the introduction section, followed by the three main categories regarding to the different types of tantalum-based semiconductors. In each category, synthetic methodologies, influencing factors on the photocatalytic activities, strategies to enhance the efficiencies of photocatalysts and morphology control of tantalum-based materials will be discussed in detail. Future directions to further explore the research area of tantalum-based semiconductors for solar water splitting are also discussed.

Identification of strained black phosphorous by Raman spectroscopy

NASA Astrophysics Data System (ADS)

Wan, Jiawei; Guo, Junhong; Hu, Fangren

2017-04-01

Phosphorene has a very high hole mobility and can be a tuned band structure, and has become an ideal material for electronic devices. For this new type of two-dimensional material, in the applied strain, black phosphorus (BP) can be changed into an indirect band gap and metallic materials from the direct band gap semiconductor material, which greatly affect its inherent physical characteristics. How to identify strained microstructure changes becomes an important problem. The calculated Raman spectra disclose that the A{}{{g}}2 mode and B{}2{{g}} mode will split and the Raman spectra appear, while the A{}{{g}}1 mode is shifted to low-frequency region. The deformation induced by strain will effectively change the Raman mode position and intensity, this can be used to identify phosphorus changes. Project supported by the National Science Foundation of China (Nos. 61505085, 61574080, 61274127) and the Innovation Project of Jiangsu Graduate Student, China (No. SJLX15_0379).

Multiple gap photovoltaic device

DOEpatents

Dalal, Vikram L.

1981-01-01

A multiple gap photovoltaic device having a transparent electrical contact adjacent a first cell which in turn is adjacent a second cell on an opaque electrical contact, includes utilizing an amorphous semiconductor as the first cell and a crystalline semiconductor as the second cell.

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

Effect of p–d hybridization, structural distortion and cation electronegativity on electronic properties of ZnSnX{sub 2} (X=P, As, Sb) chalcopyrite semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishra, S.; Ganguli, B., E-mail: biplabg@nitrkl.ac.in

2013-04-15

Significant effects of p–d hybridization, structural distortion and cation-electro-negativity are found on band gap in ZnSnX{sub 2} (X=P, As, Sb). Our study suggests these compounds to be direct band gap semiconductors with band gaps of 1.23, 0.68 and 0.19 eV respectively. Lattice constants, tetragonal distortion (η), anion displacement, bond lengths and bulk moduli are calculated by Density Functional Theory based on Tight binding Linear Muffin-Tin orbital method. Our result of structural properties is in good agreement with the available experimental and other theoretical results. Calculated band gaps also agree well with the experimental works within LDA limitation. Unlike other semiconductorsmore » in the group II–IV–V{sub 2}, there is a reduction in the band gap of 0.22, 0.20 and 0.24 eV respectively in ZnSnX{sub 2} (X=P, As, Sb) due to p–d hybridization. Structural distortion decreases band gap by 0.20, 0.12 and 0.10 eV respectively. We find that cation electronegativity effect is responsible for increasing the band gap relative to their binary analogs GaInP{sub 2}, InGaAs{sub 2} and GaInSb{sub 2} respectively and increment are 0.13, 0.04 and 0.13 eV respectively. - Graphical abstract: One unit cell of ZnSnX{sub 2} (X=P, As, Sb) chalcopyrite semiconductor. Semiconductors ZnSnX{sub 2} (X=P, As, Sb) are found to be direct band gap semiconductors with band gaps 1.23, 0.68 and 0.19 eV respectively. The quantitative estimate of effects of p–d hybridization, structural distortion and cation electronegativity shows band gaps change significantly due to these effects. Highlights: ► ZnSnX{sub 2} (X=P, As, Sb) are direct band gap semiconductors. ► These have band gaps of 1.23 eV, 0.68 eV and 0.19 eV respectively. ► The band gap reduction due to p–d hybridization is 13.41%, 18.51% and 40% respectively. ► Band gap reduction due to structural distortion is 12.12%, 11.11% and 16.66% respectively. ► Band gap increases 8.38%, 3.70% and 21.31% respectively due to cation electronegativity.« less

Electrical and material properties of hydrothermally grown single crystal (111) UO2

NASA Astrophysics Data System (ADS)

Dugan, Christina L.; Peterson, George Glenn; Mock, Alyssa; Young, Christopher; Mann, J. Matthew; Nastasi, Michael; Schubert, Mathias; Wang, Lu; Mei, Wai-Ning; Tanabe, Iori; Dowben, Peter A.; Petrosky, James

2018-04-01

The semiconductor and optical properties of UO2 are investigated. The very long drift carrier lifetimes, obtained from current-voltage I( V) and capacitance-voltage C( V) measurements, along with the well-defined optical properties provide little evidence of an abundance of material defects away from the surface region. Schottky barrier formation may be possible, but very much dependent on the choice of contact and surface stoichiometry and we find that Ohmic contacts are in fact favored. Depth resolved photoemission provided evidence of a chemical shift at the surface. Density functional theory, with the Heyd-Scuseria-Ernzerhof (HSE) functional, indicates a band gap of a 2.19 eV and an anti-ferromagnetic ground state. Ellipsometry measurements indicates at UO2 is relatively isotropic with a band gap of approximately 2.0 eV band gap, consistent with theoretical expectations.

Graded junction termination extensions for electronic devices

NASA Technical Reports Server (NTRS)

Merrett, J. Neil (Inventor); Isaacs-Smith, Tamara (Inventor); Sheridan, David C. (Inventor); Williams, John R. (Inventor)

2006-01-01

A graded junction termination extension in a silicon carbide (SiC) semiconductor device and method of its fabrication using ion implementation techniques is provided for high power devices. The properties of silicon carbide (SiC) make this wide band gap semiconductor a promising material for high power devices. This potential is demonstrated in various devices such as p-n diodes, Schottky diodes, bipolar junction transistors, thyristors, etc. These devices require adequate and affordable termination techniques to reduce leakage current and increase breakdown voltage in order to maximize power handling capabilities. The graded junction termination extension disclosed is effective, self-aligned, and simplifies the implementation process.

Graded junction termination extensions for electronic devices

NASA Technical Reports Server (NTRS)

Merrett, J. Neil (Inventor); Isaacs-Smith, Tamara (Inventor); Sheridan, David C. (Inventor); Williams, John R. (Inventor)

2007-01-01

A graded junction termination extension in a silicon carbide (SiC) semiconductor device and method of its fabrication using ion implementation techniques is provided for high power devices. The properties of silicon carbide (SiC) make this wide band gap semiconductor a promising material for high power devices. This potential is demonstrated in various devices such as p-n diodes, Schottky diodes, bipolar junction transistors, thyristors, etc. These devices require adequate and affordable termination techniques to reduce leakage current and increase breakdown voltage in order to maximize power handling capabilities. The graded junction termination extension disclosed is effective, self-aligned, and simplifies the implementation process.

Bismuth-induced Raman modes in GaP 1– xBi x

DOE PAGES

Christian, Theresa M.; Fluegel, Brian; Beaton, Daniel A.; ...

2016-09-02

Here, dilute bismide semiconductor alloys are a promising material platform for optoelectronic devices due to drastic impacts of bismuth on the electronic structure of the alloy. At the same time, the details of bismuth incorporation in the lattice are not fully understood. In this work, we conduct Raman scattering spectroscopy on GaP 1- xBi x epilayers grown by molecular beam epitaxy (MBE) and identify several bismuth-related Raman features including gap vibration modes at 296, 303, and 314 cm -1. This study paves the way for more detailed analysis of the local symmetry at bismuth incorporation sites in the dilute bismidemore » alloy regime.« less

Nonlinear Optical Interactions in Semiconductors.

DTIC Science & Technology

1985-12-10

Physique du Solide et Energie Solaire We had on-going interaction with Dr. Christian Verie on the growth of high quality narrow-gap semiconductor crystals...The band gap energy of the semiconductor decreases with increasing temperature. Consequently, the absorption of light in the energy region of the...gas and, more importantly, will modulate the electron energy at the difference frequency, wI - 02" Under ordinary circumstances such an energy (or

Nonlinear Optical Interactions in Semiconductors

DTIC Science & Technology

1984-10-01

TACAN Aerospace Corporation. 6 V. Coupling A. C.N.R.S., Physique du Solide et Energie Solaire We have an on-going interaction with Dr. Christian...optical fiber to the semiconductor sample and back to the analyzing electronics. The band-gap energy of the semiconductor decreases with increasing...temperature. Consequently, the absorption of light in the energy region of the band-gap changes with temperature. From the measured light absorption, the

Nonlinear Optical Interactions in Semiconductors

DTIC Science & Technology

1984-03-16

aU internal audits for TACAN Corporation. 7 V. Coupling A, C. N. R. S., Physique du Solide et Energie Solaire We have an ongoing interaction with Dr...fiber to the semiconductor sample and back to the analyzing electronics. The band gap energy of the semiconductor decreases with increasing tem- perature...Consequently, the absorption of light in the energy region of the band gap changes with temperature. From the measured light absorp- tion, the

Gap-Mode Surface-Plasmon-Enhanced Photoluminescence and Photoresponse of MoS2.

PubMed

Wu, Zhi-Qian; Yang, Jing-Liang; Manjunath, Nallappagar K; Zhang, Yue-Jiao; Feng, Si-Rui; Lu, Yang-Hua; Wu, Jiang-Hong; Zhao, Wei-Wei; Qiu, Cai-Yu; Li, Jian-Feng; Lin, Shi-Sheng

2018-05-22

2D materials hold great potential for designing novel electronic and optoelectronic devices. However, 2D material can only absorb limited incident light. As a representative 2D semiconductor, monolayer MoS 2 can only absorb up to 10% of the incident light in the visible, which is not sufficient to achieve a high optical-to-electrical conversion efficiency. To overcome this shortcoming, a "gap-mode" plasmon-enhanced monolayer MoS 2 fluorescent emitter and photodetector is designed by squeezing the light-field into Ag shell-isolated nanoparticles-Au film gap, where the confined electromagnetic field can interact with monolayer MoS 2 . With this gap-mode plasmon-enhanced configuration, a 110-fold enhancement of photoluminescence intensity is achieved, exceeding values reached by other plasmon-enhanced MoS 2 fluorescent emitters. In addition, a gap-mode plasmon-enhanced monolayer MoS 2 photodetector with an 880% enhancement in photocurrent and a responsivity of 287.5 A W -1 is demonstrated, exceeding previously reported plasmon-enhanced monolayer MoS 2 photodetectors. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Room-temperature ballistic transport in III-nitride heterostructures.

PubMed

Matioli, Elison; Palacios, Tomás

2015-02-11

Room-temperature (RT) ballistic transport of electrons is experimentally observed and theoretically investigated in III-nitrides. This has been largely investigated at low temperatures in low band gap III-V materials due to their high electron mobilities. However, their application to RT ballistic devices is limited by their low optical phonon energies, close to KT at 300 K. In addition, the short electron mean-free-path at RT requires nanoscale devices for which surface effects are a limitation in these materials. We explore the unique properties of wide band-gap III-nitride semiconductors to demonstrate RT ballistic devices. A theoretical model is proposed to corroborate experimentally their optical phonon energy of 92 meV, which is ∼4× larger than in other III-V semiconductors. This allows RT ballistic devices operating at larger voltages and currents. An additional model is described to determine experimentally a characteristic dimension for ballistic transport of 188 nm. Another remarkable property is their short carrier depletion at device sidewalls, down to 13 nm, which allows top-down nanofabrication of very narrow ballistic devices. These results open a wealth of new systems and basic transport studies possible at RT.

Universal features underlying the magnetism in diluted magnetic semiconductors

NASA Astrophysics Data System (ADS)

Andriotis, Antonis N.; Menon, Madhu

2018-04-01

Investigation of a diverse variety of wide band gap semiconductors and metal oxides that exhibit magnetism on substitutional doping has revealed the existence of universal features that relate the magnetic moment of the dopant to a number of physical properties inherent to the dopants and the hosts. The investigated materials consist of ZnO, GaN, GaP, TiO2, SnO2, Sn3N4, MoS2, ZnS and CdS doped with 3d-transition metal atoms. The primary physical properties contributing to magnetism include the orbital hybridization and charge distribution, the d-band filling, d-band center, crystal field splitting, electron pairing energy and electronegativity. These features specify the strength of the spin-polarization induced by the dopants on their first nearest neighboring anions which in turn specify the long range magnetic coupling among the dopants through successively induced spin polarizations (SSP) on neighboring dopants. The proposed local SSP process for the establishment of the magnetic coupling among the TM-dopants appears as a competitor to other classical processes (superexchange, double exchange, etc). Furthermore, these properties can be used as a set of descriptors suitable for developing statistical predictive theories for a much larger class of magnetic materials.

Isotope effects on the optical spectra of semiconductors

NASA Astrophysics Data System (ADS)

Cardona, Manuel; Thewalt, M. L. W.

2005-10-01

Since the end of the cold war, macroscopic amounts of separated stable isotopes of most elements have been available “off the shelf” at affordable prices. Using these materials, single crystals of many semiconductors have been grown and the dependence of their physical properties on isotopic composition has been investigated. The most conspicuous effects observed have to do with the dependence of phonon frequencies and linewidths on isotopic composition. These affect the electronic properties of solids through the mechanism of electron-phonon interaction, in particular, in the corresponding optical excitation spectra and energy gaps. This review contains a brief introduction to the history, availability, and characterization of stable isotopes, including their many applications in science and technology. It is followed by a concise discussion of the effects of isotopic composition on the vibrational spectra, including the influence of average isotopic masses and isotopic disorder on the phonons. The final sections deal with the effects of electron-phonon interaction on energy gaps, the concomitant effects on the luminescence spectra of free and bound excitons, with particular emphasis on silicon, and the effects of isotopic composition of the host material on the optical transitions between the bound states of hydrogenic impurities.

Strain engineering of atomic and electronic structures of few-monolayer-thick GaN

NASA Astrophysics Data System (ADS)

Kolobov, A. V.; Fons, P.; Saito, Y.; Tominaga, J.; Hyot, B.; André, B.

2017-07-01

Two-dimensional (2D) semiconductors possess the potential to ultimately minimize the size of devices and concomitantly drastically reduce the corresponding energy consumption. In addition, materials in their atomic-scale limit often possess properties different from their bulk counterparts paving the way to conceptually novel devices. While graphene and 2D transition-metal dichalcogenides remain the most studied materials, significant interest also exists in the fabrication of atomically thin structures from traditionally 3D semiconductors such as GaN. While in the monolayer limit GaN possesses a graphenelike structure and an indirect band gap, it was recently demonstrated that few-layer GaN acquires a Haeckelite structure in the direction of growth with an effectively direct gap. In this work, we demonstrate the possibility of strain engineering of the atomic and electronic structure of few-monolayer-thick GaN structures, which opens new avenues for their practical application in flexible nanoelectronics and nano-optoelectronics. Our simulations further suggest that due to the weak van der Waals-like interaction between a substrate and an overlayer, the use of a MoS2 substrate may be a promising route to fabricate few-monolayer Haeckelite GaN experimentally.

Quantum theory of the electronic and optical properties of low-dimensional semiconductor systems

NASA Astrophysics Data System (ADS)

Lau, Wayne Heung

This thesis examines the electronic and optical properties of low-dimensional semiconductor systems. A theory is developed to study the electron-hole generation-recombination process of type-II semimetallic semiconductor heterojunctions based on a 3 x 3 k·p matrix Hamiltonian (three-band model) and an 8 x 8 k·p matrix Hamiltonian (eight-band model). A novel electron-hole generation and recombination process, which is called activationless generation-recombination process, is predicted. It is demonstrated that the current through the type-II semimetallic semiconductor heterojunctions is governed by the activationless electron-hole generation-recombination process at the heterointerfaces, and that the current-voltage characteristics are essentially linear. A qualitative agreement between theory and experiments is observed. The numerical results of the eight-band model are compared with those of the threeband model. Based on a lattice gas model, a theory is developed to study the influence of a random potential on the ionization equilibrium conditions for bound electron-hole pairs (excitons) in III--V semiconductor heterostructures. It is demonstrated that ionization equilibrium conditions for bound electron-hole pairs change drastically in the presence of strong disorder. It is predicted that strong disorder promotes dissociation of excitons in III--V semiconductor heterostructures. A theory of polariton (photon dressed by phonon) spontaneous emission in a III--V semiconductor doped with semiconductor quantum dots (QDs) or quantum wells (QWs) is developed. For the first time, superradiant and subradiant polariton spontaneous emission phenomena in a polariton-QD (QW) coupled system are predicted when the resonance energies of the two identical QDs (QWs) lie outside the polaritonic energy gap. It is also predicted that when the resonance energies of the two identical QDs (QWs) lie inside the polaritonic energy gap, spontaneous emission of polariton in the polariton-QD (QW) coupled system is inhibited and polariton bound states are formed within the polaritonic energy gap. A theory is also developed to study the polariton eigenenergy spectrum, polariton effective mass, and polariton spectral density of N identical semiconductor QDs (QWs) or a superlattice (SL) placed inside a III--V semiconductor. A polariton-impurity band lying within the polaritonic energy gap of the III--V semiconductor is predicted when the resonance energies of the QDs (QWs) lie inside the polaritonic energy gap. Hole-like polariton effective mass of the polariton-impurity band is predicted. It is also predicted that the spectral density of the polariton has a Lorentzian shape if the resonance energies of the QDs (QWs) lie outside the polaritonic gap.

Observation of quantum oscillation of work function in ultrathin-metal/semiconductor junctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takhar, Kuldeep; Meer, Mudassar; Khachariya, Dolar

2015-09-15

Quantization in energy level due to confinement is generally observed for semiconductors. This property is used for various quantum devices, and it helps to improve the characteristics of conventional devices. Here, the authors have demonstrated the quantum size effects in ultrathin metal (Ni) layers sandwiched between two large band-gap materials. The metal work function is found to oscillate as a function of its thickness. The thermionic emission current bears the signature of the oscillating work function, which has a linear relationship with barrier heights. This methodology allows direct observation of quantum oscillations in metals at room temperature using a Schottkymore » diode and electrical measurements using source-measure-units. The observed phenomena can provide additional mechanism to tune the barrier height of metal/semiconductor junctions, which are used for various electronic devices.« less

Can Tauc plot extrapolation be used for direct-band-gap semiconductor nanocrystals?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Y., E-mail: yu.feng@unsw.edu.au; Lin, S.; Huang, S.

Despite that Tauc plot extrapolation has been widely adopted for extracting bandgap energies of semiconductors, there is a lack of theoretical support for applying it to nanocrystals. In this paper, direct-allowed optical transitions in semiconductor nanocrystals have been formulated based on a purely theoretical approach. This result reveals a size-dependant transition of the power factor used in Tauc plot, increasing from one half used in the 3D bulk case to one in the 0D case. This size-dependant intermediate value of power factor allows a better extrapolation of measured absorption data. Being a material characterization technique, the generalized Tauc extrapolation givesmore » a more reasonable and accurate acquisition of the intrinsic bandgap, while the unjustified purpose of extrapolating any elevated bandgap caused by quantum confinement is shown to be incorrect.« less

Analytical approaches to optimizing system "Semiconductor converter-electric drive complex"

NASA Astrophysics Data System (ADS)

Kormilicin, N. V.; Zhuravlev, A. M.; Khayatov, E. S.

2018-03-01

In the electric drives of the machine-building industry, the problem of optimizing the drive in terms of mass-size indicators is acute. The article offers analytical methods that ensure the minimization of the mass of a multiphase semiconductor converter. In multiphase electric drives, the form of the phase current at which the best possible use of the "semiconductor converter-electric drive complex" for active materials is different from the sinusoidal form. It is shown that under certain restrictions on the phase current form, it is possible to obtain an analytical solution. In particular, if one assumes the shape of the phase current to be rectangular, the optimal shape of the control actions will depend on the width of the interpolar gap. In the general case, the proposed algorithm can be used to solve the problem under consideration by numerical methods.

High-luminosity blue and blue-green gallium nitride light-emitting diodes.

PubMed

Morkoç, H; Mohammad, S N

1995-01-06

Compact and efficient sources of blue light for full color display applications and lighting eluded and tantalized researchers for many years. Semiconductor light sources are attractive owing to their reliability and amenability to mass manufacture. However, large band gaps are required to achieve blue color. A class of compound semiconductors formed by metal nitrides, GaN and its allied compounds AIGaN and InGaN, exhibits properties well suited for not only blue and blue-green emitters, but also for ultraviolet emitters and detectors. What thwarted engineers and scientists from fabricating useful devices from these materials in the past was the poor quality of material and lack of p-type doping. Both of these obstacles have recently been overcome to the point where highluminosity blue and blue-green light-emitting diodes are now available in the marketplace.

High-efficiency photovoltaic cells

DOEpatents

Yang, H.T.; Zehr, S.W.

1982-06-21

High efficiency solar converters comprised of a two cell, non-lattice matched, monolithic stacked semiconductor configuration using optimum pairs of cells having bandgaps in the range 1.6 to 1.7 eV and 0.95 to 1.1 eV, and a method of fabrication thereof, are disclosed. The high band gap subcells are fabricated using metal organic chemical vapor deposition (MOCVD), liquid phase epitaxy (LPE) or molecular beam epitaxy (MBE) to produce the required AlGaAs layers of optimized composition, thickness and doping to produce high performance, heteroface homojunction devices. The low bandgap subcells are similarly fabricated from AlGa(As)Sb compositions by LPE, MBE or MOCVD. These subcells are then coupled to form a monolithic structure by an appropriate bonding technique which also forms the required transparent intercell ohmic contact (IOC) between the two subcells. Improved ohmic contacts to the high bandgap semiconductor structure can be formed by vacuum evaporating to suitable metal or semiconductor materials which react during laser annealing to form a low bandgap semiconductor which provides a low contact resistance structure.

Thermovoltaic semiconductor device including a plasma filter

DOEpatents

Baldasaro, Paul F.

1999-01-01

A thermovoltaic energy conversion device and related method for converting thermal energy into an electrical potential. An interference filter is provided on a semiconductor thermovoltaic cell to pre-filter black body radiation. The semiconductor thermovoltaic cell includes a P/N junction supported on a substrate which converts incident thermal energy below the semiconductor junction band gap into electrical potential. The semiconductor substrate is doped to provide a plasma filter which reflects back energy having a wavelength which is above the band gap and which is ineffectively filtered by the interference filter, through the P/N junction to the source of radiation thereby avoiding parasitic absorption of the unusable portion of the thermal radiation energy.

Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1-xMnxP (x = 0.03, 0.25, 0.5, and 0.75) Alloys.

PubMed

Laref, Amel; AlMudlej, Abeer; Laref, Slimane; Yang, Jun Tao; Xiong, Yong-Chen; Luo, Shi Jun

2017-07-07

Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga 1- x Mn x P ( x = 0.03, 0.25, 0.5, and 0.75) ternary alloys. In order to perceive viable half-metallic (HM) states and unprecedented diluted magnetic semiconductors (DMSs) such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the generalized gradient approximation (GGA). In order to tackle the correlation effects on 3d states of Mn atoms, we also employ the Hubbard U (GGA + U) technique to compute the magnetic properties of an Mn-doped GaP compound. We discuss the emerged global magnetic moments and the robustness of half-metallicity by varying the Mn composition in the GaP compound. Using GGA + U, the results of the density of states demonstrate that the incorporation of Mn develops a half-metallic state in the GaP compound with an engendered band gap at the Fermi level ( E F ) in the spin-down state. Accordingly, the half-metallic feature is produced through the hybridization of Mn-d and P-p orbitals. However, the half-metallic character is present at a low x composition with the GGA procedure. The produced magnetic state occurs in these materials, which is a consequence of the exchange interactions between the Mn-element and the host GaP system. For the considered alloys, we estimated the X-ray absorption spectra at the K edge of Mn. A thorough clarification of the pre-edge peaks is provided via the results of the theoretical absorption spectra. It is inferred that the valence state of Mn in Ga 1- x Mn x P alloys is +3. The predicted theoretical determinations surmise that the Mn-incorporated GaP semiconductor could inevitably be employed in spintronic devices.

All-Metallic Vertical Transistors Based on Stacked Dirac Materials

NASA Astrophysics Data System (ADS)

Wang, Yangyang; Ni, Zeyuan; Liu, Qihang; Quhe, Ruge; Zheng, Jiaxin; Ye, Meng; Yu, Dapeng; Shi, Junjie; Yang, Jinbo; Li, Ju; Lu, Jing; Collaborative Innovation Center of Quantum Matter, Beijing Collaboration

2015-03-01

All metallic transistor can be fabricated from pristine semimetallic Dirac materials (such as graphene, silicene, and germanene), but the on/off current ratio is very low. In a vertical heterostructure composed by two Dirac materials, the Dirac cones of the two materials survive the weak interlayer van der Waals interaction based on density functional theory method, and electron transport from the Dirac cone of one material to the one of the other material is therefore forbidden without assistance of phonon because of momentum mismatch. First-principles quantum transport simulations of the all-metallic vertical Dirac material heterostructure devices confirm the existence of a transport gap of over 0.4 eV, accompanied by a switching ratio of over 104. Such a striking behavior is robust against the relative rotation between the two Dirac materials and can be extended to twisted bilayer graphene. Therefore, all-metallic junction can be a semiconductor and novel avenue is opened up for Dirac material vertical structures in high-performance devices without opening their band gaps. A visiting student in MIT now.

Nonresonant Faraday rotation in glassy semiconductors

NASA Astrophysics Data System (ADS)

van den Keybus, P.; Grevendonk, W.

1986-06-01

Nonresonant interband Faraday rotation in amorphous semiconductors, as a function of photon energy, may be described by an equation derived for direct transitions in crystalline semiconductors. In this paper it is shown how this equation may be obtained for the former case also, assuming a parabolic density of states function N(E) and a correlation between valence- and conduction-band states. The analysis of experiments on chalcogenide glasses reveals a Faraday-rotation energy gap EFRg that is significantly larger than the optical gap Eoptg. The effect is attributed to transitions between extended states, so that it is meaningful to compare EFRg with the mobility gap Eμg. For oxide glasses both gaps are comparable but for chalcogenide glasses EFRg is too large by a few tenths of 1 eV.

A Direct Method to Extract Transient Sub-Gap Density of State (DOS) Based on Dual Gate Pulse Spectroscopy

NASA Astrophysics Data System (ADS)

Dai, Mingzhi; Khan, Karim; Zhang, Shengnan; Jiang, Kemin; Zhang, Xingye; Wang, Weiliang; Liang, Lingyan; Cao, Hongtao; Wang, Pengjun; Wang, Peng; Miao, Lijing; Qin, Haiming; Jiang, Jun; Xue, Lixin; Chu, Junhao

2016-06-01

Sub-gap density of states (DOS) is a key parameter to impact the electrical characteristics of semiconductor materials-based transistors in integrated circuits. Previously, spectroscopy methodologies for DOS extractions include the static methods, temperature dependent spectroscopy and photonic spectroscopy. However, they might involve lots of assumptions, calculations, temperature or optical impacts into the intrinsic distribution of DOS along the bandgap of the materials. A direct and simpler method is developed to extract the DOS distribution from amorphous oxide-based thin-film transistors (TFTs) based on Dual gate pulse spectroscopy (GPS), introducing less extrinsic factors such as temperature and laborious numerical mathematical analysis than conventional methods. From this direct measurement, the sub-gap DOS distribution shows a peak value on the band-gap edge and in the order of 1017-1021/(cm3·eV), which is consistent with the previous results. The results could be described with the model involving both Gaussian and exponential components. This tool is useful as a diagnostics for the electrical properties of oxide materials and this study will benefit their modeling and improvement of the electrical properties and thus broaden their applications.

Engineering of band gap states of amorphous SiZnSnO semiconductor as a function of Si doping concentration.

PubMed

Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol

2016-11-04

We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses.

Engineering of band gap states of amorphous SiZnSnO semiconductor as a function of Si doping concentration

PubMed Central

Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol

2016-01-01

We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses. PMID:27812035

Role of RGO support and irradiation source on the photocatalytic activity of CdS–ZnO semiconductor nanostructures

PubMed Central

Kumar, Suneel; Sharma, Rahul; Sharma, Vipul; Harith, Gurunarayanan; Sivakumar, Vaidyanathan

2016-01-01

Photocatalytic activity of semiconductor nanostructures is gaining much importance in recent years in both energy and environmental applications. However, several parameters play a crucial role in enhancing or suppressing the photocatalytic activity through, for example, modifying the band gap energy positions, influencing the generation and transport of charge carriers and altering the recombination rate. In this regard, physical parameters such as the support material and the irradiation source can also have significant effect on the activity of the photocatalysts. In this work, we have investigated the role of reduced graphene oxide (RGO) support and the irradiation source on mixed metal chalcogenide semiconductor (CdS–ZnO) nanostructures. The photocatalyst material was synthesized using a facile hydrothermal method and thoroughly characterized using different spectroscopic and microscopic techniques. The photocatalytic activity was evaluated by studying the degradation of a model dye (methyl orange, MO) under visible light (only) irradiation and under natural sunlight. The results reveal that the RGO-supported CdS–ZnO photocatalyst performs considerably better than the unsupported CdS–ZnO nanostructures. In addition, both the catalysts perform significantly better under natural sunlight than under visible light (only) irradiation. In essence, this work paves way for tailoring the photocatalytic activity of semiconductor nanostructures. PMID:28144518

Optoelectronic Devices and Materials

NASA Astrophysics Data System (ADS)

Sweeney, Stephen; Adams, Alfred

Unlike the majority of electronic devices, which are silicon based, optoelectronic devices are predominantly made using III-V semiconductor compounds such as GaAs, InP, GaN and GaSb and their alloys due to their direct band gap. Understanding the properties of these materials has been of vital importance in the development of optoelectronic devices. Since the first demonstration of a semiconductor laser in the early 1960s, optoelectronic devices have been produced in their millions, pervading our everyday lives in communications, computing, entertainment, lighting and medicine. It is perhaps their use in optical-fibre communications that has had the greatest impact on humankind, enabling high-quality and inexpensive voice and data transmission across the globe. Optical communications spawned a number of developments in optoelectronics, leading to devices such as vertical-cavity surface-emitting lasers, semiconductor optical amplifiers, optical modulators and avalanche photodiodes. In this chapter we discuss the underlying theory of operation of the most important optoelectronic devices. The influence of carrier-photon interactions is discussed in the context of producing efficient emitters and detectors. Finally we discuss how the semiconductor band structure can be manipulated to enhance device properties using quantum confinement and strain effects, and how the addition of dilute amounts of elements such as nitrogen is having a profound effect on the next generation of optoelectronic devices.

Review on the dynamics of semiconductor nanowire lasers

NASA Astrophysics Data System (ADS)

Röder, Robert; Ronning, Carsten

2018-03-01

Semiconductor optoelectronic devices have contributed tremendously to the technological progress in the past 50-60 years. Today, they also play a key role in nanophotonics stimulated by the inherent limitations of electronic integrated circuits and the growing demand for faster communications on chip. In particular, the field of ‘nanowire photonics’ has emerged including the search for coherent light sources with a nano-scaled footprint. The past decade has been dedicated to find suitable semiconductor nanowire (NW) materials for such nanolasers. Nowadays, such NW lasers consistently work at room temperature covering a huge spectral range from the ultraviolet down to the mid-infrared depending on the band gap of the NW material. Furthermore, first approaches towards the modification and optimization of such NW laser devices have been demonstrated. The underlying dynamics of the electronic and photonic NW systems have also been studied very recently, as they need to be understood in order to push the technological relevance of nano-scaled coherent light sources. Therefore, this review will first present novel measurement approaches in order to study the ultrafast temporal and optical mode dynamics of individual NW laser devices. Furthermore, these fundamental new insights are reviewed and deeply discussed towards the efficient control and adjustment of the dynamics in semiconductor NW lasers.

Electronic theoretical study on the influence of torsional deformation on the electronic structure and optical properties of BN-doped graphene

NASA Astrophysics Data System (ADS)

Fan, Dazhi; Liu, Guili; Wei, Lin

2018-06-01

Based on the density functional theory, the effect of torsional deformation on the electronic structure and optical properties of boron nitride (BN)-doped graphene is studied by using the first-principles calculations. The band structure calculations show that the intrinsic graphene is a semi-metallic material with zero band gap and the torsional deformation has a large effect on its band gap, opening its band gap and turning it from the semi-metal to the medium band gap semiconductor. The doping of BN in graphene makes its band gap open and becomes a medium band gap semiconductor. When it is subjected to a torsional effect, it is found to have a weak influence on its band gap. In other words, the doping of BN makes the changes of the band gap of graphene no longer sensitive to torsional deformation. Optical properties show that the doping of BN leads to a significant decrease in the light absorption coefficient and reflectivity of the graphene at the characteristic peak and that of BN-doped graphene system is also weakened by torsional deformation at the characteristic peak. In the absorption spectrum, the absorption peaks of the doping system of the torsion angle of 2-20∘ are redshifted compared with that of the BN-doped system (the torsion angle is 0∘). In the reflection spectrum, the two reflection peaks are all redshifted relative to that of the BN-doped system (the torsion angle is 0∘) and when the torsion angle exceeds 12∘, the size relationship between the two peaks is interchanged. The results of this paper are of guiding significance for the study of graphene-based nanotube devices in terms of deformation.

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

DOE PAGES

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas; ...

2017-07-13

Tin and lead iodide perovskite semiconductors of the composition AMX 3, where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX 6 octahedra or by simply contracting the lattice isotropically. The former effect tendsmore » to raise the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. In conclusion, the mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.« less

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas

Tin and lead iodide perovskite semiconductors of the composition AMX 3, where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX 6 octahedra or by simply contracting the lattice isotropically. The former effect tendsmore » to raise the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. In conclusion, the mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.« less

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics.

PubMed

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas; Conings, Bert; Babayigit, Aslihan; Boyen, Hans-Gerd; Toney, Michael F; McGehee, Michael D

2017-08-16

Tin and lead iodide perovskite semiconductors of the composition AMX 3 , where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX 6 octahedra or by simply contracting the lattice isotropically. The former effect tends to raise the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. The mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.

Strong spin-lattice coupling in CrSiTe 3

DOE PAGES

Casto, L. D.; Clune, A. J.; Yokosuk, M. O.; ...

2015-03-19

CrSiTe 3 has attracted recent interest as a candidate single-layer ferromagnetic semiconductor, but relatively little is known about the bulk properties of this material. Here, we report single-crystal X-ray diffraction, magnetic properties, thermal conductivity, vibrational, and optical spectroscopies and compare our findings with complementary electronic structure and lattice dynamics principles calculations. The high temperature paramagnetic phase is characterized by strong spin-lattice interactions that give rise to glassy behavior, negative thermal expansion, and an optical response that reveals that CrSiTe 3 is an indirect gap semiconductor with indirect and direct band gaps at 0.4 and 1.2 eV, respectively. Measurements of themore » phonons across the 33 K ferromagnetic transition provide additional evidence for strong coupling between the magnetic and lattice degrees of freedom. In conclusion, the Si-Te stretching and Te displacement modes are sensitive to the magnetic ordering transition, a finding that we discuss in terms of the superexchange mechanism. Lastly, spin-lattice coupling constants are also extracted.« less

Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides

NASA Astrophysics Data System (ADS)

Rosenow, Phil; Bannow, Lars C.; Fischer, Eric W.; Stolz, Wolfgang; Volz, Kerstin; Koch, Stephan W.; Tonner, Ralf

2018-02-01

While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches. The origin of the computational problems is the strong distortion exerted by the N atoms on most host materials. Here, these issues are resolved by combining density functional theory calculations based on the meta-GGA functional presented by Tran and Blaha (TB09) with a supercell approach for the dilute nitride Ga(NAs). Exploring the requirements posed to supercells, it is shown that the distortion field of a single N atom must be allowed to decrease so far that it does not overlap with its periodic images. This also prevents spurious electronic interactions between translational symmetric atoms, allowing us to compute band gaps in very good agreement with experimentally derived reference values. In addition to existing approaches, these results offer a promising ab initio avenue to the electronic structure of dilute nitride semiconductor compounds.

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

DOE PAGES

Seo, Hosung; Govoni, Marco; Galli, Giulia

2016-02-15

Spin defects in wide-band gap semiconductors are promising systems for the realization of quantum bits, or qubits, in solid-state environments. To date, defect qubits have only been realized in materials with strong covalent bonds. Here, we introduce a strain-driven scheme to rationally design defect spins in functional ionic crystals, which may operate as potential qubits. In particular, using a combination of state-of-the-art ab-initio calculations based on hybrid density functional and many-body perturbation theory, we predicted that the negatively charged nitrogen vacancy center in piezoelectric aluminum nitride exhibits spin-triplet ground states under realistic uni- and bi-axial strain conditions; such states maymore » be harnessed for the realization of qubits. As a result, the strain-driven strategy adopted here can be readily extended to a wide range of point defects in other wide-band gap semiconductors, paving the way to controlling the spin properties of defects in ionic systems for potential spintronic technologies.« less

Nano sulfide and oxide semiconductors as promising materials for studies by positron annihilation

NASA Astrophysics Data System (ADS)

Nambissan, P. M. G.

2013-06-01

A number of wide band gap sulfide and oxide semiconducting nanomaterial systems were investigated using the experimental techniques of positron lifetime and coincidence Doppler broadening measurements. The results indicated several features of the nanomaterial systems, which were found strongly related to the presence of vacancy-type defects and their clusters. Quantum confinement effects were displayed in these studies as remarkable changes in the positron lifetimes and the lineshape parameters around the same grain sizes below which characteristic blue shifts were observed in the optical absorption spectra. Considerable enhancement in the band gap and significant rise of the positron lifetimes were found occurring when the particle sizes were reduced to very low sizes. The results of doping or substitutions by other cations in semiconductor nanosystems were also interesting. Variously heat-treated TiO2 nanoparticles were studied recently and change of positron annihilation parameters across the anatase to rutile structural transition are carefully analyzed. Preliminary results of positron annihilation studies on Eu-doped CeO nanoparticles are also presented.

Hybridization gap in the semiconducting compound SrIr 4In 2Ge 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Calta, Nicholas P.; Im, Jino; Fang, Lei

Here, large single crystals of SrIr 4In 2Ge 4 were synthesized using the In flux method. This compound is a hybridization gap semiconductor with an experimental optical band gap of E g = 0.25(3) eV. It crystallizes in the tetragonal EuIr 4In 2Ge 4 structure type with space group 1more » $$\\overline{4}$$2m and unit cell parameters a = 6.9004(5) Å and c = 8.7120(9) Å. The electronic structure is very similar to both EuIr 4In 2Ge 4 and the parent structure Ca 3Ir 4Ge 4, suggesting that these compounds comprise a new family of hybridization gap materials that exhibit indirect gap, semiconducting behavior at a valence electron count of 60 per formula unit, similar to the Heusler alloys.« less

Hybridization gap in the semiconducting compound SrIr 4In 2Ge 4

DOE PAGES

Calta, Nicholas P.; Im, Jino; Fang, Lei; ...

2016-11-18

Here, large single crystals of SrIr 4In 2Ge 4 were synthesized using the In flux method. This compound is a hybridization gap semiconductor with an experimental optical band gap of E g = 0.25(3) eV. It crystallizes in the tetragonal EuIr 4In 2Ge 4 structure type with space group 1more » $$\\overline{4}$$2m and unit cell parameters a = 6.9004(5) Å and c = 8.7120(9) Å. The electronic structure is very similar to both EuIr 4In 2Ge 4 and the parent structure Ca 3Ir 4Ge 4, suggesting that these compounds comprise a new family of hybridization gap materials that exhibit indirect gap, semiconducting behavior at a valence electron count of 60 per formula unit, similar to the Heusler alloys.« less

Diverse carrier mobility of monolayer BNC_x: A combined density functional theory and Boltzmann transport theory study.

PubMed

Wu, Tao; Deng, Kaiming; Deng, Wei-Qiao; Lu, Ruifeng

2017-09-19

BNCX monolayer as a kind of two-dimensional material has numerous chemical atomic ratios and arrangements with different electronic structures. Via calculations on the basis of density functional theory and Boltzmann transport theory under deformation potential approximation, the band structures and carrier mobilities of BNCX (x=1,2,3,4) nanosheets are systematically investigated. The calculated results show that BNC2-1 is a material with very small band gap (0.02 eV) among all the structures while other BNCX monolayers are semiconductors with band gap ranging from 0.51 to 1.32 eV. The carrier mobility of BNCX varies considerably from tens to millions of cm2 V-1 s-1. For BNC2-1, the hole mobility and electron mobility along both x and y directions can reach 105 orders of magnitude, which is similar to the carrier mobility of graphene. Besides, all studied BNCX monolayers obviously have anisotropic hole mobility and electron mobility. In particular, for semiconductor BNC4, its hole mobility along y direction and electron mobility along x direction unexpectedly reach 106 orders of magnitude, even higher than that of graphene. Our findings suggest that BNCX layered materials with proper ratio and arrangement of carbon atoms will possess desirable charge transport properties, exhibiting potential applications in nanoelectronic devices. © 2017 IOP Publishing Ltd.

Implications of the Differential Toxicological Effects of III-V Ionic and Particulate Materials for Hazard Assessment of Semiconductor Slurries.

PubMed

Jiang, Wen; Lin, Sijie; Chang, Chong Hyun; Ji, Zhaoxia; Sun, Bingbing; Wang, Xiang; Li, Ruibin; Pon, Nanetta; Xia, Tian; Nel, André E

2015-12-22

Because of tunable band gaps, high carrier mobility, and low-energy consumption rates, III-V materials are attractive for use in semiconductor wafers. However, these wafers require chemical mechanical planarization (CMP) for polishing, which leads to the generation of large quantities of hazardous waste including particulate and ionic III-V debris. Although the toxic effects of micron-sized III-V materials have been studied in vivo, no comprehensive assessment has been undertaken to elucidate the hazardous effects of submicron particulates and released III-V ionic components. Since III-V materials may contribute disproportionately to the hazard of CMP slurries, we obtained GaP, InP, GaAs, and InAs as micron- (0.2-3 μm) and nanoscale (<100 nm) particles for comparative studies of their cytotoxic potential in macrophage (THP-1) and lung epithelial (BEAS-2B) cell lines. We found that nanosized III-V arsenides, including GaAs and InAs, could induce significantly more cytotoxicity over a 24-72 h observation period. In contrast, GaP and InP particulates of all sizes as well as ionic GaCl3 and InCl3 were substantially less hazardous. The principal mechanism of III-V arsenide nanoparticle toxicity is dissolution and shedding of toxic As(III) and, to a lesser extent, As(V) ions. GaAs dissolves in the cell culture medium as well as in acidifying intracellular compartments, while InAs dissolves (more slowly) inside cells. Chelation of released As by 2,3-dimercapto-1-propanesulfonic acid interfered in GaAs toxicity. Collectively, these results demonstrate that III-V arsenides, GaAs and InAs nanoparticles, contribute in a major way to the toxicity of III-V materials that could appear in slurries. This finding is of importance for considering how to deal with the hazard potential of CMP slurries.

Ternary semiconductors NiZrSn and CoZrBi with half-Heusler structure: A first-principles study

NASA Astrophysics Data System (ADS)

Fiedler, Gregor; Kratzer, Peter

2016-08-01

The ternary semiconductors NiZrSn and CoZrBi with C 1b crystal structure are introduced by calculating their basic structural, electronic, and phononic properties using density functional theory. Both the gradient-corrected PBE functional and the hybrid functional HSE06 are employed. While NiZrSn is found to be a small-band-gap semiconductor (Eg=0.46 eV in PBE and 0.60 eV in HSE06), CoZrBi has a band gap of 1.01 eV in PBE (1.34 eV in HSE06). Moreover, effective masses and deformation potentials are reported. In both materials A B C , the intrinsic point defects introduced by species A (Ni or Co) are calculated. The Co-induced defects in CoZrBi are found to have a higher formation energy compared to Ni-induced defects in NiZrSn. The interstitial Ni atom (Nii) as well as the VNiNii complex introduce defect states in the band gap, whereas the Ni vacancy (VNi) only reduces the size of the band gap. While Nii is electrically active and may act as a donor, the other two types of defects may compensate extrinsic doping. In CoZrBi, only the VCoCoi complex introduces a defect state in the band gap. Motivated by the reported use of NiZrSn for thermoelectric applications, the Seebeck coefficient of both materials, both in the p -type and the n -type regimes, is calculated. We find that CoZrBi displays a rather large thermopower of up to 500 μ V /K when p doped, whereas NiZrSn possesses its maximum thermopower in the n -type regime. The reported difficulties in achieving p -type doping in NiZrSn could be rationalized by the unintended formation of Nii2 + in conjunction with extrinsic acceptors, resulting in their compensation. Moreover, it is found that all types of defects considered, when present in concentrations as large as 3%, tend to reduce the thermopower compared to ideal bulk crystals at T =600 K. For NiZrSn, the calculated thermodynamic data suggest that additional Ni impurities could be removed by annealing, leading to precipitation of a metallic Ni2ZrSn phase.

Green, stable and earth abundant ionic PV absorbers based on chalcogenide perovskite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeng, Hao

Searching for inexpensive, environment-friendly, and air-stable absorber materials for thin film solar cells has become a key thrust of PV research. Supported by this one-year award, the UB-RPI team aims to develop a novel class of semiconductors — chalcogenide perovskites. Sharing some similarities to the widely researched halide perovskites, and unlike most conventional semiconductors, the chalcogenide perovskites are strongly ionic. Such characteristics is expected to provide intrinsic defect properties favorable for charge transport in PV absorbers. In this one-year project, we confirmed structural stability of the BaZrS3 material through high pressure Raman studies. We find no evidence that the perovskitemore » structure of BaZrS3 undergoes any phase changes under hydrostatic pressure to at least 8.9 GPa. Our results indicate the robust structural stability of BaZrS3, and suggest cation alloying as a viable approach for band-gap engineering for photovoltaic and other applications. We also achieved reduced band gap to 1.45 eV by Ti-alloying of BaZrS3, which is close to the optimal value for a single junction solar cell. We further synthesized BaZrS3 thin films with desired crystal structure and band gap. The optical absorption is high as expected. The carrier mobility is moderate. The high processing temperature limits its ability for device integration. We are working on deposition of chalcogenide perovskite thin films using molecular beam epitaxy.« less

Open framework metal chalcogenides as efficient photocatalysts for reduction of CO2 into renewable hydrocarbon fuel.

PubMed

Sasan, Koroush; Lin, Qipu; Mao, Chengyu; Feng, Pingyun

2016-06-07

Open framework metal chalcogenides are a family of porous semiconducting materials with diverse chemical compositions. Here we show that these materials containing covalent three-dimensional superlattices of nanosized supertetrahedral clusters can function as efficient photocatalysts for the reduction of CO2 to CH4. Unlike dense semiconductors, metal cations are successfully incorporated into the channels of the porous semiconducting materials to further tune the physical properties of the materials such as electrical conductivity and band gaps. In terms of the photocatalytic properties, the metal-incorporated porous chalcogenides demonstrated enhanced solar energy absorption and higher electrical conductivity and improved photocatalytic activity.

Quantum dot behavior in transition metal dichalcogenides nanostructures

NASA Astrophysics Data System (ADS)

Luo, Gang; Zhang, Zhuo-Zhi; Li, Hai-Ou; Song, Xiang-Xiang; Deng, Guang-Wei; Cao, Gang; Xiao, Ming; Guo, Guo-Ping

2017-08-01

Recently, transition metal dichalcogenides (TMDCs) semiconductors have been utilized for investigating quantum phenomena because of their unique band structures and novel electronic properties. In a quantum dot (QD), electrons are confined in all lateral dimensions, offering the possibility for detailed investigation and controlled manipulation of individual quantum systems. Beyond the definition of graphene QDs by opening an energy gap in nanoconstrictions, with the presence of a bandgap, gate-defined QDs can be achieved on TMDCs semiconductors. In this paper, we review the confinement and transport of QDs in TMDCs nanostructures. The fabrication techniques for demonstrating two-dimensional (2D) materials nanostructures such as field-effect transistors and QDs, mainly based on e-beam lithography and transfer assembly techniques are discussed. Subsequently, we focus on electron transport through TMDCs nanostructures and QDs. With steady improvement in nanoscale materials characterization and using graphene as a springboard, 2D materials offer a platform that allows creation of heterostructure QDs integrated with a variety of crystals, each of which has entirely unique physical properties.

Silicon Nitride for Direct Water-Splitting and Corrosion Mitigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Head, J.; Turner, J.A.

2006-01-01

Todays fossil fuels are becoming harder to obtain, creating pollution problems, and posing hazards to people’s health. One alternative to fossil fuels is hydrogen, capable of serving as a clean and efficient energy carrier. Certain semiconductors are able to harness the energy of photons and direct it into water electrolysis in a process known as photoelectrochemical water splitting. Triple junction devices integrate three semiconductors of different band gaps resulting in a monolithic material that absorbs over a broader spectrum. Amorphous silicon (a-Si) is one such material that, when stacked in tandem, possesses water-splitting capabilities. Even though a-Si is capable ofmore » splitting water, it is an unstable material in solution and therefore requires a coating to protect the surface from corrosion. A stable, transparent material that has the potential for corrosion protection is silicon nitride. In this study, silicon nitride thin films were grown using DC magnetron sputtering with varying amounts of argon and nitrogen added to the system. X-ray diffraction indicated amorphous silicon nitride films. Current as a function of potential was determined from cyclic voltammetry measurements. Mott-Schottky analysis showed n-type behavior with absorption and transmission measurements indicated variation in flatband potentials. Variation in band gap values ranging from 1.90 to 4.0 eV. Corrosion measurements reveal that the silicon nitride samples exhibit both p-type and n-type behavior. Photocurrent over a range of potentials was greater in samples that were submerged in acidic electrolyte. Silicon nitride shows good stability in acidic, neutral, and basic solutions, indicative of a good material for corrosion mitigation.« less

Lack of quantum confinement in Ga2O3 nanolayers

NASA Astrophysics Data System (ADS)

Peelaers, Hartwin; Van de Walle, Chris G.

2017-08-01

β -Ga2Ox3 is a wide-band-gap semiconductor with promising applications in transparent electronics and in power devices. β -Ga2O3 has monoclinic crystal symmetry and does not display a layered structured characteristic of 2D materials in the bulk; nevertheless, monolayer-thin Ga2O3 layers can be created. We used first-principles techniques to investigate the structural and electronic properties of these nanolayers. Surprisingly, freestanding films do not exhibit any signs of quantum confinement and exhibit the same electronic structure as bulk material. A detailed examination reveals that this can be attributed to the presence of states that are strongly confined near the surface. When the Ga2O3 layers are embedded in a wider band-gap material such as Al2O3 , the expected effects of quantum confinement can be observed. The effective mass of electrons in all the nanolayers is small, indicating promising device applications.

Correlation of Photocatalytic Activity with Band Structure of Low-dimensional Semiconductor Nanostructures

NASA Astrophysics Data System (ADS)

Meng, Fanke

Photocatalytic hydrogen generation by water splitting is a promising technique to produce clean and renewable solar fuel. The development of effective semiconductor photocatalysts to obtain efficient photocatalytic activity is the key objective. However, two critical reasons prevent wide applications of semiconductor photocatalysts: low light usage efficiency and high rates of charge recombination. In this dissertation, several low-dimensional semiconductors were synthesized with hydrothermal, hydrolysis, and chemical impregnation methods. The band structures of the low-dimensional semiconductor materials were engineered to overcome the above mentioned two shortcomings. In addition, the correlation between the photocatalytic activity of the low-dimensional semiconductor materials and their band structures were studied. First, we studied the effect of oxygen vacancies on the photocatalytic activity of one-dimensional anatase TiO2 nanobelts. Given that the oxygen vacancy plays a significant role in band structure and photocatalytic performance of semiconductors, oxygen vacancies were introduced into the anatase TiO2 nanobelts during reduction in H2 at high temperature. The oxygen vacancies of the TiO2 nanobelts boosted visible-light-responsive photocatalytic activity but weakened ultraviolet-light-responsive photocatalytic activity. As oxygen vacancies are commonly introduced by dopants, these results give insight into why doping is not always beneficial to the overall photocatalytic performance despite increases in absorption. Second, we improved the photocatalytic performance of two-dimensional lanthanum titanate (La2Ti2 O7) nanosheets, which are widely studied as an efficient photocatalyst due to the unique layered crystal structure. Nitrogen was doped into the La2Ti2O7 nanosheets and then Pt nanoparticles were loaded onto the La2Ti2O7 nanosheets. Doping nitrogen narrowed the band gap of the La2Ti 2O7 nanosheets by introducing a continuum of states by the valence band edge, unlike the mid-gap states introduced by oxygen vacancies, leading to an improvement in visible and UV photocatalysis. The Pt nanoparticles both enhanced separation of charge carriers and acted as reaction sites for hydrogen evolution. The photocatalytic hydrogen generation rate of the La 2Ti2O7 nanosheets was increased to ˜21 muM g-1 hr-1 from zero in visible light by nitrogen doping and Pt loading, showing the importance of the positioning of dopant energy levels within the band gap. Third, a hematite/reduced graphene oxide (alpha-Fe2 2O3/rGO) nanocomposite was synthesized by a hydrolysis method. The photocatalytic oxygen evolution rate of the hematite was increased from 387 to 752 muM g-1 hr-1 by incorporating rGO. Photoelectrochemical measurements showed that coupling the hematite nanoparticles with the rGO can greatly increase the photocurrent and reduce the charge recombination rate, overcoming the poor charge recombination characteristics of hematite and allowing its small band gap to be taken advantage of. Fourth, a Au/La 2Ti2O7/rGO heterostructure was synthesized to further enhance the photocatalytic hydrogen generation rate of the La 2Ti2O7 nanosheets. The enhanced performance of photocatalytic water splitting was due to plasmonic energy transfer, which resulted from the plasmonic Au nanoparticles on the La2Ti 2O7 nanosheets. This heterostructure showed doping, charge extraction, and plasmonics work synergistically. Fifth, nanoscale p-n junctions on the rGO were formed by depositing the p-type MoS 2 nanoplatelets onto the n-type nitrogen-doped rGO. The p-MoS2/n-rGO heterostructure had significant photocatalytic hydrogen generation activity under solar light irradiation. The enhanced charge generation and suppressed charge recombination due to the p-n junctions led to enhance solar hydrogen generation reaction while allowing replacement of the expensive Pt nanoparticles with an eco-friendly alternative. The research results in this dissertation are contributed to a better understanding of the relationship between the band structure tuning and photocatalytic activity of low-dimensional semiconductor nanostructures. The results lay out guidelines for the enhancement of large band gap semiconductors with poor solar utilization and small band gap semiconductors with poor charge recombination characteristics alike. Additionally, it is shown that the rare earth co-catalyst can be replaced with an earth friendly alternative, leading to a further increase in performance. The findings of this thesis can be used to guide photocatalyst selection and optimization for solar to hydrogen conversion.

Nanoscale On-Silico Electron Transport via Ferritins.

PubMed

Bera, Sudipta; Kolay, Jayeeta; Banerjee, Siddhartha; Mukhopadhyay, Rupa

2017-02-28

Silicon is a solid-state semiconducting material that has long been recognized as a technologically useful one, especially in electronics industry. However, its application in the next-generation metalloprotein-based electronics approaches has been limited. In this work, the applicability of silicon as a solid support for anchoring the iron-storage protein ferritin, which has a semiconducting iron nanocore, and probing electron transport via the ferritin molecules trapped between silicon substrate and a conductive scanning probe has been investigated. Ferritin protein is an attractive bioelectronic material because its size (X-ray crystallographic diameter ∼12 nm) should allow it to fit well in the larger tunnel gaps (>5 nm), fabrication of which is relatively more established, than the smaller ones. The electron transport events occurring through the ferritin molecules that are covalently anchored onto the MPTMS-modified silicon surface could be detected at the molecular level by current-sensing atomic force spectroscopy (CSAFS). Importantly, the distinct electronic signatures of the metal types (i.e., Fe, Mn, Ni, and Au) within the ferritin nanocore could be distinguished from each other using the transport band gap analyses. The CSAFS measurements on holoferritin, apoferritin, and the metal core reconstituted ferritins reveal that some of these ferritins behave like n-type semiconductors, while the others behave as p-type semiconductors. The band gaps for the different ferritins are found to be within 0.8 to 2.6 eV, a range that is valid for the standard semiconductor technology (e.g., diodes based on p-n junction). The present work indicates effective on-silico integration of the ferritin protein, as it remains functionally viable after silicon binding and its electron transport activities can be detected. Potential use of the ferritin-silicon nanohybrids may therefore be envisaged in applications other than bioelectronics, too, as ferritin is a versatile nanocore-containing biomaterial (for storage/transport of metals and drugs) and silicon can be a versatile nanoscale solid support (for its biocompatible nature).

Two-dimensional semiconducting gold

NASA Astrophysics Data System (ADS)

Liu, Ning; Jin, Shifeng; Guo, Liwei; Wang, Gang; Shao, Hezhu; Chen, Liang; Chen, Xiaolong

2017-04-01

We show that two-dimensional (2D) honeycomb gold (HG) could be thermodynamic and lattice dynamic stable owing in part to the relativistic effect and electronic configuration. HG exhibits a covalent characteristic in its bonding and is a semiconductor with an energy gap of 0.1 eV at the Brillouin zone K point caused by strong spin-orbit coupling. The gap can be further widened to about 0.3 eV if HG is tailored into nanoribbons with the armchair type of edges. In contrast, 2D close-packed gold (CPG) is metallic with a small effective mass. Both HG and CPG are more transparent to visible light than graphene. They are expected to outperform graphene as a semiconducting material in an electronic logic device and as a transparent conducting material in fabricating a display device, respectively.

Wave propagation in ordered, disordered, and nonlinear photonic band gap materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lidorikis, Elefterios

Photonic band gap materials are artificial dielectric structures that give the promise of molding and controlling the flow of optical light the same way semiconductors mold and control the electric current flow. In this dissertation the author studied two areas of photonic band gap materials. The first area is focused on the properties of one-dimensional PBG materials doped with Kerr-type nonlinear material, while, the second area is focused on the mechanisms responsible for the gap formation as well as other properties of two-dimensional PBG materials. He first studied, in Chapter 2, the general adequacy of an approximate structure model inmore » which the nonlinearity is assumed to be concentrated in equally-spaced very thin layers, or 6-functions, while the rest of the space is linear. This model had been used before, but its range of validity and the physical reasons for its limitations were not quite clear yet. He performed an extensive examination of many aspects of the model's nonlinear response and comparison against more realistic models with finite-width nonlinear layers, and found that the d-function model is quite adequate, capturing the essential features in the transmission characteristics. The author found one exception, coming from the deficiency of processing a rigid bottom band edge, i.e. the upper edge of the gaps is always independent of the refraction index contrast. This causes the model to miss-predict that there are no soliton solutions for a positive Kerr-coefficient, something known to be untrue.« less

Electronic structure of the dilute magnetic semiconductor G a1 -xM nxP from hard x-ray photoelectron spectroscopy and angle-resolved photoemission

NASA Astrophysics Data System (ADS)

Keqi, A.; Gehlmann, M.; Conti, G.; Nemšák, S.; Rattanachata, A.; Minár, J.; Plucinski, L.; Rault, J. E.; Rueff, J. P.; Scarpulla, M.; Hategan, M.; Pálsson, G. K.; Conlon, C.; Eiteneer, D.; Saw, A. Y.; Gray, A. X.; Kobayashi, K.; Ueda, S.; Dubon, O. D.; Schneider, C. M.; Fadley, C. S.

2018-04-01

We have investigated the electronic structure of the dilute magnetic semiconductor (DMS) G a0.98M n0.02P and compared it to that of an undoped GaP reference sample, using hard x-ray photoelectron spectroscopy (HXPS) and hard x-ray angle-resolved photoemission spectroscopy (HARPES) at energies of about 3 keV. We present experimental data, as well as theoretical calculations, to understand the role of the Mn dopant in the emergence of ferromagnetism in this material. Both core-level spectra and angle-resolved or angle-integrated valence spectra are discussed. In particular, the HARPES experimental data are compared to free-electron final-state model calculations and to more accurate one-step photoemission theory. The experimental results show differences between G a0.98M n0.02P and GaP in both angle-resolved and angle-integrated valence spectra. The G a0.98M n0.02P bands are broadened due to the presence of Mn impurities that disturb the long-range translational order of the host GaP crystal. Mn-induced changes of the electronic structure are observed over the entire valence band range, including the presence of a distinct impurity band close to the valence-band maximum of the DMS. These experimental results are in good agreement with the one-step photoemission calculations and a prior HARPES study of G a0.97M n0.03As and GaAs [Gray et al., Nat. Mater. 11, 957 (2012), 10.1038/nmat3450], demonstrating the strong similarity between these two materials. The Mn 2 p and 3 s core-level spectra also reveal an essentially identical state in doping both GaAs and GaP.

Asphaltenes as new objects for nanoelectronics

NASA Astrophysics Data System (ADS)

Dolomatov, M. Yu; Petrov, A. M.; Bakhtizin, R. Z.; Dolomatova, M. M.; Khairudinov, I. R.; Shutkova, S. A.; Kovaleva, E. A.; Paymurzina, N. Kh

2017-05-01

Abstract. Modern carbon nanomaterials (carbon nanotubes, graphenes, fullerenes, polycyclic molecules) are products of rather complicated technologies. Therefore development of new not expensive materials on the basis of natural substances, in particular high-molecular compounds of oil - asphaltenes, is actual for nanoelectronics. Asphaltenes are complex materials that are found in crude oil, bitumen and high-boiling hydrocarbons distillates. Usually asphaltenes are composed mainly of polyaromatic carbon with a small amount of vanadium and nickel, which are in porphyrin structures. Molecules of asphaltenes may contain 5-10-member benzene and naphthenic rings in their structure and also have paramagnetic centers. A variety of techniques: electronic phenomenological spectroscopy (EPS), atomic force microscopy (AFM) and quantum chemistry calculations were used to define the structure of oil asphaltenes. It was supposed that asphaltene fraction is a strong donor (ionization potential 4.10-6.70 eV) and an acceptor (electron affinity 1.80-2.50 eV). The structures of asphaltenes fragments were calculated by RHF-6-31G** methods. AFM images of asphaltenes obtained from crude oil showed the presence of structure fragments ranged from 3 to 10 nm, disposed to strong intermolecular interactions. We used doped compounds for formation of wide band gap amorphous semiconductors from a concentrates of asphaltens. Changes of conductivity in dispersed petroleum systems (DPS) were studied during a pyrolysis at 500 K. The numerous experiments defined of conductivity testify about phase transitions dielectric - semiconductor in DPS for range of 360 - 400 K. The main conclusion is paramagnetic phase of asphaltenes is organic amorphous wide band gap semiconductor. Besides this substance can be consider as an organic spin glasses.

Synthesis and characterization of cadmium sulphide thin films prepared by spin coating

NASA Astrophysics Data System (ADS)

Chodavadiya, Nisarg; Chapanari, Amisha; Zinzala, Jignesh; Ray, Jaymin; Pandya, Samir

2018-05-01

An II-VI group semiconductor is Wide band gap materials and has been widely studied due to their fundamental optical, structural, and electrical properties. Cadmium sulphide (CdS) is one of the most emerged materials in II-VI group. It has many applications such as buffer later in photovoltaic cell, multilayer light emitting diodes, optical filters, thin film field effect transistors, gas sensors, light detectors etc. It is fundamentally an n-type material with an optical band gap of 2.4 eV. Owing to these properties we had studied CdS thin films synthesis and characterized by Raman, Ultraviolet - Visible spectroscopy (UV-VIS) and Hot probe method. CdS thin films were prepared by spin coating of the Cadmium-thiourea precursor solution. Visual inspection after 20 minute thermolysis time the films were looks uniform and shiny pale yellow in color. Raman confirms the A1 vibration of pure CdS. UV-VIS gives the band gap about 2.52 eV, which confirms the formation of nanocrystalline form of CdS. Finally, hot probe signifies the n-type conductivity of the CdS film.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

Electrical characterization of organic thin film transistors and alternative device architectures

NASA Astrophysics Data System (ADS)

Newman, Christopher R.

In the last 10--15 years, organic semiconductors have evolved from experimental curiosities into viable alternatives for practical applications involving large-area and low-cost electronics such as display backplanes, electronic paper, radio frequency identification (RFID) tags, and solar cells. Many of the initially-stated goals in this field have been achieved; organic semconductors have demonstrated performance comparable to or greater than amorphous silicon (a-Si), the entrenched technology for most of the applications listed above. At present, the major obstacles remaining to commercialization of devices based on organic semiconductors involve material stability, processing considerations and optimization of the other device components (e.g. metal contacts and dielectric materials). Despite these technical achievements, significant gaps remain in our understanding of the underlying transport physics in these devices. This thesis summarizes experiments performed on organic field-effect transistors (OFETs) in an attempt to address some of these knowledge gaps. The FET, in addition to being a very useful device for practical applications (such as the driving elements in pixel backplanes), is also a very flexible architecture from an experimental standpoint. The presence of a capacitively-coupled gate electrode allows the investigation of transport physics as a function of carrier concentration. For devices in which non-idealities (i.e. carrier traps) largely dictate the observed characteristics, this is a very useful feature. Although practical OFETs are fabricated as conventional single-gate structures on an organic thin film (OTFTs), more exotic structures can often provide insights that standard OTFTs cannot. Specifically, single-crystal OFETs allow the investigation of carrier transport in the absence of grain boundaries, and double-gated OTFTs facilitate the investigation and comparison of properties across two discrete interfaces. One of the remaining challenges in terms of achieving stability inorganic semiconductors involves understanding, and hopefully minimizing, the bias stress effect of operating OTFTs. Largely ignored during the years in which research groups sought to optimize the standard device metrics of field-effect mobility, current on/off ratio, and threshold voltage, operational stability is emerging as a dominant consideration in these materials. Experiments performed with the goal of quantifying and understanding the bias-stress effect in organic semiconductors are described at the end of this thesis.

Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet.

PubMed

Warren, Joshua A; Riddle, Matthew E; Graziano, Diane J; Das, Sujit; Upadhyayula, Venkata K K; Masanet, Eric; Cresko, Joe

2015-09-01

Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of silicon carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015-2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2-20 billion GJ depending on market adoption dynamics.

Enhanced thermoelectric performance in the Rashba semiconductor BiTeI through band gap engineering.

PubMed

Wu, Lihua; Yang, Jiong; Zhang, Tiansong; Wang, Shanyu; Wei, Ping; Zhang, Wenqing; Chen, Lidong; Yang, Jihui

2016-03-02

Rashba semiconductors are of great interest in spintronics, superconducting electronics and thermoelectrics. Bulk BiTeI is a new Rashba system with a giant spin-split band structure. 2D-like thermoelectric response has been found in BiTeI. However, as optimizing the carrier concentration, the bipolar effect occurs at elevated temperature and deteriorates the thermoelectric performance of BiTeI. In this paper, band gap engineering in Rashba semiconductor BiTeI through Br-substitution successfully reduces the bipolar effect and improves the thermoelectric properties. By utilizing the optical absorption and Burstein-Moss-effect analysis, we find that the band gap in Rashba semiconductor BiTeI increases upon bromine substitution, which is consistent with theoretical predictions. Bipolar transport is mitigated due to the larger band gap, as the thermally-activated minority carriers diminish. Consequently, the Seebeck coefficient keeps increasing with a corresponding rise in temperature, and thermoelectric performance can thus be enhanced with a ZT  =  0.5 at 570 K for BiTeI0.88Br0.12.

First-Principles Study of Impurities in TlBr

DOE Office of Scientific and Technical Information (OSTI.GOV)

Du, Mao-Hua

2012-01-01

TlBr is a promising semiconductor material for room-temperature radiation detection. Material purification has been the driver for the recent improvement in the TlBr detector performance, mainly reflected by the significant increase in the carrier mobility-lifetime product. This suggests that impurities have significant impact on the carrier transport in TlBr. In this paper, first-principles calculations are used to study the properties of a number of commonly observed impurities in TlBr. The impurity-induced gap states are presented and their effects on the carrier trapping are discussed.

First-principles study of impurities in TlBr

NASA Astrophysics Data System (ADS)

Du, Mao-Hua

2012-04-01

TlBr is a promising semiconductor material for room-temperature radiation detection. Material purification has been the driver for the recent improvement in the TlBr detector performance, mainly reflected by the significant increase in the carrier mobility-lifetime product. This suggests that impurities have significant impact on the carrier transport in TlBr. In this paper, first-principles calculations are used to study the properties of a number of commonly observed impurities in TlBr. The impurity-induced gap states are presented and their effects on the carrier trapping are discussed.

Bulk β-Te to few layered β-tellurenes: indirect to direct band-Gap transitions showing semiconducting property

NASA Astrophysics Data System (ADS)

Wu, Bozhao; Liu, Xinghui; Yin, Jiuren; Lee, Hyoyoung

2017-09-01

Herein we report a prediction of a highly kinetic stable layered structure of tellurium (namely, bulk β-Te), which is similar to these layered bulk materials such as graphite, black phosphorus, and gray arsenic. Bulk β-Te turns out to be a semiconductor that has a band gap of 0.325 eV (HSE06: 0.605 eV), based on first-principles calculations. Moreover, the single-layer form of the bulk β-Te, called β-tellurene, is predicted to have a high stability. When the bulk β-Te is thinned to one atomic layer, an indirect semiconductor of band gap is changed to 1.265 eV (HSE06: 1.932 eV) with a very high kinetic stability. Interestingly, an increase of the number of the β-tellurene layers from one to three is accompanied by a shift from an indirect to direct band gap. Furthermore, the effective carrier masses, the optical properties and phonon modes of few-layer β-tellurenes are characterized. Few-layer β-tellurenes strongly absorb the ultraviolet and blue-violet visible lights. The dramatic changes in the electronic structure and excellent photo absorptivities are expected to pave the way for high speed ultrathin transistors, as well as optoelectronic devices working in the UV or blue-green visible regions.

High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites.

PubMed

Sutter-Fella, Carolin M; Li, Yanbo; Amani, Matin; Ager, Joel W; Toma, Francesca M; Yablonovitch, Eli; Sharp, Ian D; Javey, Ali

2016-01-13

Hybrid organic-inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low-cost solution processability. Here, we present a two-step low-pressure vapor-assisted solution process to grow high quality homogeneous CH3NH3PbI3-xBrx perovskite films over the full band gap range of 1.6-2.3 eV. Photoluminescence light-in versus light-out characterization techniques are used to provide new insights into the optoelectronic properties of Br-containing hybrid organic-inorganic perovskites as a function of optical carrier injection by employing pump-powers over a 6 orders of magnitude dynamic range. The internal luminescence quantum yield of wide band gap perovskites reaches impressive values up to 30%. This high quantum yield translates into substantial quasi-Fermi level splitting and high "luminescence or optically implied" open-circuit voltage. Most importantly, both attributes, high internal quantum yield and high optically implied open-circuit voltage, are demonstrated over the entire band gap range (1.6 eV ≤ Eg ≤ 2.3 eV). These results establish the versatility of Br-containing perovskite semiconductors for a variety of applications and especially for the use as high-quality top cell in tandem photovoltaic devices in combination with industry dominant Si bottom cells.

Multi-material optoelectronic fiber devices

NASA Astrophysics Data System (ADS)

Sorin, F.; Yan, Wei; Volpi, Marco; Page, Alexis G.; Nguyen Dang, Tung; Qu, Y.

2017-05-01

The recent ability to integrate materials with different optical and optoelectronic properties in prescribed architectures within flexible fibers is enabling novel opportunities for advanced optical probes, functional surfaces and smart textiles. In particular, the thermal drawing process has known a series of breakthroughs in recent years that have expanded the range of materials and architectures that can be engineered within uniform fibers. Of particular interest in this presentation will be optoelectronic fibers that integrate semiconductors electrically addressed by conducting materials. These long, thin and flexible fibers can intercept optical radiation, localize and inform on a beam direction, detect its wavelength and even harness its energy. They hence constitute ideal candidates for applications such as remote and distributed sensing, large-area optical-detection arrays, energy harvesting and storage, innovative health care solutions, and functional fabrics. To improve performance and device complexity, tremendous progresses have been made in terms of the integrated semiconductor architectures, evolving from large fiber solid-core, to sub-hundred nanometer thin-films, nano-filaments and even nanospheres. To bridge the gap between the optoelectronic fiber concept and practical applications however, we still need to improve device performance and integration. In this presentation we will describe the materials and processing approaches to realize optoelectronic fibers, as well as give a few examples of demonstrated systems for imaging as well as light and chemical sensing. We will then discuss paths towards practical applications focusing on two main points: fiber connectivity, and improving the semiconductor microstructure by developing scalable approaches to make fiber-integrated single-crystal nanowire based devices.

2D Vertical Heterostructures for Novel Tunneling Device Applications

DTIC Science & Technology

2017-03-01

controlled by a combination of the drain-source voltage bias (VDS) and the top and bottom gate biases (VTG and VBG, respectively). The drain-source...properties that can potentially overcome some of the limitations of epitaxial 3D semiconductor heterostructures. Simulations of 2D...interlayer barrier, such as h-BN, a high-k dielectric material, or a van der Waal gap. Under appropriate bias conditions, charge carriers can tunnel

Bay-annulated indigo (BAI) as an excellent electron accepting building block for high performance organic semiconductors

DOEpatents

Liu, Yi; He, Bo; Pun, Andrew

2015-11-24

A novel electron acceptor based on bay-annulated indigo (BAI) was synthesized and used for the preparation of a series of high performance donor-acceptor small molecules and polymers. The resulting materials possess low-lying LUMO energy level and small HOMO-LUMO gaps, while their films exhibited high crystallinity upon thermal treatment, commensurate with high field effect mobilities and ambipolar transfer characteristics.

Bay-annulated indigo (BAI) as an excellent electron accepting building block for high performance organic semiconductors

DOEpatents

Liu, Yi; He, Bo; Pun, Andrew

2016-04-19

A novel electron acceptor based on bay-annulated indigo (BAI) was synthesized and used for the preparation of a series of high performance donor-acceptor small molecules and polymers. The resulting materials possess low-lying LUMO energy level and small HOMO-LUMO gaps, while their films exhibited high crystallinity upon thermal treatment, commensurate with high field effect mobilities and ambipolar transfer characteristics.

A toy model to investigate the existence of excitons in the ground state of strongly-correlated semiconductor

NASA Astrophysics Data System (ADS)

Karima, H. R.; Majidi, M. A.

2018-04-01

Excitons, quasiparticles associated with bound states between an electron and a hole and are typically created when photons with a suitable energy are absorbed in a solid-state material. We propose to study a possible emergence of excitons, created not by photon absorption but the effect of strong electronic correlations. This study is motivated by a recent experimental study of a substrate material SrTiO3 (STO) that reveals strong exitonic signals in its optical conductivity. Here we conjecture that some excitons may already exist in the ground state as a result of the electronic correlations before the additional excitons being created later by photon absorption. To investigate the existence of excitons in the ground state, we propose to study a simple 4-energy-level model that mimics a situation in strongly-correlated semiconductors. The four levels are divided into two groups, lower and upper groups separated by an energy gap, Eg , mimicking the valence and the conduction bands, respectively. Further, we incorporate repulsive Coulomb interactions between the electrons. The model is then solved by exact diagonalization method. Our result shows that the toy model can demonstrate band gap widening or narrowing and the existence of exciton in the ground state depending on interaction parameter values.

Bulk Growth of Wide Band Gap II-VI Compound Semiconductors by Physical Vapor Transport

NASA Technical Reports Server (NTRS)

Su, Ching-Hua

1997-01-01

The mechanism of physical vapor transport of II-VI semiconducting compounds was studied both theoretically, using a one-dimensional diffusion model, as well as experimentally. It was found that the vapor phase stoichiometry is critical in determining the vapor transport rate. The experimental heat treatment methods to control the vapor composition over the starting materials were investigated and the effectiveness of the heat treatments was confirmed by partial pressure measurements using an optical absorption technique. The effect of residual (foreign) gas on the transport rate was also studies theoretically by the diffusion model and confirmed experimentally by the measurements of total pressure and compositions of the residual gas. An in-situ dynamic technique for the transport rate measurements and a further extension of the technique that simultaneously measured the partial pressures and transport rates were performed and, for the first time, the experimentally determined mass fluxes were compared with those calculated, without any adjustable parameters, from the diffusion model. Using the information obtained from the experimental transport rate measurements as guideline high quality bulk crystal of wide band gap II-VI semiconductor were grown from the source materials which undergone the same heat treatment methods. The grown crystals were then extensively characterized with emphasis on the analysis of the crystalline structural defects.

Molecular organic crystalline matrix for hybrid organic-inorganic (nano) composite materials

NASA Astrophysics Data System (ADS)

Stanculescu, A.; Tugulea, L.; Alexandru, H. V.; Stanculescu, F.; Socol, M.

2005-02-01

Metal-doped benzil crystals have been grown by thermal gradient solidification in a vertical transparent growth configuration to investigate the effect of metallic guest on the ordered organic host. We have identified the conditions for growing homogeneous, optically good crystals of benzil doped with sodium and silver, limiting the effect of supercooling, low thermal conductivity and anisotropy of the growth speed (temperature gradient at the liquid-solid interface: 10-25 °C, moving speed of the growth interface 2.0 mm/h). The nature and concentration of the dopant are parameters affecting, through the growth process, the crystalline perfection and the optical properties of the organic matrix. Bulk optical characterisation, by spectrophotometrical methods, has offered details on some intrinsic properties of the system metal particles/benzil crystalline matrix. Analytical processing of the experimental data emphasised that benzil is a wide optical band gap organic semiconductor Eg=2.65 eV. We also have investigated the effect of sodium and silver on the properties of benzil crystal as potential transparent semiconductor matrix for (nano)composite metal/molecular organic material. With the increase of sodium concentration from c=1 to 6 wt%, a small narrowing of the band gap has been remarked. The same behaviour has been found for benzil doped with silver (c=2 wt%) compared to pure benzil.

Methods of producing free-standing semiconductors using sacrificial buffer layers and recyclable substrates

DOEpatents

Ptak, Aaron Joseph; Lin, Yong; Norman, Andrew; Alberi, Kirstin

2015-05-26

A method of producing semiconductor materials and devices that incorporate the semiconductor materials are provided. In particular, a method is provided of producing a semiconductor material, such as a III-V semiconductor, on a spinel substrate using a sacrificial buffer layer, and devices such as photovoltaic cells that incorporate the semiconductor materials. The sacrificial buffer material and semiconductor materials may be deposited using lattice-matching epitaxy or coincident site lattice-matching epitaxy, resulting in a close degree of lattice matching between the substrate material and deposited material for a wide variety of material compositions. The sacrificial buffer layer may be dissolved using an epitaxial liftoff technique in order to separate the semiconductor device from the spinel substrate, and the spinel substrate may be reused in the subsequent fabrication of other semiconductor devices. The low-defect density semiconductor materials produced using this method result in the enhanced performance of the semiconductor devices that incorporate the semiconductor materials.

Hole-phonon coupling effect on the band dispersion of organic molecular semiconductors.

PubMed

Bussolotti, F; Yang, J; Yamaguchi, T; Yonezawa, K; Sato, K; Matsunami, M; Tanaka, K; Nakayama, Y; Ishii, H; Ueno, N; Kera, S

2017-08-02

The dynamic interaction between the traveling charges and the molecular vibrations is critical for the charge transport in organic semiconductors. However, a direct evidence of the expected impact of the charge-phonon coupling on the band dispersion of organic semiconductors is yet to be provided. Here, we report on the electronic properties of rubrene single crystal as investigated by angle resolved ultraviolet photoelectron spectroscopy. A gap opening and kink-like features in the rubrene electronic band dispersion are observed. In particular, the latter results in a large enhancement of the hole effective mass (> 1.4), well above the limit of the theoretical estimations. The results are consistent with the expected modifications of the band structures in organic semiconductors as introduced by hole-phonon coupling effects and represent an important experimental step toward the understanding of the charge localization phenomena in organic materials.The charge transport properties in organic semiconductors are affected by the impact of molecular vibrations, yet it has been challenging to quantify them to date. Here, Bussolotti et al. provide direct experimental evidence on the band dispersion modified by molecular vibrations in a rubrene single crystal.

Oxidation of SiC

NASA Astrophysics Data System (ADS)

Cooper, James A.

1997-03-01

SiC is a wide band gap hexagonal anisotropic semiconductor which is attractive for use in high voltage, high temperature, or high power applications. SiC is also the only compound semiconductor that can be thermally oxidized to form SiO_2, making it possible to construct many conventional MOS devices in this material. The electrical quality of the SiO_2/SiC interface is far from ideal, however, and considerable research is presently directed to understanding and improving this interface. Electrical characterization of the SiC MOS interface is complicated by the wide band gap, since most interface states are energetically too far removed from the conduction or valence bands to respond to electrical stimulation at room temperature. Moreover, very little information is yet available on the properties of the MOS interface on the 4H polytype of SiC (preferred because of it's higher bulk electron mobility) or on interfaces on crystalline surfaces perpendicular to the basal plane (where an equal number of Si and C atoms are present). Finally, electron mobilities in inversion layers on 4H-SiC reported to date are anomolously low, especially in consideration of the relatively high bulk mobilities in this polytype. In this talk we will discuss MOS characterization techniques for wide band gap semiconductors and review the current understanding of the physics of the MOS interface on thermally oxidized SiC.

A potential half-Heusler thermoelectric material ScAuSn: A first principle study

NASA Astrophysics Data System (ADS)

Joshi, H.; Rai, D. P.; Thapa, R. K.

2018-04-01

Density Functional Theory along with semi classical Boltzmann transport theory have been applied to study the electronic and thermoelectric property of the Heusler alloy ScAuSn. It has been found that ScAuSn is an indirect band gap semiconductor with a gap of 0.344 eV. The thermoelectric properties such as electrical conductivity (σ), Seebeck coefficient (S), electronic thermal conductivity (κ) etc. are reported as a function of chemical potential in the region ± 2.0 eV, with respect to constant temperature. The calculated ZT value is almost equal to 1, thus making ScAuSn a potential thermoelectric candidate.

Two Photon Absorption And Refraction in Bulk of the Semiconducting Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumari, Vinay; Department of Physics, DCRUST Murthal, Haryana; Kumar, Vinod

2011-10-20

Fast electronic detection systems have opened up a number of new fields like nonlinear optics, optical communication, coherent optics, optical bistability, two/four wave mixing. The interest in this field has been stimulated by the importance of multiphoton processes in many fundamental aspects of physics. It has proved to be an invaluable tool for determining the optical and electronic properties of the solids because of the fact that one gets the information about the bulk of the material rather than the surface one. In this paper we report, the measurement of the nonlinear absorption and refraction from the band gap tomore » half-band gap region of bulk of semiconductors in the direct and indirect band gap crystals with nanosecond laser. The measured theoretical calculated values of two-photon absorption coefficients ({beta}) and nonlinear refraction n{sub 2}({omega}) of direct band gap crystal match the earlier reported theoretical predictions. By making use of these theoretical calculated values, we have estimated {beta} and n{sub 2}({omega}) in the case of indirect band gap crystals. Low value of absorption coefficient in case of indirect band gap crystals have been attributed to phonon assisted transition while reduction in nonlinear refraction is due to the rise in saturation taking place in the absorption.« less

A Quasi-Classical Model of the Hubbard Gap in Lightly Compensated Semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poklonski, N. A.; Vyrko, S. A.; Kovalev, A. I.

2016-03-15

A quasi-classical method for calculating the narrowing of the Hubbard gap between the A{sup 0} and A{sup +} acceptor bands in a hole semiconductor or the D{sup 0} and D{sup –} donor bands in an electron semiconductor is suggested. This narrowing gives rise to the phenomenon of a semiconductor transition from the insulator to metal state with an increase in doping level. The major (doping) impurity can be in one of three charge states (–1, 0, or +1), while the compensating impurity can be in states (+1) or (–1). The impurity distribution over the crystal is assumed to be randommore » and the width of Hubbard bands (levels), to be much smaller than the gap between them. It is shown that narrowing of the Hubbard gap is due to the formation of electrically neutral acceptor (donor) states of the quasicontinuous band of allowed energies for holes (electrons) from excited states. This quasicontinuous band merges with the top of the valence band (v band) for acceptors or with the bottom of the conduction band (c band) for donors. In other words, the top of the v band for a p-type semiconductor or the bottom of the c band for an n-type semiconductor is shifted into the band gap. The value of this shift is determined by the maximum radius of the Bohr orbit of the excited state of an electrically neutral major impurity atom, which is no larger than half the average distance between nearest impurity atoms. As a result of the increasing dopant concentration, the both Hubbard energy levels become shallower and the gap between them narrows. Analytical formulas are derived to describe the thermally activated hopping transition of holes (electrons) between Hubbard bands. The calculated gap narrowing with increasing doping level, which manifests itself in a reduction in the activation energy ε{sub 2} is consistent with available experimental data for lightly compensated p-Si crystals doped with boron and n-Ge crystals doped with antimony.« less

Two-dimensional wide-band-gap nitride semiconductors: Single-layer 1 T -X N2 (X =S ,Se , and Te )

NASA Astrophysics Data System (ADS)

Lin, Jia-He; Zhang, Hong; Cheng, Xin-Lu; Miyamoto, Yoshiyuki

2016-11-01

Recently, the two-dimensional (2D) semiconductors arsenene and antimonene, with band gaps larger than 2.0 eV, have attracted tremendous interest, especially for potential applications in optoelectronic devices with a photoresponse in the blue and UV range. Motivated by this exciting discovery, types of highly stable wide-band-gap 2D nitride semiconductors were theoretically designed. We propose single-layer 1 T -X N2 (X =S , Se, and Te) via first-principles simulations. We compute 1 T -X N2 (X =S , Se, and Te) with indirect band gaps of 2.825, 2.351, and 2.336 eV, respectively. By applying biaxial strain, they are able to induce the transition from a wide-band-gap semiconductor to a metal, and the range of absorption spectra of 1 T -X N2 (X =S , Se, and Te) obviously extend from the ultraviolet region to the blue-purple light region. With an underlying graphene, we find that 1 T -X N2 can completely shield the light absorption of graphene in the range of 1-1.6 eV. Our research paves the way for optoelectronic devices working under blue or UV light, and mechanical sensors based on these 2D crystals.

Graphene-based half-metal and spin-semiconductor for spintronic applications.

PubMed

Qi, Jingshan; Chen, Xiaofang; Hu, Kaige; Feng, Ji

2016-03-31

In this letter we propose a strategy to make graphene become a half-metal or spin-semiconductor by combining the magnetic proximity effects and sublattice symmetry breaking in graphone/graphene and graphone/graphene/BN heterostructures. Exchange interactions lift the spin degeneracy and sublattice symmetry breaking opens a band gap in graphene. More interestingly, the gap opening depends on the spin direction and the competition between the sublattice asymmetry and exchange field determines the system is a half-metal or a spin-semiconductor. By first-principles calculations and a low-energy effective model analysis, we elucidate the underlying physical mechanism of spin-dependent gap opening and spin degeneracy splitting. This offers an alternative practical platform for graphene-based spintronics.

Voltage-matched, monolithic, multi-band-gap devices

DOEpatents

Wanlass, Mark W.; Mascarenhas, Angelo

2006-08-22

Monolithic, tandem, photonic cells include at least a first semiconductor layer and a second semiconductor layer, wherein each semiconductor layer includes an n-type region, a p-type region, and a given band-gap energy. Formed within each semiconductor layer is a sting of electrically connected photonic sub-cells. By carefully selecting the numbers of photonic sub-cells in the first and second layer photonic sub-cell string(s), and by carefully selecting the manner in which the sub-cells in a first and second layer photonic sub-cell string(s) are electrically connected, each of the first and second layer sub-cell strings may be made to achieve one or more substantially identical electrical characteristics.

Voltage-Matched, Monolithic, Multi-Band-Gap Devices

DOEpatents

Wanlass, M. W.; Mascarenhas, A.

2006-08-22

Monolithic, tandem, photonic cells include at least a first semiconductor layer and a second semiconductor layer, wherein each semiconductor layer includes an n-type region, a p-type region, and a given band-gap energy. Formed within each semiconductor layer is a string of electrically connected photonic sub-cells. By carefully selecting the numbers of photonic sub-cells in the first and second layer photonic sub-cell string(s), and by carefully selecting the manner in which the sub-cells in a first and second layer photonic sub-cell string(s) are electrically connected, each of the first and second layer sub-cell strings may be made to achieve one or more substantially identical electrical characteristics.

Nanometals for Solar-to-Chemical Energy Conversion: From Semiconductor-Based Photocatalysis to Plasmon-Mediated Photocatalysis and Photo-Thermocatalysis.

PubMed

Meng, Xianguang; Liu, Lequan; Ouyang, Shuxin; Xu, Hua; Wang, Defa; Zhao, Naiqin; Ye, Jinhua

2016-08-01

Nanometal materials play very important roles in solar-to-chemical energy conversion due to their unique catalytic and optical characteristics. They have found wide applications from semiconductor photocatalysis to rapidly growing surface plasmon-mediated heterogeneous catalysis. The recent research achievements of nanometals are reviewed here, with regard to applications in semiconductor photocatalysis, plasmonic photocatalysis, and plasmonic photo-thermocatalysis. As the first important topic discussed here, the latest progress in the design of nanometal cocatalysts and their applications in semiconductor photocatalysis are introduced. Then, plasmonic photocatalysis and plasmonic photo-thermocatalysis are discussed. A better understanding of electron-driven and temperature-driven catalytic behaviors over plasmonic nanometals is helpful to bridge the present gap between the communities of photocatalysis and conventional catalysis controlled by temperature. The objective here is to provide instructive information on how to take the advantages of the unique functions of nanometals in different types of catalytic processes to improve the efficiency of solar-energy utilization for more practical artificial photosynthesis. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Defect Tolerant Semiconductors for Solar Energy Conversion.

PubMed

Zakutayev, Andriy; Caskey, Christopher M; Fioretti, Angela N; Ginley, David S; Vidal, Julien; Stevanovic, Vladan; Tea, Eric; Lany, Stephan

2014-04-03

Defect tolerance is the tendency of a semiconductor to keep its properties despite the presence of crystallographic defects. Scientific understanding of the origin of defect tolerance is currently missing. Here we show that semiconductors with antibonding states at the top of the valence band are likely to be tolerant to defects. Theoretical calculations demonstrate that Cu3N with antibonding valence band maximum has shallow intrinsic defects and no surface states, in contrast to GaN with bonding valence band maximum. Experimental measurements indicate shallow native donors and acceptors in Cu3N thin films, leading to 10(16)-10(17) cm(-3) doping with either electrons or holes depending on the growth conditions. The experimentally measured bipolar doping and the solar-matched optical absorption onset (1.4 eV) make Cu3N a promising candidate absorber for photovoltaic and photoelectrochemical solar cells, despite the calculated indirect fundamental band gap (1.0 eV). These conclusions can be extended to other materials with antibonding character of the valence band, defining a class of defect-tolerant semiconductors for solar energy conversion applications.

a Brief Survey on Basic Properties of Thin Films for Device Application

NASA Astrophysics Data System (ADS)

Rao, M. C.; Shekhawat, M. S.

Thin film materials are the key elements of continued technological advances made in the fields of optoelectronic, photonic and magnetic devices. Thin film studies have directly or indirectly advanced many new areas of research in solid state physics and chemistry which are based on phenomena uniquely characteristic of the thickness, geometry and structure of the film. The processing of materials into thin films allows easy integration into various types of devices. Thin films are extremely thermally stable and reasonably hard, but they are fragile. On the other hand organic materials have reasonable thermal stability and are tough, but are soft. Thin film mechanical properties can be measured by tensile testing of freestanding films and by the micro beam cantilever deflection technique, but the easiest way is by means of nanoindentation. Optical experiments provide a good way of examining the properties of semiconductors. Particularly measuring the absorption coefficient for various energies gives information about the band gaps of the material. Thin film materials have been used in semiconductor devices, wireless communications, telecommunications, integrated circuits, rectifiers, transistors, solar cells, light-emitting diodes, photoconductors and light crystal displays, lithography, micro- electromechanical systems (MEMS) and multifunctional emerging coatings, as well as other emerging cutting technologies.

Modeling of silicon in femtosecond laser-induced modification regimes: accounting for ambipolar diffusion

NASA Astrophysics Data System (ADS)

Derrien, Thibault J.-Y.; Bulgakova, Nadezhda M.

2017-05-01

During the last decades, femtosecond laser irradiation of materials has led to the emergence of various applications based on functionalization of surfaces at the nano- and microscale. Via inducing a periodic modification on material surfaces (band gap modification, nanostructure formation, crystallization or amorphization), optical and mechanical properties can be tailored, thus turning femtosecond laser to a key technology for development of nanophotonics, bionanoengineering, and nanomechanics. Although modification of semiconductor surfaces with femtosecond laser pulses has been studied for more than two decades, the dynamics of coupling of intense laser light with excited matter remains incompletely understood. In particular, swift formation of a transient overdense electron-hole plasma dynamically modifies optical properties in the material surface layer and induces large gradients of hot charge carriers, resulting in ultrafast charge-transport phenomena. In this work, the dynamics of ultrafast laser excitation of a semiconductor material is studied theoretically on the example of silicon. A special attention is paid to the electron-hole pair dynamics, taking into account ambipolar diffusion effects. The results are compared with previously developed simulation models, and a discussion of the role of charge-carrier dynamics in localization of material modification is provided.

Edge modulation of electronics and transport properties of cliff-edge phosphorene nanoribbons

NASA Astrophysics Data System (ADS)

Guo, Caixia; Wang, Tianxing; Xia, Congxin; Liu, Yufang

2017-12-01

Based on the first-principles calculations, we study the electronic structures and transport properties of cliff-like edge phosphorene nanoribbons (CPNRs), considering different types of edge passivation. The band structures of bare CPNRs possess the metallic features; while hydrogen (H), fluorine (F), chlorine (Cl) and oxygen (O) atoms-passivated CPNRs are semiconductor materials, and the band gap values monotonically decrease when the ribbon width increases. Moreover, the H and F-passivated CPNRs exhibit the direct band gap characteristics, while the Cl and O-passivated cases show the features of indirect band gap. In addition, the edge passivated CPNRs are more energetically stable than bare edge case. Meanwhile, our results also show that the transport properties of the CPNRs can be obviously influenced by the different edge passivation.

Artificially structured thin-film materials and interfaces.

PubMed

Narayanamurti, V

1987-02-27

The ability to artificially structure new materials on an atomic scale by using advanced crystal growth methods such as molecular beam epitaxy and metal-organic chemical vapor deposition has recently led to the observation of unexpected new physical phenomena and to the creation of entirely new classes of devices. In particular, the growth of materials of variable band gap in technologically important semiconductors such as GaAs, InP, and silicon will be reviewed. Recent results of studies of multilayered structures and interfaces based on the use of advanced characterization techniques such as high-resolution transmission electron microscopy and scanning tunneling microscopy will be presented.

Effect of reabsorbed recombination radiation on the saturation current of direct gap p-n junctions

NASA Technical Reports Server (NTRS)

Von Roos, O.; Mavromatis, H.

1984-01-01

The application of the radiative transfer theory for semiconductors to p-n homojunctions subject to low level injection conditions is discussed. By virtue of the interaction of the radiation field with free carriers across the depletion layer, the saturation current density in Shockley's expression for the diode current is reduced at high doping levels. The reduction, due to self-induced photon generation, is noticeable for n-type material owing to the small electron effective mass in direct band-gap III-V compounds. The effect is insignificant in p-type material. At an equilibrium electron concentration of 2 x 10 to the 18th/cu cm in GaAs, a reduction of the saturation current density by 15 percent is predicted. It is concluded that realistic GaAs p-n junctions possess a finite thickness.

Direct and indirect band gaps in Ge under biaxial tensile strain investigated by photoluminescence and photoreflectance studies

NASA Astrophysics Data System (ADS)

Saladukha, D.; Clavel, M. B.; Murphy-Armando, F.; Greene-Diniz, G.; Grüning, M.; Hudait, M. K.; Ochalski, T. J.

2018-05-01

Germanium is an indirect semiconductor which attracts particular interest as an electronics and photonics material due to low indirect-to-direct band separation. In this work we bend the bands of Ge by means of biaxial tensile strain in order to achieve a direct band gap. Strain is applied by growth of Ge on a lattice mismatched InGaAs buffer layer with variable In content. Band structure is studied by photoluminescence and photoreflectance, giving the indirect and direct bands of the material. Obtained experimental energy band values are compared with a k .p simulation. Photoreflectance spectra are also simulated and compared with the experiment. The obtained results indicate direct band structure obtained for a Ge sample with 1.94 % strain applied, with preferable Γ valley to heavy hole transition.

Electronic characterization of defects in narrow gap semiconductors: Comparison of electronic energy levels and formation energies in mercury cadmium telluride, mercury zinc telluride, and mercury zinc selenide

NASA Technical Reports Server (NTRS)

Patterson, James D.; Li, Wei-Gang

1995-01-01

The project has evolved to that of using Green's functions to predict properties of deep defects in narrow gap materials. Deep defects are now defined as originating from short range potentials and are often located near the middle of the energy gap. They are important because they affect the lifetime of charge carriers and hence the switching time of transistors. We are now moving into the arena of predicting formation energies of deep defects. This will also allow us to make predictions about the relative concentrations of the defects that could be expected at a given temperature. The narrow gap materials mercury cadmium telluride (MCT), mercury zinc telluride (MZT), and mercury zinc selenide (MZS) are of interest to NASA because they have commercial value for infrared detecting materials, and because there is a good possibility that they can be grown better in a microgravity environment. The uniform growth of these crystals on earth is difficult because of convection (caused by solute depletion just ahead of the growing interface, and also due to thermal gradients). In general it is very difficult to grow crystals with both radial and axial homogeneity.

Work Function Engineering of Graphene

PubMed Central

Garg, Rajni; Dutta, Naba K.; Roy Choudhury, Namita

2014-01-01

Graphene is a two dimensional one atom thick allotrope of carbon that displays unusual crystal structure, electronic characteristics, charge transport behavior, optical clarity, physical & mechanical properties, thermal conductivity and much more that is yet to be discovered. Consequently, it has generated unprecedented excitement in the scientific community; and is of great interest to wide ranging industries including semiconductor, optoelectronics and printed electronics. Graphene is considered to be a next-generation conducting material with a remarkable band-gap structure, and has the potential to replace traditional electrode materials in optoelectronic devices. It has also been identified as one of the most promising materials for post-silicon electronics. For many such applications, modulation of the electrical and optical properties, together with tuning the band gap and the resulting work function of zero band gap graphene are critical in achieving the desired properties and outcome. In understanding the importance, a number of strategies including various functionalization, doping and hybridization have recently been identified and explored to successfully alter the work function of graphene. In this review we primarily highlight the different ways of surface modification, which have been used to specifically modify the band gap of graphene and its work function. This article focuses on the most recent perspectives, current trends and gives some indication of future challenges and possibilities. PMID:28344223

Work Function Engineering of Graphene.

PubMed

Garg, Rajni; Dutta, Naba K; Choudhury, Namita Roy

2014-04-03

Graphene is a two dimensional one atom thick allotrope of carbon that displays unusual crystal structure, electronic characteristics, charge transport behavior, optical clarity, physical & mechanical properties, thermal conductivity and much more that is yet to be discovered. Consequently, it has generated unprecedented excitement in the scientific community; and is of great interest to wide ranging industries including semiconductor, optoelectronics and printed electronics. Graphene is considered to be a next-generation conducting material with a remarkable band-gap structure, and has the potential to replace traditional electrode materials in optoelectronic devices. It has also been identified as one of the most promising materials for post-silicon electronics. For many such applications, modulation of the electrical and optical properties, together with tuning the band gap and the resulting work function of zero band gap graphene are critical in achieving the desired properties and outcome. In understanding the importance, a number of strategies including various functionalization, doping and hybridization have recently been identified and explored to successfully alter the work function of graphene. In this review we primarily highlight the different ways of surface modification, which have been used to specifically modify the band gap of graphene and its work function. This article focuses on the most recent perspectives, current trends and gives some indication of future challenges and possibilities.

Study on the photoresponse of amorphous In-Ga-Zn-O and zinc oxynitride semiconductor devices by the extraction of sub-gap-state distribution and device simulation.

PubMed

Jang, Jun Tae; Park, Jozeph; Ahn, Byung Du; Kim, Dong Myong; Choi, Sung-Jin; Kim, Hyun-Suk; Kim, Dae Hwan

2015-07-22

Persistent photoconduction (PPC) is a phenomenon that limits the application of oxide semiconductor thin-film transistors (TFTs) in optical sensor-embedded displays. In the present work, a study on zinc oxynitride (ZnON) semiconductor TFTs based on the combination of experimental results and device simulation is presented. Devices incorporating ZnON semiconductors exhibit negligible PPC effects compared with amorphous In-Ga-Zn-O (a-IGZO) TFTs, and the difference between the two types of materials are examined by monochromatic photonic C-V spectroscopy (MPCVS). The latter method allows the estimation of the density of subgap states in the semiconductor, which may account for the different behavior of ZnON and IGZO materials with respect to illumination and the associated PPC. In the case of a-IGZO TFTs, the oxygen flow rate during the sputter deposition of a-IGZO is found to influence the amount of PPC. Small oxygen flow rates result in pronounced PPC, and large densities of valence band tail (VBT) states are observed in the corresponding devices. This implies a dependence of PPC on the amount of oxygen vacancies (VO). On the other hand, ZnON has a smaller bandgap than a-IGZO and contains a smaller density of VBT states over the entire range of its bandgap energy. Here, the concept of activation energy window (AEW) is introduced to explain the occurrence of PPC effects by photoinduced electron doping, which is likely to be associated with the formation of peroxides in the semiconductor. The analytical methodology presented in this report accounts well for the reduction of PPC in ZnON TFTs, and provides a quantitative tool for the systematic development of phototransistors for optical sensor-embedded interactive displays.

Computational Studies of Magnetically Doped Semiconductor Nanoclusters

NASA Astrophysics Data System (ADS)

Gutsev, Lavrenty Gennady

Spin-polarized unrestricted density functional theory is used to calculate the molecular properties of magnetic semiconductor quantum dots doped with 3d-metal atoms. We calculate total energies of the low spin antiferromagnetically coupled states using a spin-flipping algorithm leading to the broken-symmetry states. Given the novel nature of the materials studied, we simulate experimental observables such as hyperfine couplings, ionization/ energies, electron affinities, first and second order polarizabilities, band gaps and exchange coupling constants. Specifically, we begin our investigation with pure clusters of (CdSe )16 and demonstrate the dependence of molecular observables on geometrical structures. We also show that the many isomers of this cluster are energetically quite closely spaced, and thus it would be necessary to employ a battery of tests to experimentally distinguish them. Next, we discuss Mn-doping into the cage (CdSe)9 cluster as well as the zinc-blende stacking type cluster (CdSe)36. We show that the local exchange coupling mechanism is ligand-mediated superexchange and simulate the isotropic hyperfine constants. Finally, we discuss a novel study where (CdSe)9 is doped with Mn or Fe up to a full replacement of all the Cd's and discuss the transition points for the magnetic behavior and specifically the greatly differing band-gap shifts. We also outline an unexpected pattern in the polarizability of the material as metals are added and compare our results with the results from theoretical studies of the bulk material.

Diverse carrier mobility of monolayer BNC x : a combined density functional theory and Boltzmann transport theory study.

PubMed

Wu, Tao; Deng, Kaiming; Deng, Weiqiao; Lu, Ruifeng

2017-10-19

BNC x monolayer as a kind of two-dimensional material has numerous chemical atomic ratios and arrangements with different electronic structures. Via calculations on the basis of density functional theory and Boltzmann transport theory under deformation potential approximation, the band structures and carrier mobilities of BNC x (x  =  1,2,3,4) nanosheets are systematically investigated. The calculated results show that BNC 2 -1 is a material with very small band gap (0.02 eV) among all the structures while other BNC x monolayers are semiconductors with band gap ranging from 0.51 eV to 1.32 eV. The carrier mobility of BNC x varies considerably from tens to millions of cm 2 V -1 s -1 . For BNC 2 -1, the hole mobility and electron mobility along both x and y directions can reach 10 5 orders of magnitude, which is similar to the carrier mobility of graphene. Besides, all studied BNC x monolayers obviously have anisotropic hole mobility and electron mobility. In particular, for semiconductor BNC 4 , its hole mobility along the y direction and electron mobility along the x direction unexpectedly reach 10 6 orders of magnitude, even higher than that of graphene. Our findings suggest that BNC x layered materials with the proper ratio and arrangement of carbon atoms will possess desirable charge transport properties, exhibiting potential applications in nanoelectronic devices.

Diverse carrier mobility of monolayer BNC x : a combined density functional theory and Boltzmann transport theory study

NASA Astrophysics Data System (ADS)

Wu, Tao; Deng, Kaiming; Deng, Weiqiao; Lu, Ruifeng

2017-11-01

BNC x monolayer as a kind of two-dimensional material has numerous chemical atomic ratios and arrangements with different electronic structures. Via calculations on the basis of density functional theory and Boltzmann transport theory under deformation potential approximation, the band structures and carrier mobilities of BNC x (x  =  1,2,3,4) nanosheets are systematically investigated. The calculated results show that BNC2-1 is a material with very small band gap (0.02 eV) among all the structures while other BNC x monolayers are semiconductors with band gap ranging from 0.51 eV to 1.32 eV. The carrier mobility of BNC x varies considerably from tens to millions of cm2 V-1 s-1. For BNC2-1, the hole mobility and electron mobility along both x and y directions can reach 105 orders of magnitude, which is similar to the carrier mobility of graphene. Besides, all studied BNC x monolayers obviously have anisotropic hole mobility and electron mobility. In particular, for semiconductor BNC4, its hole mobility along the y direction and electron mobility along the x direction unexpectedly reach 106 orders of magnitude, even higher than that of graphene. Our findings suggest that BNC x layered materials with the proper ratio and arrangement of carbon atoms will possess desirable charge transport properties, exhibiting potential applications in nanoelectronic devices.

Generating free charges by carrier multiplication in quantum dots for highly efficient photovoltaics.

PubMed

Ten Cate, Sybren; Sandeep, C S Suchand; Liu, Yao; Law, Matt; Kinge, Sachin; Houtepen, Arjan J; Schins, Juleon M; Siebbeles, Laurens D A

2015-02-17

CONSPECTUS: In a conventional photovoltaic device (solar cell or photodiode) photons are absorbed in a bulk semiconductor layer, leading to excitation of an electron from a valence band to a conduction band. Directly after photoexcitation, the hole in the valence band and the electron in the conduction band have excess energy given by the difference between the photon energy and the semiconductor band gap. In a bulk semiconductor, the initially hot charges rapidly lose their excess energy as heat. This heat loss is the main reason that the theoretical efficiency of a conventional solar cell is limited to the Shockley-Queisser limit of ∼33%. The efficiency of a photovoltaic device can be increased if the excess energy is utilized to excite additional electrons across the band gap. A sufficiently hot charge can produce an electron-hole pair by Coulomb scattering on a valence electron. This process of carrier multiplication (CM) leads to formation of two or more electron-hole pairs for the absorption of one photon. In bulk semiconductors such as silicon, the energetic threshold for CM is too high to be of practical use. However, CM in nanometer sized semiconductor quantum dots (QDs) offers prospects for exploitation in photovoltaics. CM leads to formation of two or more electron-hole pairs that are initially in close proximity. For photovoltaic applications, these charges must escape from recombination. This Account outlines our recent progress in the generation of free mobile charges that result from CM in QDs. Studies of charge carrier photogeneration and mobility were carried out using (ultrafast) time-resolved laser techniques with optical or ac conductivity detection. We found that charges can be extracted from photoexcited PbS QDs by bringing them into contact with organic electron and hole accepting materials. However, charge localization on the QD produces a strong Coulomb attraction to its counter charge in the organic material. This limits the production of free charges that can contribute to the photocurrent in a device. We show that free mobile charges can be efficiently produced via CM in solids of strongly coupled PbSe QDs. Strong electronic coupling between the QDs resulted in a charge carrier mobility of the order of 1 cm(2) V(-1) s(-1). This mobility is sufficiently high so that virtually all electron-hole pairs escape from recombination. The impact of temperature on the CM efficiency in PbSe QD solids was also studied. We inferred that temperature has no observable effect on the rate of cooling of hot charges nor on the CM rate. We conclude that exploitation of CM requires that charges have sufficiently high mobility to escape from recombination. The contribution of CM to the efficiency of photovoltaic devices can be further enhanced by an increase of the CM efficiency above the energetic threshold of twice the band gap. For large-scale applications in photovoltaic devices, it is important to develop abundant and nontoxic materials that exhibit efficient CM.

Coincident site lattice-matched growth of semiconductors on substrates using compliant buffer layers

DOEpatents

Norman, Andrew

2016-08-23

A method of producing semiconductor materials and devices that incorporate the semiconductor materials are provided. In particular, a method is provided of producing a semiconductor material, such as a III-V semiconductor, on a silicon substrate using a compliant buffer layer, and devices such as photovoltaic cells that incorporate the semiconductor materials. The compliant buffer material and semiconductor materials may be deposited using coincident site lattice-matching epitaxy, resulting in a close degree of lattice matching between the substrate material and deposited material for a wide variety of material compositions. The coincident site lattice matching epitaxial process, as well as the use of a ductile buffer material, reduce the internal stresses and associated crystal defects within the deposited semiconductor materials fabricated using the disclosed method. As a result, the semiconductor devices provided herein possess enhanced performance characteristics due to a relatively low density of crystal defects.

Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Warren, Joshua A.; Riddle, Matthew E.; Graziano, Diane J.

2015-08-12

Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of siliconmore » carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015–2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2–20 billion GJ depending on market adoption dynamics.« less

Quantized conductance doubling and hard gap in a two-dimensional semiconductor-superconductor heterostructure.

PubMed

Kjaergaard, M; Nichele, F; Suominen, H J; Nowak, M P; Wimmer, M; Akhmerov, A R; Folk, J A; Flensberg, K; Shabani, J; Palmstrøm, C J; Marcus, C M

2016-09-29

Coupling a two-dimensional (2D) semiconductor heterostructure to a superconductor opens new research and technology opportunities, including fundamental problems in mesoscopic superconductivity, scalable superconducting electronics, and new topological states of matter. One route towards topological matter is by coupling a 2D electron gas with strong spin-orbit interaction to an s-wave superconductor. Previous efforts along these lines have been adversely affected by interface disorder and unstable gating. Here we show measurements on a gateable InGaAs/InAs 2DEG with patterned epitaxial Al, yielding devices with atomically pristine interfaces between semiconductor and superconductor. Using surface gates to form a quantum point contact (QPC), we find a hard superconducting gap in the tunnelling regime. When the QPC is in the open regime, we observe a first conductance plateau at 4e 2 /h, consistent with theory. The hard-gap semiconductor-superconductor system demonstrated here is amenable to top-down processing and provides a new avenue towards low-dissipation electronics and topological quantum systems.

Surface hole gas enabled transparent deep ultraviolet light-emitting diode

NASA Astrophysics Data System (ADS)

Zhang, Jianping; Gao, Ying; Zhou, Ling; Gil, Young-Un; Kim, Kyoung-Min

2018-07-01

The inherent deep-level nature of acceptors in wide-band-gap semiconductors makes p-ohmic contact formation and hole supply difficult, impeding progress for short-wavelength optoelectronics and high-power high-temperature bipolar electronics. We provide a general solution by demonstrating an ultrathin rather than a bulk wide-band-gap semiconductor to be a successful hole supplier and ohmic contact layer. Free holes in this ultrathin semiconductor are assisted to activate from deep acceptors and swept to surface to form hole gases by a large electric field, which can be provided by engineered spontaneous and piezoelectric polarizations. Experimentally, a 6 nm thick AlN layer with surface hole gas had formed p-ohmic contact to metals and provided sufficient hole injection to a 280 nm light-emitting diode, demonstrating a record electrical-optical conversion efficiency exceeding 8.5% at 20 mA (55 A cm‑2). Our approach of forming p-type wide-band-gap semiconductor ohmic contact is critical to realizing high-efficiency ultraviolet optoelectronic devices.

Metallic behavior in the graphene analogue Ni 3(HITP) 2 and a strategy to render the material a semiconductor.

DOE PAGES

Foster, Michael E.; Sohlberg, Karl; Spataru, Dan Catalin; ...

2016-06-19

The metal organic framework material Ni 3(2,3,6,7,10,11 - hexaiminotriphenylene) 2, (Ni 3(HITP) 2) is composed of layers of extended conjugated planes analogous to graphene. We carried out Density functional theory (DFT) calculations to model the electronic structure of bulk and monolayer Ni 3(HITP) 2. The layered 3D material is metallic, similar to graphene. Our calculations predict that there is appreciable band dispersion not only in-plane, but perpendicular to the stacking planes as well, suggesting that, unlike graphene, the conductivity may be nearly isotropic. In contrast, a 2D monolayer of the material exhibits a band gap, consistent with previously published results.more » Insight obtained from studies of the evolution of the material from semiconducting to metallic as the material is transitioned from 2D to 3D suggests the possibility of modifying the material to render it semiconducting by changing the metal center and inserting spacer moieties between the layers. Furthermore, the DFT calculations predict that the modified material will be structurally stable and exhibit a band gap.« less

Electronic, Optical, and Thermal Properties of Reduced-Dimensional Semiconductors

NASA Astrophysics Data System (ADS)

Huang, Shouting

Reduced-dimensional materials have attracted tremendous attention because of their new physics and exotic properties, which are of great interests for fundamental science. More importantly, the manipulation and engineering of matter on an atomic scale yield promising applications for many fields including nanoelectronics, nanobiotechnology, environments, and renewable energy. Because of the unusual quantum confinement and enhanced surface effect of reduced-dimensional materials, traditional empirical models suffer from necessary but unreliable parameters extracted from previously-studied bulk materials. In this sense, quantitative, parameter-free approaches are highly useful for understanding properties of reduced-dimensional materials and, furthermore, predicting their novel applications. The first-principles density functional theory (DFT) is proven to be a reliable and convenient tool. In particular, recent progress in many-body perturbation theory (MBPT) makes it possible to calculate excited-state properties, e.g., quasiparticle (QP) band gap and optical excitations, by the first-principles approach based on DFT. Therefore, during my PhD study, I employed first-principles calculations based on DFT and MBPT to systematically study fundamental properties of typical reduced-dimensional semiconductors, i.e., the electronic structure, phonons, and optical excitations of core-shell nanowires (NWs) and graphene-like two-dimensional (2D) structures of current interests. First, I present first-principles studies on how to engineer band alignments of nano-sized radial heterojunctions, Si/Ge core-shell NWs. Our calculation reveals that band offsets in these one-dimensional (1D) nanostructures can be tailored by applying axial strain or varying core-shell sizes. In particular, the valence band offset can be efficiently tuned across a wide range and even be diminished via applied strain. Two mechanisms contribute to this tuning of band offsets. Furthermore, varying the size of Si/Ge core-shell NWs and corresponding quantum confinement is shown to be efficient for modifying both valence and conduction band offsets simultaneously. Our proposed approaches to control band offsets in nano-sized heterojunctions may be of practical interest for nanoelectronic and photovoltaic applications. Additionally, I also studied the lattice vibrational modes of Si/Ge core-shell N-Ws. Our calculations show that the internal strain induced by the lattice mismatch between core and shell plays an important role in significantly shifting the frequency of characteristic optical modes of core-shell NWs. In particular, our simulation demonstrates that these frequency shifts can be detected by Raman-scattering experiments, giving rise to a convenient and nondestructive way to obtain structural information of core-shell materials. Meanwhile, another type of collective modes, the radial breathing modes (RBM), is identified in Si-core/Ge-shell NWs and their frequency dependence is explained by an elastic media model. Our studied vibrational modes and their frequency evolution are useful for thermoelectric applications based on core-shell nanostructures. Then I studied optical properties and exciton spectra of 2D semiconducting carbon structures. The energy spectra and wavefunctions of excitons in the 2D graphene derivatives, i.e., graphyne and graphane, are found to be strongly modified by quantum confinement, making them qualitatively different from the usual Rydberg series. However, their parity and optical selection rules are preserved. Thus a one-parameter hydrogenic model is applied to quantitatively explain the ab initio exciton spectra, and allows one to extrapolate the electron-hole binding energy from optical spectroscopies of 2D semiconductors without costly simulations. Meanwhile, our calculated optical absorption spectrum and enhanced spin singlet-triplet splitting project graphyne, an allotrope of graphene, as a good candidate for intriguing energy and biomedical applications. Lastly, we report first-principles results on electronic structures of 2D graphene-like system, i.e., silicene. For planar and simply buckled silicene structures, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by including many-electron effects. However, the other two recently proposed silicene structures exhibit a finite band gap, indicating that they are gapped semiconductors instead of expected Dirac-fermion semimetals. This finite band gap of the latter two structures is preserved even with the Ag substrate included. The gap opening is explained by the symmetry breaking of the buckled structures. Moreover, our GW calculation reveals enhanced many-electron effects in these 2D structures. Finally the band gap of the latter two structures can be tuned in a wide range by applying strain.

Photoelectrochemical cell including Ga(Sb.sub.x)N.sub.1-x semiconductor electrode

DOEpatents

Menon, Madhu; Sheetz, Michael; Sunkara, Mahendra Kumar; Pendyala, Chandrashekhar; Sunkara, Swathi; Jasinski, Jacek B.

2017-09-05

The composition of matter comprising Ga(Sb.sub.x)N.sub.1-x where x=0.01 to 0.06 is characterized by a band gap between 2.4 and 1.7 eV. A semiconductor device includes a semiconductor layer of that composition. A photoelectric cell includes that semiconductor device.

Survey Analysis of Materials Processing Experiments Aboard STS-47: Spacelab J

NASA Technical Reports Server (NTRS)

Sharpe, R. J.; Wright, M. D.

2009-01-01

This Technical Memorandum (TM) is a survey outline of materials processing experiments aboard Space Shuttle Mission STS-47: Spacelab J, a joint venture between NASA and the National Space Development Agency of Japan. The mission explored materials processing experiments including electronics and crystal growth materials, metals and alloys, glasses and ceramics, and fluids. Experiments covered include Growth of Silicone Spherical Crystals and Surface Oxidation, Growth Experiment of Narrow Band-Gap Semiconductor Lead-Tin-Tellurium Crystals in Space, Study on Solidification of Immiscible Alloys, Fabrication of Very-Low-Density, High-Stiffness Carbon Fiber/Aluminum Hybridized Composites, High Temperature Behavior of Glass, and Study of Bubble Behavior. The TM underscores the historical significance of these experiments in the context of materials processing in space.

Synthesis, characterisation and thermoelectric properties of the oxytelluride Bi{sub 2}O{sub 2}Te

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luu, Son D.N.; Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD; Vaqueiro, Paz, E-mail: p.vaqueiro@reading.ac.uk

2015-03-15

Bi{sub 2}O{sub 2}Te was synthesised from a stoichiometric mixture of Bi, Bi{sub 2}O{sub 3} and Te by a solid state reaction. Analysis of powder X-ray diffraction data indicates that this material crystallises in the anti-ThCr{sub 2}Si{sub 2} structure type (space group I4/mmm), with lattice parameters a=3.98025(4) and c=12.70391(16) Å. The electrical and thermal transport properties of Bi{sub 2}O{sub 2}Te were investigated as a function of temperature over the temperature range 300≤T (K)≤665. These measurements indicate that Bi{sub 2}O{sub 2}Te is an n-type semiconductor, with a band gap of 0.23 eV. The thermal conductivity of Bi{sub 2}O{sub 2}Te is remarkably lowmore » for a crystalline material, with a value of only 0.91 W m{sup −1} K{sup −1} at room temperature. - Graphical abstract: Bi{sub 2}O{sub 2}Te, which crystallises in the anti-ThCr{sub 2}Si{sub 2} structure type, is an n-type semiconductor with a remarkably low thermal conductivity. - Highlights: • Bi{sub 2}O{sub 2}Te crystallises in the anti-ThCr{sub 2}Si{sub 2} structure type. • Bi{sub 2}O{sub 2}Te is an n-type semiconductor, with a band gap of 0.23 eV. • The thermal conductivity of Bi{sub 2}O{sub 2}Te approaches values found for amorphous solids. • The thermoelectric figure of merit of undoped Bi{sub 2}O{sub 2}Te reaches 0.13 at 573 K.« less

Solid state radiative heat pump

DOEpatents

Berdahl, P.H.

1984-09-28

A solid state radiative heat pump operable at room temperature (300 K) utilizes a semiconductor having a gap energy in the range of 0.03-0.25 eV and operated reversibly to produce an excess or deficit of change carriers as compared equilibrium. In one form of the invention an infrared semiconductor photodiode is used, with forward or reverse bias, to emit an excess or deficit of infrared radiation. In another form of the invention, a homogenous semiconductor is subjected to orthogonal magnetic and electric fields to emit an excess or deficit of infrared radiation. Three methods of enhancing transmission of radiation the active surface of the semiconductor are disclosed. In one method, an anti-refection layer is coated into the active surface of the semiconductor, the anti-reflection layer having an index of refraction equal to the square root of that of the semiconductor. In the second method, a passive layer is speaced trom the active surface of the semiconductor by a submicron vacuum gap, the passive layer having an index of refractive equal to that of the semiconductor. In the third method, a coupler with a paraboloid reflecting surface surface is in contact with the active surface of the semiconductor, the coupler having an index of refraction about the same as that of the semiconductor.

Effect of traps on the charge transport in semiconducting polymer PCDTBT

NASA Astrophysics Data System (ADS)

Khan, Mohd Taukeer; Agrawal, Vikash; Almohammedi, Abdullah; Gupta, Vinay

2018-07-01

Organic semiconductors (OSCs) are nowadays called upon as promising candidates for next generation electronics devices. Due to disorder structure of these materials, a high density of traps are present in their energy band gap which affect the performance of these devices. In the present manuscript, we have investigated the role of traps on charge transport in PCDTBT thin film by measuring the temperature dependent J(V) characteristics in hole only device configuration. The obtained results were analyzed by space charge limited (SCL) conduction model. It has been found that the room temperature J(V) characteristics follow Mott-Gurney square law for trap-free SCL conduction. But below 278 K, the current increases according to trap-filling SCL law with traps distributed exponentially in the band gap of semiconductor. Furthermore, after reaching a crossover voltage of VC ∽ 12 V, all the traps filled by injected carriers and the trap-filling SCL current switch to trap-free SCL current. The hole mobility of trap-free SCL current is about one order higher as compared trap-filling SCL current and remains constant with temperature.

Electrical and Optical Tunability in All-Inorganic Halide Perovskite Alloy Nanowires.

PubMed

Lei, Teng; Lai, Minliang; Kong, Qiao; Lu, Dylan; Lee, Woochul; Dou, Letian; Wu, Vincent; Yu, Yi; Yang, Peidong

2018-06-13

Alloying different semiconductors is a powerful approach to tuning the optical and electronic properties of semiconductor materials. In halide perovskites (ABX 3 ), alloys with different anions have been widely studied, and great band gap tunability in the visible range has been achieved. However, perovskite alloys with different cations at the "B" site are less understood due to the synthetic challenges. Herein, we first have developed the synthesis of single-crystalline CsPb x Sn 1- x I 3 nanowires (NWs). The electronic band gaps of CsPb x Sn 1- x I 3 NWs can be tuned from 1.3 to 1.78 eV by varying the Pb/Sn ratio, which leads to the tunable photoluminescence (PL) in the near-infrared range. More importantly, we found that the electrical conductivity increases as more Sn 2+ is alloyed with Pb 2+ , possibly due to the increase of charge carrier concentration when more Sn 2+ is introduced. The wide tunability of the optical and electronic properties makes CsPb x Sn 1- x I 3 alloy NWs promising candidates for future optoelectronic device applications.

Evidence of ion intercalation mediated band structure modification and opto-ionic coupling in lithium niobite

NASA Astrophysics Data System (ADS)

Shank, Joshua C.; Tellekamp, M. Brooks; Doolittle, W. Alan

2015-01-01

The theoretically suggested band structure of the novel p-type semiconductor lithium niobite (LiNbO2), the direct coupling of photons to ion motion, and optically induced band structure modifications are investigated by temperature dependent photoluminescence. LiNbO2 has previously been used as a memristor material but is shown here to be useful as a sensor owing to the electrical, optical, and chemical ease of lithium removal and insertion. Despite the high concentration of vacancies present in lithium niobite due to the intentional removal of lithium atoms, strong photoluminescence spectra are observed even at room temperature that experimentally confirm the suggested band structure implying transitions from a flat conduction band to a degenerate valence band. Removal of small amounts of lithium significantly modifies the photoluminescence spectra including additional larger than stoichiometric-band gap features. Sufficient removal of lithium results in the elimination of the photoluminescence response supporting the predicted transition from a direct to indirect band gap semiconductor. In addition, non-thermal coupling between the incident laser and lithium ions is observed and results in modulation of the electrical impedance.

Properties of the exotic metastable ST12 germanium allotrope

PubMed Central

Zhao, Zhisheng; Zhang, Haidong; Kim, Duck Young; Hu, Wentao; Bullock, Emma S.; Strobel, Timothy A.

2017-01-01

The optical and electronic properties of semiconducting materials are of great importance to a vast range of contemporary technologies. Diamond-cubic germanium is a well-known semiconductor, although other ‘exotic' forms may possess distinct properties. In particular, there is currently no consensus for the band gap and electronic structure of ST12-Ge (tP12, P43212) due to experimental limitations in sample preparation and varying theoretical predictions. Here we report clear experimental and theoretical evidence for the intrinsic properties of ST12-Ge, including the first optical measurements on bulk samples. Phase-pure bulk samples of ST12-Ge were synthesized, and the structure and purity were verified using powder X-ray diffraction, transmission electron microscopy, Raman and wavelength/energy dispersive X-ray spectroscopy. Optical measurements indicate that ST12-Ge is a semiconductor with an indirect band gap of 0.59 eV and a direct optical transition at 0.74 eV, which is in good agreement with electrical transport measurements and our first-principles calculations. PMID:28045027

Biologically inspired band-edge laser action from semiconductor with dipole-forbidden band-gap transition.

PubMed

Wang, Cih-Su; Liau, Chi-Shung; Sun, Tzu-Ming; Chen, Yu-Chia; Lin, Tai-Yuan; Chen, Yang-Fang

2015-03-11

A new approach is proposed to light up band-edge stimulated emission arising from a semiconductor with dipole-forbidden band-gap transition. To illustrate our working principle, here we demonstrate the feasibility on the composite of SnO2 nanowires (NWs) and chicken albumen. SnO2 NWs, which merely emit visible defect emission, are observed to generate a strong ultraviolet fluorescence centered at 387 nm assisted by chicken albumen at room temperature. In addition, a stunning laser action is further discovered in the albumen/SnO2 NWs composite system. The underlying mechanism is interpreted in terms of the fluorescence resonance energy transfer (FRET) from the chicken albumen protein to SnO2 NWs. More importantly, the giant oscillator strength of shallow defect states, which is served orders of magnitude larger than that of the free exciton, plays a decisive role. Our approach therefore shows that bio-materials exhibit a great potential in applications for novel light emitters, which may open up a new avenue for the development of bio-inspired optoelectronic devices.

Properties of the exotic metastable ST12 germanium allotrope

DOE PAGES

Zhao, Zhisheng; Zhang, Haidong; Kim, Duck Young; ...

2017-01-03

The optical and electronic properties of semiconducting materials are of great importance to a vast range of contemporary technologies. Diamond-cubic germanium is a well-known semiconductor, although other ‘exotic’ forms may possess distinct properties. In particular, there is currently no consensus for the band gap and electronic structure of ST12-Ge (tP12, P4 32 12) due to experimental limitations in sample preparation and varying theoretical predictions. Here we report clear experimental and theoretical evidence for the intrinsic properties of ST12-Ge, including the first optical measurements on bulk samples. Phase-pure bulk samples of ST12-Ge were synthesized, and the structure and purity were verifiedmore » using powder X-ray diffraction, transmission electron microscopy, Raman and wavelength/energy dispersive X-ray spectroscopy. Lastly, optical measurements indicate that ST12-Ge is a semiconductor with an indirect band gap of 0.59 eV and a direct optical transition at 0.74 eV, which is in good agreement with electrical transport measurements and our first-principles calculations.« less

International Conference on Narrow Gap Semiconductors Held in Southampton, England on 19-23 July 1992. Abstracts Booklet

DTIC Science & Technology

1992-07-01

materials. The calculatedelectronic band structure of Ga,.,lnSb/lnAs superlattices is qualitatively distinct from that of conventional LWIR materials...have grown MCT layers on (I I I)B CdTe and CdZnTe for LWIR applications with uniformity in thickness within 1.5% (largest difference from the mean...at 300K over the same area. For undoped n-type LWIR layers mobilities in the range of 7-10xI04 cm 2/volt.sec and carrier concentrations of 5-10x10 14

Investigation of a New Concept in Semiconductor Microwave Oscillators: The Contiguous Domain Oscillator

DTIC Science & Technology

1993-02-28

on a potential microwave source with many novel properties. It combines the transferred electron effect in n-type GaAs material together with 2 the...the channel direction. This barrier could be a physical barrier provided by a high band-gap material in a MOSFET structure or a potential barrier...rralivtic vcloocltv flc’ld curve of GmAs\\. chargc- oscillation ii po, ~ible once the dectnic fiC Xi di ’!I;ihU1]0n ClC(I OceCd OheMO) Osld fticl, ’Idh in 3

Semiconducting tin and lead iodide perovskites with organic cations: phase transitions, high mobilities, and near-infrared photoluminescent properties.

PubMed

Stoumpos, Constantinos C; Malliakas, Christos D; Kanatzidis, Mercouri G

2013-08-05

A broad organic-inorganic series of hybrid metal iodide perovskites with the general formulation AMI3, where A is the methylammonium (CH3NH3(+)) or formamidinium (HC(NH2)2(+)) cation and M is Sn (1 and 2) or Pb (3 and 4) are reported. The compounds have been prepared through a variety of synthetic approaches, and the nature of the resulting materials is discussed in terms of their thermal stability and optical and electronic properties. We find that the chemical and physical properties of these materials strongly depend on the preparation method. Single crystal X-ray diffraction analysis of 1-4 classifies the compounds in the perovskite structural family. Structural phase transitions were observed and investigated by temperature-dependent single crystal X-ray diffraction in the 100-400 K range. The charge transport properties of the materials are discussed in conjunction with diffuse reflectance studies in the mid-IR region that display characteristic absorption features. Temperature-dependent studies show a strong dependence of the resistivity as a function of the crystal structure. Optical absorption measurements indicate that 1-4 behave as direct-gap semiconductors with energy band gaps distributed in the range of 1.25-1.75 eV. The compounds exhibit an intense near-IR photoluminescence (PL) emission in the 700-1000 nm range (1.1-1.7 eV) at room temperature. We show that solid solutions between the Sn and Pb compounds are readily accessible throughout the composition range. The optical properties such as energy band gap, emission intensity, and wavelength can be readily controlled as we show for the isostructural series of solid solutions CH3NH3Sn(1-x)Pb(x)I3 (5). The charge transport type in these materials was characterized by Seebeck coefficient and Hall-effect measurements. The compounds behave as p- or n-type semiconductors depending on the preparation method. The samples with the lowest carrier concentration are prepared from solution and are n-type; p-type samples can be obtained through solid state reactions exposed in air in a controllable manner. In the case of Sn compounds, there is a facile tendency toward oxidation which causes the materials to be doped with Sn(4+) and thus behave as p-type semiconductors displaying metal-like conductivity. The compounds appear to possess very high estimated electron and hole mobilities that exceed 2000 cm(2)/(V s) and 300 cm(2)/(V s), respectively, as shown in the case of CH3NH3SnI3 (1). We also compare the properties of the title hybrid materials with those of the "all-inorganic" CsSnI3 and CsPbI3 prepared using identical synthetic methods.

Density functional theory study of bulk and single-layer magnetic semiconductor CrPS4

NASA Astrophysics Data System (ADS)

Zhuang, Houlong L.; Zhou, Jia

2016-11-01

Searching for two-dimensional (2D) materials with multifunctionality is one of the main goals of current research in 2D materials. Magnetism and semiconducting are certainly two desirable functional properties for a single 2D material. In line with this goal, here we report a density functional theory (DFT) study of bulk and single-layer magnetic semiconductor CrPS4. We find that the ground-state magnetic structure of bulk CrPS4 exhibits the A-type antiferromagnetic ordering, which transforms to ferromagnetic (FM) ordering in single-layer CrPS4. The calculated formation energy and phonon spectrum confirm the stability of single-layer CrPS4. The band gaps of FM single-layer CrPS4 calculated with a hybrid density functional are within the visible-light range. We also study the effects of FM ordering on the optical absorption spectra and band alignments for water splitting, indicating that single-layer CrPS4 could be a potential photocatalyst. Our work opens up ample opportunities of energy-related applications of single-layer CrPS4.

Observation and Manipulation of Visible Edge Plasmons in Bi2Te3 Nanoplates.

PubMed

Lu, Xiaowei; Hao, Qunqing; Cen, Mengjia; Zhang, Guanhua; Sun, Julong; Mao, Libang; Cao, Tun; Zhou, Chuanyao; Jiang, Peng; Yang, Xueming; Bao, Xinhe

2018-05-09

Noble metals, like Ag and Au, are the most intensively studied plasmonic materials in the visible range. Plasmons in semiconductors, however, are usually believed to be in the infrared wavelength region due to the intrinsic low carrier concentrations. Herein, we observe the edge plasmon modes of Bi 2 Te 3 , a narrow-band gap semiconductor, in the visible spectral range using photoemission electron microscopy (PEEM). The Bi 2 Te 3 nanoplates excited by 400 nm femtosecond laser pulses exhibit strong photoemission intensities along the edges, which follow a cos 4 dependence on the polarization state of incident beam. Because of the phase retardation effect, plasmonic response along different edges can be selectively exited. The thickness-dependent photoemission intensities exclude the spin-orbit induced surface states as the origin of these plasmonic modes. Instead, we propose that the interband transition-induced nonequilibrium carriers might play a key role. Our results not only experimentally demonstrate the possibility of visible plasmons in semiconducting materials but also open up a new avenue for exploring the optical properties of topological insulator materials using PEEM.

Beta-manganese dioxide nanorods for sufficient high-temperature electromagnetic interference shielding in X-band

NASA Astrophysics Data System (ADS)

Song, Wei-Li; Cao, Mao-Sheng; Hou, Zhi-Ling; Lu, Ming-Ming; Wang, Chan-Yuan; Yuan, Jie; Fan, Li-Zhen

2014-09-01

As the development of electronic and communication technology, electromagnetic interference (EMI) shielding and attenuation is an effective strategy to ensure the operation of the electronic devices. Among the materials for high-performance shielding in aerospace industry and related high-temperature working environment, the thermally stable metal oxide semiconductors with narrow band gap are promising candidates. In this work, beta-manganese dioxide ( β-MnO2) nanorods were synthesized by a hydrothermal method. The bulk materials of the β-MnO2 were fabricated to evaluate the EMI shielding performance in the temperature range of 20-500 °C between 8.2 and 12.4 GHz (X-band). To understand the mechanisms of high-temperature EMI shielding, the contribution of reflection and absorption to EMI shielding was discussed based on temperature-dependent electrical properties and complex permittivity. Highly sufficient shielding effectiveness greater than 20 dB was observed over all the investigated range, suggesting β-MnO2 nanorods as promising candidates for high-temperature EMI shielding. The results have also established a platform to develop high-temperature EMI shielding materials based on nanoscale semiconductors.

Method and apparatus for determining minority carrier diffusion length in semiconductors

DOEpatents

Moore, Arnold R.

1984-01-01

Method and apparatus are provided for determining the diffusion length of minority carriers in semiconductor material, particularly amorphous silicon which has a significantly small minority carrier diffusion length using the constant magnitude surface-photovoltage (SPV) method. Steady or modulated illumination at several wavelengths provides the light excitation on the surface of the material to generate the SPV. A manually controlled or automatic servo system maintains a constant predetermined value of the SPV for each wavelength. A drop of a transparent electrolyte solution containing redox couples (preferably quinhydrone) having an oxidation-reduction potential (E) in the order of +0.6 to -1.65 volts couples the SPV to a measurement system. The drop of redox couple solution functions to create a liquid Schottky barrier at the surface of the material. Illumination light is passed through a transparent rod supported over the surface and through the drop of transparent electrolyte. The drop is held in the gap between the rod and the surface. Steady red light is also used as an optical bias to reduce deleterious space-charge effects that occur in amorphous silicon.

Correlation effects and electronic properties of Cr-substituted SZn with an intermediate band.

PubMed

Tablero, C

2005-09-15

A study using first principles of the electronic properties of S32Zn31Cr, a material derived from the SZn host semiconductor where a Cr atom has been substituted for each of the 32 Zn atoms, is presented. This material has an intermediate band sandwiched between the valence and conduction bands of the host semiconductor, which in a formal band-theoretic picture is metallic because the Fermi energy is located within the impurity band. The potential technological application of these materials is that when they are used to absorb photons in solar cells, the efficiency increases significantly with respect to the host semiconductor. An analysis of the gaps, bandwidths, density of states, total and orbital charges, and electronic density is carried out. The main effects of the local-density approximation with a Hubbard term corrections are an increase in the bandwidth, a modification of the relative composition of the five d and p transition-metal orbitals, and a splitting of the intermediate band. The results demonstrate that the main contribution to the intermediate band is the Cr atom. For values of U greater than 6 eV, where U is the empirical Hubbard term U parameter, this band is unfolded, thus creating two bands, a full one below the Fermi energy and an empty one above it, i.e., a metal-insulator transition.

High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites

DOE PAGES

Sutter-Fella, Carolin M.; Li, Yanbo; Amani, Matin; ...

2015-12-21

Hybrid organic-inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low-cost solution processability. Here, we present a two-step low-pressure vapor-assisted solution process to grow high quality homogeneous CH 3NH 3PbI 3-xBr x perovskite films over the full band gap range of 1.6-2.3 eV. Photoluminescence light-in versus light-out characterization techniques are used to provide new insights into the optoelectronic properties of Br-containing hybrid organic-inorganic perovskites as a function of optical carrier injection by employing pump-powers over a 6 orders of magnitude dynamicmore » range. The internal luminescence quantum yield of wide band gap perovskites reaches impressive values up to 30%. This high quantum yield translates into substantial quasi-Fermi level splitting and high "luminescence or optically implied" open-circuit voltage. Most importantly, both attributes, high internal quantum yield and high optically implied open-circuit voltage, are demonstrated over the entire band gap range (1.6 eV ≤ E g ≤ 2.3 eV). These results establish the versatility of Br-containing perovskite semiconductors for a variety of applications and especially for the use as high-quality top cell in tandem photovoltaic devices in combination with industry dominant Si bottom cells. (Figure Presented).« less

Predicting a graphene-like WB4 nanosheet with a double Dirac cone, an ultra-high Fermi velocity and significant gap opening by spin-orbit coupling.

PubMed

Zhang, Chunmei; Jiao, Yalong; Ma, Fengxian; Bottle, Steven; Zhao, Mingwen; Chen, Zhongfang; Du, Aijun

2017-02-15

The zero-band gap nature of graphene prevents it from performing as a semi-conductor in modern electronics. Although various graphene modification strategies have been developed to address this limitation, the very small band gap of these materials and the suppressed charge carrier mobility of the devices developed still significantly hinder graphene's applications. In this work, a two dimensional (2D) WB 4 monolayer, which exhibits a double Dirac cone, was conceived and assessed using density functional theory (DFT) methods, which would provide a sizable band gap while maintaining higher charge mobility with a Fermi velocity of 1.099 × 10 6 m s -1 . Strong spin-orbit-coupling can generate an observable band gap of up to 0.27 eV that primarily originates from the d-orbit of the heavy metal atom W; therefore a 2D WB 4 nanosheet would be operable at room temperature (T = 300 K) and would be a promising candidate to fabricate nanoelectronics in the upcoming post-silicon era. The phonon-spectrum and ab initio molecular dynamics calculations further demonstrate the dynamic and thermal stability of such nanosheets, thus, suggesting a potentially synthesizable Dirac material.

Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic-Inorganic Halide Perovskites.

PubMed

Walsh, Aron

2015-03-19

The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially, CH 3 NH 3 PbI 3 is similar to other thin-film photovoltaic materials: a semiconductor with an optical band gap in the optimal region of the electromagnetic spectrum. Microscopically, the material is more unconventional. Progress in our understanding of the local and long-range chemical bonding of hybrid perovskites is discussed here, drawing from a series of computational studies involving electronic structure, molecular dynamics, and Monte Carlo simulation techniques. The orientational freedom of the dipolar methylammonium ion gives rise to temperature-dependent dielectric screening and the possibility for the formation of polar (ferroelectric) domains. The ability to independently substitute on the A, B, and X lattice sites provides the means to tune the optoelectronic properties. Finally, ten critical challenges and opportunities for physical chemists are highlighted.

Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic–Inorganic Halide Perovskites

PubMed Central

2015-01-01

The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially, CH3NH3PbI3 is similar to other thin-film photovoltaic materials: a semiconductor with an optical band gap in the optimal region of the electromagnetic spectrum. Microscopically, the material is more unconventional. Progress in our understanding of the local and long-range chemical bonding of hybrid perovskites is discussed here, drawing from a series of computational studies involving electronic structure, molecular dynamics, and Monte Carlo simulation techniques. The orientational freedom of the dipolar methylammonium ion gives rise to temperature-dependent dielectric screening and the possibility for the formation of polar (ferroelectric) domains. The ability to independently substitute on the A, B, and X lattice sites provides the means to tune the optoelectronic properties. Finally, ten critical challenges and opportunities for physical chemists are highlighted. PMID:25838846

Optical band gaps of organic semiconductor materials

NASA Astrophysics Data System (ADS)

Costa, José C. S.; Taveira, Ricardo J. S.; Lima, Carlos F. R. A. C.; Mendes, Adélio; Santos, Luís M. N. B. F.

2016-08-01

UV-Vis can be used as an easy and forthright technique to accurately estimate the band gap energy of organic π-conjugated materials, widely used as thin films/composites in organic and hybrid electronic devices such as OLEDs, OPVs and OFETs. The electronic and optical properties, including HOMO-LUMO energy gaps of π-conjugated systems were evaluated by UV-Vis spectroscopy in CHCl3 solution for a large number of relevant π-conjugated systems: tris-8-hydroxyquinolinatos (Alq3, Gaq3, Inq3, Al(qNO2)3, Al(qCl)3, Al(qBr)3, In(qNO2)3, In(qCl)3 and In(qBr)3); triphenylamine derivatives (DDP, p-TTP, TPB, TPD, TDAB, m-MTDAB, NPB, α-NPD); oligoacenes (naphthalene, anthracene, tetracene and rubrene); oligothiophenes (α-2T, β-2T, α-3T, β-3T, α-4T and α-5T). Additionally, some electronic properties were also explored by quantum chemical calculations. The experimental UV-Vis data are in accordance with the DFT predictions and indicate that the band gap energies of the OSCs dissolved in CHCl3 solution are consistent with the values presented for thin films.

Electronic and mechanical properties of ZnX (X = S, Se and Te)—An ab initio study

NASA Astrophysics Data System (ADS)

Verma, Ajay Singh; Sharma, Sheetal; Sarkar, Bimal Kumar; Jindal, Vijay Kumar

2011-12-01

Zinc chalcogenides (ZnX, X = S, Se and Te) have been increasing attention as wide and direct band gap semiconductor for blue and ultraviolet optical devices. This paper analyzes electronic and mechanical properties of these materials by ab initio pseudo-potential method that uses non conserving pseudopotentials in fully nonlocal form, as implemented in SIESTA code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. The calculations are given for band gap, elastic constants (C11, C12 and C44), shear modulus, and Young's modulus. The results are in very good agreement with previous theoretical calculations and available experimental data.

A new superhard carbon allotrope: Orthorhombic C20

NASA Astrophysics Data System (ADS)

Wei, Qun; Zhao, Chenyang; Zhang, Meiguang; Yan, Haiyan; Zhou, Yingjiao; Yao, Ronghui

2018-06-01

A new superhard carbon orthorhombic allotrope oC20 is proposed, which exhibits distinct topologies including C4, C3 and two types of C6 carbon rings. The calculated elastic constants and phonon spectra reveal that oC20 is mechanically and dynamically stable at ambient pressure. The calculated electronic band structure of oC20 shows that it is an indirect band gap semiconductor with a band gap of 4.46 eV. The Vickers hardness of oC20 is 75 GPa. The calculated tensile and shear strength indicate that the weakest tensile strength is 64 GPa and the weakest shear strength is 48 GPa, which means oC20 is a potential superhard material.

Tunable electronic properties of silicene/GaP heterobilayer: Effects of electric field or biaxial tensile strain

NASA Astrophysics Data System (ADS)

Zhang, Peng; Yang, Xibin; Wu, Wei; Tian, Lifen; Cui, Heping; Zheng, Kai; Jiang, Junke; Chen, Xianping; Ye, Huaiyu

2018-05-01

We systematically investigate the electronic properties the two-dimensional (2D) silicene/GaP heterobilayer by using density functional theory calculations. We find the silicene and GaP monolayer are bounded to each other via orbital hybridization, and the charge redistribution occurring at the silicene/GaP interface leads to the opening of a direct energy band gap of about 0.997 eV in silicene. Importantly, by applying external electric field, the band structure of silicene/GaP heterostructure can be effectively modulated, and a semiconductor-metal transition even emerges. These intriguing properties make the silicene/GaP heterobilayer a promising 2D material for future electronics and strain sensors.

Pathway to oxide photovoltaics via band-structure engineering of SnO

DOE PAGES

Peng, Haowei; Bikowski, Andre; Zakutayev, Andriy; ...

2016-10-04

All-oxide photovoltaics could open rapidly scalable manufacturing routes, if only oxide materials with suitable electronic and optical properties were developed. SnO has exceptional doping and transport properties among oxides, but suffers from a strongly indirect band gap. Here, we address this shortcoming by band-structure engineering through isovalent but heterostructural alloying with divalent cations (Mg, Ca, Sr, and Zn). Furthermore, using first-principles calculations, we show that suitable band gaps and optical properties close to that of direct semiconductors are achievable, while the comparatively small effective masses are preserved in the alloys. Initial thin film synthesis and characterization support the feasibility ofmore » the approach.« less

Theoretical predictions on the electronic structure and charge carrier mobility in 2D Phosphorus sheets

PubMed Central

Xiao, Jin; Long, Mengqiu; Zhang, Xiaojiao; Ouyang, Jun; Xu, Hui; Gao, Yongli

2015-01-01

We have investigated the electronic structure and carrier mobility of four types of phosphorous monolayer sheet (α-P, β-P,γ-P and δ-P) using density functional theory combined with Boltzmann transport method and relaxation time approximation. It is shown that α-P, β-P and γ-P are indirect gap semiconductors, while δ-P is a direct one. All four sheets have ultrahigh carrier mobility and show anisotropy in-plane. The highest mobility value is ~3 × 105 cm2V−1s−1, which is comparable to that of graphene. Because of the huge difference between the hole and electron mobilities, α-P, γ-P and δ-P sheets can be considered as n-type semiconductors, and β-P sheet can be considered as a p-type semiconductor. Our results suggest that phosphorous monolayer sheets can be considered as a new type of two dimensional materials for applications in optoelectronics and nanoelectronic devices. PMID:26035176

Impurity-induced deep centers in Tl 6SI 4

DOE PAGES

Shi, Hongliang; Lin, Wenwen; Kanatzidis, Mercouri G.; ...

2017-04-13

Tl 6SI 4 is a promising material for room-temperature semiconductor radiation detection applications. The history of the development of semiconductor radiation detection materials has demonstrated that impurities strongly affect the carrier transport and that material purification is a critically important step in improving the carrier transport and thereby the detector performance. Here, we report combined experimental and theoretical studies of impurities in Tl 6SI 4. Impurity concentrations in Tl 6SI 4 were analyzed by glow discharge mass spectrometry. Purification of the raw material by multi-pass vertical narrow zone refining was found to be effective in reducing the concentrations of mostmore » impurities. Density functional theory calculations were also performed to study the trapping levels introduced by the main impurities detected in experiments. We show that, among dozens of detected impurities, most are either electrically inactive or shallow. In the purified Tl 6SI 4 sample, only Bi has a significant concentration (0.2 ppm wt) and introduces deep electron trapping levels in the band gap. Lastly, improvement of the purification processes is expected to further reduce the impurity concentrations and their impact on carrier transport in Tl 6SI 4, leading to improved detector performance.« less

Zero-gap semiconductor to excitonic insulator transition in Ta2NiSe5

PubMed Central

Lu, Y. F.; Kono, H.; Larkin, T. I.; Rost, A. W.; Takayama, T.; Boris, A. V.; Keimer, B.; Takagi, H.

2017-01-01

The excitonic insulator is a long conjectured correlated electron phase of narrow-gap semiconductors and semimetals, driven by weakly screened electron–hole interactions. Having been proposed more than 50 years ago, conclusive experimental evidence for its existence remains elusive. Ta2NiSe5 is a narrow-gap semiconductor with a small one-electron bandgap EG of <50 meV. Below TC=326 K, a putative excitonic insulator is stabilized. Here we report an optical excitation gap Eop ∼0.16 eV below TC comparable to the estimated exciton binding energy EB. Specific heat measurements show the entropy associated with the transition being consistent with a primarily electronic origin. To further explore this physics, we map the TC–EG phase diagram tuning EG via chemical and physical pressure. The dome-like behaviour around EG∼0 combined with our transport, thermodynamic and optical results are fully consistent with an excitonic insulator phase in Ta2NiSe5. PMID:28205553

Semiconductor structure and recess formation etch technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Bin; Sun, Min; Palacios, Tomas Apostol

2017-02-14

A semiconductor structure has a first layer that includes a first semiconductor material and a second layer that includes a second semiconductor material. The first semiconductor material is selectively etchable over the second semiconductor material using a first etching process. The first layer is disposed over the second layer. A recess is disposed at least in the first layer. Also described is a method of forming a semiconductor structure that includes a recess. The method includes etching a region in a first layer using a first etching process. The first layer includes a first semiconductor material. The first etching processmore » stops at a second layer beneath the first layer. The second layer includes a second semiconductor material.« less

Semiconductor quantum dot scintillation under gamma-ray irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Letant, S E; Wang, T

2006-08-23

We recently demonstrated the ability of semiconductor quantum dots to convert alpha radiation into visible photons. In this letter, we report on the scintillation of quantum dots under gamma-ray irradiation, and compare the energy resolution of the 59 keV line of Americium 241 obtained with our quantum dot-glass nanocomposite material to that of a standard sodium iodide scintillator. A factor 2 improvement is demonstrated experimentally and interpreted theoretically using a combination of energy-loss and photon transport models. These results demonstrate the potential of quantum dots for room-temperature gamma-ray detection, which has applications in medical imaging, environmental monitoring, as well asmore » security and defense. Present technology in gamma radiation detection suffers from flexibility and scalability issues. For example, bulk Germanium provides fine energy resolution (0.2% energy resolution at 1.33 MeV) but requires operation at liquid nitrogen temperature. On the other hand, Cadmium-Zinc-Telluride is a good room temperature detector ( 1% at 662 keV) but the size of the crystals that can be grown is limited to a few centimeters in each direction. Finally, the most commonly used scintillator, Sodium Iodide (NaI), can be grown as large crystals but suffers from a lack of energy resolution (7% energy resolution at 662 keV). Recent advancements in nanotechnology6-10 have provided the possibility of controlling materials synthesis at the molecular level. Both morphology and chemical composition can now be manipulated, leading to radically new material properties due to a combination of quantum confinement and surface to volume ratio effects. One of the main consequences of reducing the size of semiconductors down to nanometer dimensions is to increase the energy band gap, leading to visible luminescence, which suggests that these materials could be used as scintillators. The visible band gap of quantum dots would also ensure both efficient photon counting (better coupling with photomultipliers optimized for the visible region), and high photon output (smaller individual photon energy results in more photons produced) at room temperature, which is essential for effective Poisson counting (the energy resolution {Delta}E/E is inversely proportional to the square root of the number of photons collected).« less

Design of BAs-AlN monolayered honeycomb heterojunction structures: A first-principles study

NASA Astrophysics Data System (ADS)

Camacho-Mojica, Dulce C.; López-Urías, Florentino

2016-04-01

BAs and AlN are semiconductor materials with an indirect and direct gap respectively in the bulk phase. Recently, electronic calculations have demonstrated that a single-layer or few layers of BAs and AlN exhibit a graphite-like structure with interesting electronic properties. In this work, infinite sheets single-layer heterojunction structures based on alternated strips with honeycomb BAs and AlN layers are investigated using first-principles density functional theory calculations. Optimized geometries, density of states, band-gaps, formation energies, and wave functions are studied for different strip widths joined along zigzag and armchair edges. Results in optimized heterojunction geometries revealed that BAs narrow strips exhibit a corrugation effect due to a lattice mismatch. It was found that zigzag heterojunctions are more energetically favored than armchair heterojunctions. Furthermore, the formation energy presents a maximum at the point where the heterojunction becomes a planar structure. Electronic charge density results yielded a more ionic behavior in Alsbnd N bonds than the Bsbnd As bonds in accordance with monolayer results. It was observed that the conduction band minimum for both heterojunctions exhibit confined states located mainly at the entire AlN strips whereas the valence band maximum exhibits confined states located mainly at BAs strips. We expect that the present investigation will motivate more experimental and theoretical studies on new layered materials made of III-V semiconductors.

Insights on semiconductor-metal transition in indium-doped zinc oxide from x-ray photoelectron spectroscopy, time-of-flight secondary ion mass spectrometry and x-ray diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saw, K. G., E-mail: kgsaw@usm.my; Aznan, N. M., E-mail: nanieaz1004@gmail.com; Yam, F. K., E-mail: yamfk@yahoo.com

2016-07-06

ZnO thin films doped with various amounts of In impurities were prepared by magnetron sputtering at a substrate temperature of 150°C. The shift in optical bandgap of the In-doped ZnO films is studied as a function of carrier concentration. Nominally doped ZnO films exhibit an increase in the measured optical band gap known as the Burstein-Moss effect. Dominant band gap narrowing is observed with increased doping. XPS and TOFSIMS analyses confirm that In is incorporated in the ZnO material. The In 3d peaks show that no metallic In is present as a result of heavy doping. The XRD phase analysismore » shows a preferential c-axis growth but a shift of the ZnO (002) peak to lower 2-theta values with increasing FWHM as the carrier concentration increases indicates the decline in the quality of crystallinity. An elongation of the c lattice constant is also observed and is likely to be caused by intersitital In as the amount of In dopants increases. The incorporation of In induces a semiconductor-metal transition between the carrier concentrations of 3.58 – 5.61×10{sup 19} cm{sup −3} and structural changes in the ZnO host material.« less

Graphene-insulator-semiconductor capacitors as superior test structures for photoelectric determination of semiconductor devices band diagrams

NASA Astrophysics Data System (ADS)

Piskorski, K.; Passi, V.; Ruhkopf, J.; Lemme, M. C.; Przewlocki, H. M.

2018-05-01

We report on the advantages of using Graphene-Insulator-Semiconductor (GIS) instead of Metal-Insulator-Semiconductor (MIS) structures in reliable and precise photoelectric determination of the band alignment at the semiconductor-insulator interface and of the insulator band gap determination. Due to the high transparency to light of the graphene gate in GIS structures large photocurrents due to emission of both electrons and holes from the substrate and negligible photocurrents due to emission of carriers from the gate can be obtained, which allows reliable determination of barrier heights for both electrons, Ee and holes, Eh from the semiconductor substrate. Knowing the values of both Ee and Eh allows direct determination of the insulator band gap EG(I). Photoelectric measurements were made of a series of Graphene-SiO2-Si structures and an example is shown of the results obtained in sequential measurements of the same structure giving the following barrier height values: Ee = 4.34 ± 0.01 eV and Eh = 4.70 ± 0.03 eV. Based on this result and results obtained for other structures in the series we conservatively estimate the maximum uncertainty of both barrier heights estimations at ± 0.05 eV. This sets the SiO2 band gap estimation at EG(I) = 7.92 ± 0.1 eV. It is shown that widely different SiO2 band gap values were found by research groups using various determination methods. We hypothesize that these differences are due to different sensitivities of measurement methods used to the existence of the SiO2 valence band tail.

Tailoring the graphene/silicon carbide interface for monolithic wafer-scale electronics.

PubMed

Hertel, S; Waldmann, D; Jobst, J; Albert, A; Albrecht, M; Reshanov, S; Schöner, A; Krieger, M; Weber, H B

2012-07-17

Graphene is an outstanding electronic material, predicted to have a role in post-silicon electronics. However, owing to the absence of an electronic bandgap, graphene switching devices with high on/off ratio are still lacking. Here in the search for a comprehensive concept for wafer-scale graphene electronics, we present a monolithic transistor that uses the entire material system epitaxial graphene on silicon carbide (0001). This system consists of the graphene layer with its vanishing energy gap, the underlying semiconductor and their common interface. The graphene/semiconductor interfaces are tailor-made for ohmic as well as for Schottky contacts side-by-side on the same chip. We demonstrate normally on and normally off operation of a single transistor with on/off ratios exceeding 10(4) and no damping at megahertz frequencies. In its simplest realization, the fabrication process requires only one lithography step to build transistors, diodes, resistors and eventually integrated circuits without the need of metallic interconnects.

Wavefunction Properties and Electronic Band Structures of High-Mobility Semiconductor Nanosheet MoS2

NASA Astrophysics Data System (ADS)

Baik, Seung Su; Lee, Hee Sung; Im, Seongil; Choi, Hyoung Joon; Ccsaemp Team; Edl Team

2014-03-01

Molybdenum disulfide (MoS2) nanosheet is regarded as one of the most promising alternatives to the current semiconductors due to its significant band-gap and electron-mobility enhancement upon exfoliating. To elucidate such thickness-dependent properties, we have studied the electronic band structures of bulk and monolayer MoS2 by using the first-principles density-functional method as implemented in the SIESTA code. Based on the wavefunction analyses at the conduction band minimum (CBM) points, we have investigated possible origins of mobility difference between bulk and monolayer MoS2. We provide formation energies of substitutional impurities at the Mo and S sites, and discuss feasible electron sources which may induce a significant difference in the carrier lifetime. This work was supported by NRF of Korea (Grant Nos. 2009-0079462 and 2011-0018306), Nano-Material Technology Development Program (2012M3a7B4034985), and KISTI supercomputing center (Project No. KSC-2013-C3-008). Center for Computational Studies of Advanced Electronic Material Properties.

Computational discovery of ferromagnetic semiconducting single-layer CrSnTe 3

DOE PAGES

Zhuang, Houlong L.; Xie, Yu; Kent, P. R. C.; ...

2015-07-06

Despite many single-layer materials being reported in the past decade, few of them exhibit magnetism. Here we perform first-principles calculations using accurate hybrid density functional methods (HSE06) to predict that single-layer CrSnTe 3 (CST) is a ferromagnetic semiconductor, with band gaps of 0.9 and 1.2 eV for the majority and minority spin channels, respectively. We determine the Curie temperature as 170 K, significantly higher than that of single-layer CrSiTe 3 (90K) and CrGeTe 3 (130 K). This is due to the enhanced ionicity of the Sn-Te bond, which in turn increases the superexchange coupling between the magnetic Cr atoms. Wemore » further explore the mechanical and dynamical stability and strain response of this single-layer material for possible epitaxial growth. Lastly, our study provides an intuitive approach to understand and design novel single-layer magnetic semiconductors for a wide range of spintronics and energy applications.« less

Off-Resonance Photosensitization of a Photorefractive Polymer Composite Using PbS Nanocrystals

DOE PAGES

Moon, Jong-Sik; Liang, Yichen; Stevens, Tyler E.; ...

2015-05-26

The photosensitization of photorefractive polymeric composites for operation at 633 nm is accomplished through the inclusion of narrow band gap semiconductor nanocrystals composed of PbS. Unlike previous studies involving photosensitization of photorefractive polymer composites with inorganic nanocrystals, we employ an off-resonance approach where the first excitonic transition associated with the PbS nanocrystals lies at ~1220 nm and not the wavelength of operation. Using this methodology, internal diffraction efficiencies exceeding 82%, two-beam-coupling gain coefficients of 211 cm –1, and response times of 34 ms have been observed, representing some of the best figures of merit reported for this class of materials.more » Furthermore, these data demonstrate the ability of semiconductor nanocrystals to compete effectively with traditional organic photosensitizers. In addition to superior performance, this approach also offers an inexpensive and easy means by which to photosensitize composite materials. Additionally, the photoconductive characteristics of the composites used for this study will also be considered.« less

Characterization of hydrothermally synthesized SnS nanoparticles for solar cell application

NASA Astrophysics Data System (ADS)

Rajwar, Birendra Kumar; Sharma, Shailendra Kumar

2018-05-01

In the present study, SnS nanoparticles were synthesized by simple hydrothermal method using stannous chloride and thiourea as tin (Sn) and sulfur (S) precursor respectively. Synthesized nanoparticles were characterized by X-ray diffraction (XRD), Field Emission Scanning Electron Microscopy and UV-Vis Spectroscopy techniques. XRD pattern reveals that as-prepared nanoparticles exhibit orthorhombic structure. Average particles size was calculated using Scherrer's formula and found to be 23 nm. FESEM image shows that the as-prepared nanoparticles are in plate like structure. Direct optical band gap (Eg) of as-synthesized nanoparticles was calculated through UV-Vis Spectroscopy measurement and found to be 1.34 eV, which is near to optimum need for photovoltaic solar energy conversion (1.5 eV). Thus this SnS, narrowband gap semiconductor material can be applied as an alternative absorber material for solar cell application.

A novel multi-level IC-compatible surface microfabrication technology for MEMS with independently controlled lateral and vertical submicron transduction gaps

NASA Astrophysics Data System (ADS)

Cicek, Paul-Vahe; Elsayed, Mohannad; Nabki, Frederic; El-Gamal, Mourad

2017-11-01

An above-IC compatible multi-level MEMS surface microfabrication technology based on a silicon carbide structural layer is presented. The fabrication process flow provides optimal electrostatic transduction by allowing the creation of independently controlled submicron vertical and lateral gaps without the need for high resolution lithography. Adopting silicon carbide as the structural material, the technology ensures material, chemical and thermal compatibility with modern semiconductor nodes, reporting the lowest peak processing temperature (i.e. 200 °C) of all comparable works. This makes this process ideally suited for integrating capacitive-based MEMS directly above standard CMOS substrates. Process flow design and optimization are presented in the context of bulk-mode disk resonators, devices that are shown to exhibit improved performance with respect to previous generation flexural beam resonators, and that represent relatively complex MEMS structures. The impact of impending improvements to the fabrication technology is discussed.

A survey of acceptor dopants for β-Ga2O3

NASA Astrophysics Data System (ADS)

Lyons, John L.

2018-05-01

With a wide band gap, high critical breakdown voltage and commercially available substrates, Ga2O3 is a promising material for next-generation power electronics. Like most wide-band-gap semiconductors, obtaining better control over its electrical conductivity is critically important, but has proven difficult to achieve. Although efficient p-type doping in Ga2O3 is not expected, since theory and experiment indicate the self-trapping of holes, the full development of this material will require a better understanding of acceptor dopants. Here the properties of group 2, group 5 and group 12 acceptor impurities in β-Ga2O3 are explored using hybrid density functional calculations. All impurities are found to exhibit acceptor transition levels above 1.3 eV. After examining formation energies as a function of chemical potential, Mg (followed closely by Be) is determined to be the most stable acceptor species.

Structural complexity and wide application of two-dimensional S/O type antimonene

NASA Astrophysics Data System (ADS)

Li, T. T.; He, C.; Zhang, W. X.

2018-05-01

Inspired by stable two-dimensional antimonene phases, two new allotropes (S/O and tricycle) antimonenes have been predicted by first-principles calculations in this paper. S/O type antimonene possesses remarkably thermodynamical and dynamical stability, which are comparable to that of buckled type antimonene. The results indicate that S/O type antimonene is a direct band gap semiconductor with a band gap of 2.314 eV and the electronic properties could be effectively tuned by the in-plane strain. In order to explore the potential application, the mechanical properties and optical properties of S/O type antimonene are also extensively studied. It is found the S/O type antimonene is an anisotropic material by the method of analyzing the linear Poisson's ratios and the phonon band structure. These systematical analyses show that S/O type antimonene is a new 2D material with tunable electronic properties, excellent mechanical and optical properties.

Ultra-Smooth ZnS Films Grown on Silicon via Pulsed Laser Deposition

NASA Astrophysics Data System (ADS)

Reidy, Christopher; Tate, Janet

2011-10-01

Ultra-smooth, high quality ZnS films were grown on (100) and (111) oriented Si wafers via pulsed laser deposition with a KrF excimer laser in UHV (10-9 Torr). The resultant films were examined with optical spectroscopy, electron diffraction, and electron probe microanalysis. The films have an rms roughness of ˜1.5 nm, and the film stoichiometry is approximately Zn:S :: 1:0.87. Additionally, each film exhibits an optical interference pattern which is not a function of probing location on the sample, indicating excellent film thickness uniformity. Motivation for high-quality ZnS films comes from a proposed experiment to measure carrier amplification via impact ionization at the boundary between a wide-gap and a narrow-gap semiconductor. If excited charge carriers in a sufficiently wide-gap harvester can be extracted into a narrow-gap host material, impact ionization may occur. We seek near-perfect interfaces between ZnS, with a direct gap between 3.3 and 3.7 eV, and Si, with an indirect gap of 1.1 eV.

A theoretical study of heterojunction and graded band gap type solar cells

NASA Technical Reports Server (NTRS)

Sutherland, J. E.; Hauser, J. R.

1977-01-01

A computer program was designed for the analysis of variable composition solar cells and applied to several proposed solar cell structures using appropriate semiconductor materials. The program simulates solar cells made of a ternary alloy of two binary semiconductors with an arbitrary composition profile, and an abrupt or Gaussian doping profile of polarity n-on-p or p-on-n with arbitrary doping levels. Once the device structure is specified, the program numerically solves a complete set of differential equations and calculates electrostatic potential, quasi-Fermi levels, carrier concentrations and current densities, total current density and efficiency as functions of terminal voltage and position within the cell. These results are then recorded by computer in tabulated or plotted form for interpretation by the user.

Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

NASA Astrophysics Data System (ADS)

He, Jiangang; Franchini, Cesare

2017-11-01

In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter α by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization method and making use of the relation \

Controlling the stoichiometry and doping of semiconductor materials

DOEpatents

Albin, David; Burst, James; Metzger, Wyatt; Duenow, Joel; Farrell, Stuart; Colegrove, Eric

2016-08-16

Methods for treating a semiconductor material are provided. According to an aspect of the invention, the method includes annealing the semiconductor material in the presence of a compound that includes a first element and a second element. The first element provides an overpressure to achieve a desired stoichiometry of the semiconductor material, and the second element provides a dopant to the semiconductor material.

Single layer of MX3(M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

NASA Astrophysics Data System (ADS)

Jin, Yingdi; Li, Xingxing; Yang, Jinlong

A serial of two dimensional titanium and zirconium trichalcogenides nanosheets MX3 (M=Ti, Zr; X=S, Se, Te) are investigated based on first-principles calculations. The evaluated low cleavage energy indicates that stable two dimensional monolayers can be exfoliated from their bulk crystals in experiment. Electronic studies reveal very rich electronic properties in these monolayers, including metallic TiTe3 and ZrTe3, direct band gap semiconductor TiS3 and indirect band gap semiconductors TiSe3, ZrS3 and ZrSe3. The band gaps of all the semiconductors are between 0.57~1.90 eV, which implies their potential applications in nano-electronics. And the calculated effective masses demonstrate highly anisotropic conduction properties for all the semiconductors. Optically, TiS3 and TiSe3 monolayers exhibit good light absorption in the visible and near-infrared region respectively, indicating their potential applications in optical devices. In particular, the highly anisotropic optical absorption of TiS3 monolayer suggests it could be used in designing nano optical waveguide polarizers.

Frequency dispersion of capacitance-voltage characteristics in wide bandgap semiconductor-electrolyte junctions

NASA Astrophysics Data System (ADS)

Frolov, D. S.; Zubkov, V. I.

2016-12-01

The frequency dispersion of capacitance-voltage characteristics and derived charge carrier concentration with application to the junction between an electrolyte and wide band-gap semiconductors are investigated. To expand the measurement frequency range, the precision LCR-meter Agilent E4980A was connected to the electrochemical cell ECVPro Nanometrics via a specially designed switch unit. The influence of series resistance and degree of dopant ionization on the frequency dispersion of CV-measured characteristics are discussed. It was shown that in wide band-gap semiconductors one can get both total and ionized dopant concentration, depending on the test frequency choice for capacitance measurements.

Stabilization of Wide Band-Gap p-Type Wurtzite MnTe Thin Films on Amorphous Substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zakutayev, Andriy A; Siol, Sebastian; Han, Yanbing

An important challenge in the development of optoelectronic devices for energy conversion applications is the search for suitable p-type contact materials. For example, p-type MnTe would be a promising alternative back contact to due to their chemical compatibility, but at normal conditions it has too narrow band gap due to octahedrally coordinated nickeline (NC) structure. The tetrahedrally coordinated wurtzite (WZ) polymorph of MnTe has not been reported, but it is especially interesting due to its predicted wider band gap, and because of better structural compatibility with CdTe and related II-VI semiconductor materials. Here, we report on the stabilization of WZ-MnTemore » thin films on amorphous indium zinc oxide (a-IZO) substrates relevant to photovoltaic applications. Optical spectroscopy of the WZ-MnTe films shows a wide direct band gap of Eg = 2.7 eV, while PES measurements reveal weak p-type doping with the Fermi level 0.6 eV above the valence band maximum. The results of electron microscopy and photoelectron spectroscopy (PES) measurements indicate that the WZ-MnTe is stabilized due to interdiffusion at the interface with IZO. The results of this work introduce a substrate stabilized WZ-MnTe polymorph as a potential p-type contact material candidate for future applications in CdTe devices for solar energy conversion and other optoelectronic technologies.« less

MBE growth and processing of III/V-nitride semiconductor thin film structures: Growth of gallium indium arsenic nitride and nano-machining with focused ion beam and electron beam

NASA Astrophysics Data System (ADS)

Park, Yeonjoon

The advanced semiconductor material InGaAsN was grown with nitrogen plasma assisted Molecular Beam Epitaxy (MBE). The InGaAsN layers were characterized with High Resolution X-ray Diffraction (HRXDF), Atomic Fore Microscope (AFM), X-ray Photoemission Spectroscopy (XPS) and Photo-Luminescence (PL). The reduction of the band gap energy was observed with the incorporation of nitrogen and the lattice matched condition to the GaAs substrate was achieved with the additional incorporation of indium. A detailed investigation was made for the growth mode changes from planar layer-by-layer growth to 3D faceted growth with a higher concentration of nitrogen. A new X-ray diffraction analysis was developed and applied to the MBE growth on GaAs(111)B, which is one of the facet planes of InGaAsN. As an effort to enhance the processing tools for advanced semiconductor materials, gas assisted Focused Ion Beam (FIB) vertical milling was performed on GaN. The FIB processed area shows an atomically flat surface, which is good enough for the fabrication of Double Bragg Reflector (DBR) mirrors for the Blue GaN Vertical Cavity Surface Emitting Laser (VCSEL) Diodes. An in-situ electron beam system was developed to combine the enhanced lithographic processing capability with the atomic layer growth capability by MBE. The electron beam system has a compensation capability against substrate vibration and thermal drift. In-situ electron beam lithography was performed with the low pressure assisting gas. The advanced processing and characterization methods developed in this thesis will assist the development of superior semiconductor materials for the future.

Structural, Electronic, and Thermodynamic Properties of Tetragonal t-SixGe3−xN4

PubMed Central

Han, Chenxi; Chai, Changchun; Fan, Qingyang; Yang, Jionghao; Yang, Yintang

2018-01-01

The structural, mechanical, anisotropic, electronic, and thermal properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 in the tetragonal phase are systematically investigated in the present work. The mechanical stability is proved by the elastic constants of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4. Moreover, they all demonstrate brittleness, because B/G < 1.75, and v < 0.26. The elastic anisotropy of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 is characterized by Poisson’s ratio, Young’s modulus, the percentage of elastic anisotropy for bulk modulus AB, the percentage of elastic anisotropy for shear modulus AG, and the universal anisotropic index AU. The electronic structures of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are all wide band gap semiconductor materials, with band gaps of 4.26 eV, 3.94 eV, 3.83 eV, and 3.25 eV, respectively, when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. Moreover, t-Ge3N4 is a quasi-direct gap semiconductor material. The thermodynamic properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are investigated utilizing the quasi-harmonic Debye model. The effects of temperature and pressure on the thermal expansion coefficient, heat capacity, Debye temperature, and Grüneisen parameters are discussed in detail. PMID:29518943

Internal Photoemission at Interaces of ALD TaiOx Insulating Layers Deposited on Si, InP and In0.53Ga0.47As

NASA Astrophysics Data System (ADS)

Chou, H. Y.; Afanas'ev, V. V.; Thoan, N. H.; Adelmann, C.; Lin, H. C.; Houssa, M.; Stesmans, A.

2012-12-01

Electrical analysis of interfaces of (100)Si, (100)InP, and (100)In0.53Ga0.47As with TaSiOx (Ta/Si≈1) films atomic-layer deposited using SiCl4, TaCl5, and H2O precursors suggests Ta silicate as a good insulating and surface passivating layer on all three semiconductors. However, when a positive voltage is applied to the top metal electrode in a metal/ TaSiOx /semiconductor configuration, considerable hysteresis of the capacitance-voltage curves, both at 300 and 77 K, is universally observed indicating electron injection and trapping in the insulator. To shed some light on the origin of this charge instability, we analyzed interface band alignment of the studied interfaces using the spectroscopies of internal photoemission and photoconductivity measurements. The latter reveals that independently of the semiconductor substrate material, TaSiOx layers exhibit a bandgap of only 4.5±0.1 eV, typical for a Ta2O5 network. The density of electron states associated with this narrow-gap network may account for the enhanced electron injection and trapping. Furthermore, while a sufficiently high energy barrier for electrons between Si and TaSiOx (3.1±0.1 eV) is found, much lower IPE thresholds are encountered at the (100)InP/TaSiOx and (100) In0.53Ga0.47As/TaSiOx interfaces, i.e., 2.4 and 2.0 eV, respectively. The lower barrier may be related by the formation of narrow-gap In-rich interlayers between AIIIBV semiconductors and TaSiOx.

Internal Photoemission at Interfaces of ALD TaSiOx Insulating Layers Deposited on Si, InP and In0.53Ga0.47As

NASA Astrophysics Data System (ADS)

Y Chou, H.; Afanas'ev, V. V.; Thoan, N. H.; Adelmann, C.; Lin, H. C.; Houssa, M.; Stesmans, A.

2012-10-01

Electrical analysis of interfaces of (100)Si, (100)InP, and (100)In0.53Ga0.47As with TaSiOx (Ta/Si≈1) films atomic-layer deposited using SiCl4, TaCl5, and H2O precursors suggests Ta silicate as a good insulating and surface passivating layer on all three semiconductors. However, when a positive voltage is applied to the top metal electrode in a metal/ TaSiOx /semiconductor configuration, considerable hysteresis of the capacitance-voltage curves, both at 300 and 77 K, is universally observed indicating electron injection and trapping in the insulator. To shed some light on the origin of this charge instability, we analyzed interface band alignment of the studied interfaces using the spectroscopies of internal photoemission and photoconductivity measurements. The latter reveals that independently of the semiconductor substrate material, TaSiOx layers exhibit a bandgap of only 4.5±0.1 eV, typical for a Ta2O5 network. The density of electron states associated with this narrow-gap network may account for the enhanced electron injection and trapping. Furthermore, while a sufficiently high energy barrier for electrons between Si and TaSiOx (3.1±0.1 eV) is found, much lower IPE thresholds are encountered at the (100)InP/TaSiOx and (100) In0.53Ga0.47As/TaSiOx interfaces, i.e., 2.4 and 2.0 eV, respectively. The lower barrier may be related by the formation of narrow-gap In-rich interlayers between AIIIBV semiconductors and TaSiOx.

Variable temperature semiconductor film deposition

DOEpatents

Li, X.; Sheldon, P.

1998-01-27

A method of depositing a semiconductor material on a substrate is disclosed. The method sequentially comprises (a) providing the semiconductor material in a depositable state such as a vapor for deposition on the substrate; (b) depositing the semiconductor material on the substrate while heating the substrate to a first temperature sufficient to cause the semiconductor material to form a first film layer having a first grain size; (c) continually depositing the semiconductor material on the substrate while cooling the substrate to a second temperature sufficient to cause the semiconductor material to form a second film layer deposited on the first film layer and having a second grain size smaller than the first grain size; and (d) raising the substrate temperature, while either continuing or not continuing to deposit semiconductor material to form a third film layer, to thereby anneal the film layers into a single layer having favorable efficiency characteristics in photovoltaic applications. A preferred semiconductor material is cadmium telluride deposited on a glass/tin oxide substrate already having thereon a film layer of cadmium sulfide.

Variable temperature semiconductor film deposition

DOEpatents

Li, Xiaonan; Sheldon, Peter

1998-01-01

A method of depositing a semiconductor material on a substrate. The method sequentially comprises (a) providing the semiconductor material in a depositable state such as a vapor for deposition on the substrate; (b) depositing the semiconductor material on the substrate while heating the substrate to a first temperature sufficient to cause the semiconductor material to form a first film layer having a first grain size; (c) continually depositing the semiconductor material on the substrate while cooling the substrate to a second temperature sufficient to cause the semiconductor material to form a second film layer deposited on the first film layer and having a second grain size smaller than the first grain size; and (d) raising the substrate temperature, while either continuing or not continuing to deposit semiconductor material to form a third film layer, to thereby anneal the film layers into a single layer having favorable efficiency characteristics in photovoltaic applications. A preferred semiconductor material is cadmium telluride deposited on a glass/tin oxide substrate already having thereon a film layer of cadmium sulfide.

Polarization-induced Zener tunnel junctions in wide-band-gap heterostructures.

PubMed

Simon, John; Zhang, Ze; Goodman, Kevin; Xing, Huili; Kosel, Thomas; Fay, Patrick; Jena, Debdeep

2009-07-10

The large electronic polarization in III-V nitrides allows for novel physics not possible in other semiconductor families. In this work, interband Zener tunneling in wide-band-gap GaN heterojunctions is demonstrated by using polarization-induced electric fields. The resulting tunnel diodes are more conductive under reverse bias, which has applications for zero-bias rectification and mm-wave imaging. Since interband tunneling is traditionally prohibitive in wide-band-gap semiconductors, these polarization-induced structures and their variants can enable a number of devices such as multijunction solar cells that can operate under elevated temperatures and high fields.

Optical phonon effect in quasi-one-dimensional semiconductor quantum wires: Band-gap renormalization

NASA Astrophysics Data System (ADS)

Dan, Nguyen Trung; Bechstedt, F.

1996-02-01

We present theoretical studies of dynamical screening in quasi-one-dimensional semiconductor quantum wires including electron-electron and electron-LO-phonon interactions. Within the random-phase approximation we obtain analytical expressions for screened interaction potentials. These expressions can be used to calculate the band-gap renormalization of quantum wires, which depends on the free-carrier density and temperature. We find that the optical phonon interaction effect plays a significant role in band-gap renormalization of quantum wires. The numerical results are compared with some recent experiment measurements as well as available theories.

Probing the density of trap states in the middle of the bandgap using ambipolar organic field-effect transistors

NASA Astrophysics Data System (ADS)

Häusermann, Roger; Chauvin, Sophie; Facchetti, Antonio; Chen, Zhihua; Takeya, Jun; Batlogg, Bertram

2018-04-01

The number of trap states in the band gap of organic semiconductors directly influences the charge transport as well as the threshold and turn-on voltage. Direct charge transport measurements have been used until now to probe the trap states rather close to the transport level, whereas their number in the middle of the band gap has been elusive. In this study, we use PDIF-CN2, a well known n-type semiconductor, together with vanadium pentoxide electrodes to build ambipolar field-effect transistors. Employing three different methods, we study the density of trap states in the band gap of the semiconductor. These methods give consistent results, and no pool of defect states was found. Additionally, we show first evidence that the number of trap states close to the transport level is correlated with the number of traps in the middle of the band-gap, meaning that a high number of trap states close to the transport level also implies a high number of trap states in the middle of the band gap. This points to a common origin of the trap states over a wide energy range.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sutter-Fella, Carolin M.; Li, Yanbo; Amani, Matin

Hybrid organic-inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low-cost solution processability. Here, we present a two-step low-pressure vapor-assisted solution process to grow high quality homogeneous CH 3NH 3PbI 3-xBr x perovskite films over the full band gap range of 1.6-2.3 eV. Photoluminescence light-in versus light-out characterization techniques are used to provide new insights into the optoelectronic properties of Br-containing hybrid organic-inorganic perovskites as a function of optical carrier injection by employing pump-powers over a 6 orders of magnitude dynamicmore » range. The internal luminescence quantum yield of wide band gap perovskites reaches impressive values up to 30%. This high quantum yield translates into substantial quasi-Fermi level splitting and high "luminescence or optically implied" open-circuit voltage. Most importantly, both attributes, high internal quantum yield and high optically implied open-circuit voltage, are demonstrated over the entire band gap range (1.6 eV ≤ E g ≤ 2.3 eV). These results establish the versatility of Br-containing perovskite semiconductors for a variety of applications and especially for the use as high-quality top cell in tandem photovoltaic devices in combination with industry dominant Si bottom cells. (Figure Presented).« less

Device Performance and Reliability Improvements of AlGaBN/GaN/Si MOSFET

DTIC Science & Technology

2016-02-04

Metal insulator semiconductor AlGaN /GaN high electron mobility transistors (MISHEMTs) are promising for power device applications due to a lower leakage...current than the conventional Schottky AlGaN/GaN HEMTs.1–3 Among a large number of insulator materials, an Al2O3 dielectric layer, deposited by...atomic layer deposition (ALD), is often employed as the gate insulator because of a large band gap (and the resultant high conduction band offset on

Innovative Long Wavelength Infrared Detector Workshop Proceedings

DTIC Science & Technology

1995-12-01

passivation approaches: - ZnS, S102 - Native ( anodic ) oxide , sulphide or fluoride - Wide-gap HgCd1Te 64 The Hg,.Cd.T Semiconductor Alay Systm...distribution of minor atmospheric gases such as methanle, carbon monoxide and nitrous oxide . & Surface albedo. 9. Snow and ice cover. 10. Outgoing long...bulk-grown Hg,.Cd.Te material: x - uniformity: Ax = ± 0.0005 -, A (77 K, 12.5 ,m) ± 0.1 Am Electrical purity: I x 10" cm-f "* Passivation by anodic

Electroabsorption Spectroscopy Measurements of the Exciton Binding Energy, ElectronHole Reduced Effective Mass, and Band Gap in the Perovskite CHsub3NHsub3PbIsub3

DTIC Science & Technology

2016-07-28

can essentially be described in terms of free carrier generation . KEYWORDS: solar cell, photovoltaic, Franz−Keldysh effect, Wannier exciton, Stark...optoelectronic devices such as lasers,1,2 LEDs,3 and solar cells,4−6 despite requiring only inexpensive and relatively crude processing conditions...compared to current high-performance crystalline semiconductors. The archetypal material, CH3NH3PbI3, has exhibited excellent power con- version

Ab initio Thermal Transport in Compound Semiconductors

DTIC Science & Technology

2013-04-02

upper bound to the thermal conductivities of cubic aluminum-V, gallium -V, and indium-V compounds as limited by anharmonic phonon scattering. The effects...and GaP [red circles (Ref. 51) and red triangles (Ref. 52)]. B. Gallium -V compounds We previously presented results for κL and P for wurtzite GaN and...data was found. We used this approach to examine κL in aluminum-V, gallium -V, and indium-V compounds as well as the technologically important materials

Theory of extrinsic and intrinsic heterojunctions in thermal equilibrium

NASA Technical Reports Server (NTRS)

Von Ross, O.

1980-01-01

A careful analysis of an abrupt heterojunction consisting of two distinct semiconductors either intrinsic or extrinsic is presented. The calculations apply to a one-dimensional, nondegenerate structure. Taking into account all appropriate boundary conditions, it is shown that the intrinsic Fermi level shows a discontinuity at the interface between the two materials which leads to a discontinuity of the valence band edge equal to the difference in the band gap energies of the two materials. The conduction band edge stays continuous however. This result is independent of possible charged interface states and in sharp contrast to the Anderson model. The reasons for this discrepancy are discussed.

Interactions between graphene oxide and wide band gap semiconductors

NASA Astrophysics Data System (ADS)

Kawa, M.; Podborska, A.; Szaciłowski, K.

2016-09-01

The graphene oxide (GO) and GO@TiO2 nanocomposite have been synthesised by using modified Hummers method and ultrasonics respectively. The materials were characterized by using X-ray diffraction, Fourier transform infrared spectroscopy and UV-Vis absorption spectroscopy. It was found that the interaction between GO and TiO2 affects the average interlayer spacing in carbonaceous material. The formation of bonds between various oxygen-containing functional groups and surface of titanium dioxide was investigated. One of them formed between the quinone structures (occur in graphene oxide) and titanium atoms exhibited 1.5 bond order. Furthermore the charge-transfer processes in GO@TiO2 composite were observed.

Absorption of light dark matter in semiconductors

DOE PAGES

Hochberg, Yonit; Lin, Tongyan; Zurek, Kathryn M.

2017-01-01

Semiconductors are by now well-established targets for direct detection of MeV to GeV dark matter via scattering off electrons. We show that semiconductor targets can also detect significantly lighter dark matter via an absorption process. When the dark matter mass is above the band gap of the semiconductor (around an eV), absorption proceeds by excitation of an electron into the conduction band. Below the band gap, multiphonon excitations enable absorption of dark matter in the 0.01 eV to eV mass range. Energetic dark matter particles emitted from the sun can also be probed for masses below an eV. We derivemore » the reach for absorption of a relic kinetically mixed dark photon or pseudoscalar in germanium and silicon, and show that existing direct detection results already probe new parameter space. Finally, with only a moderate exposure, low-threshold semiconductor target experiments can exceed current astrophysical and terrestrial constraints on sub-keV bosonic dark matter.« less

Synthesis of Bi2S3 quantum dots for sensitized solar cells by reverse SILAR

NASA Astrophysics Data System (ADS)

Singh, Navjot; Sharma, J.; Tripathi, S. K.

2016-05-01

Quantum Dot Sensitized Solar cells (QDSSC) have great potential to replace silicon-based solar cells. Quantum dots of various materials and sizes could be used to convert most of the visible light into the electrical current. This paper put emphasis on the synthesis of Bismuth Sulphide quantum dots and selectivity of the anionic precursor by Successive Ionic Layer Adsorption Reaction (SILAR). Bismuth Sulfide (Bi2S3) (group V - Vi semiconductor) is strong contestant for cadmium free solar cells due to its optimum band gap for light harvesting. Optical, structural and electrical measurements are reported and discussed. Problem regarding the choice of precursor for anion extraction is discussed. Band gap of the synthesized quantum dots is 1.2 eV which does not match with the required energy band gap of bismuth sulfide that is 1.7eV.

Near-field three-terminal thermoelectric heat engine

NASA Astrophysics Data System (ADS)

Jiang, Jian-Hua; Imry, Yoseph

2018-03-01

We propose a near-field inelastic thermoelectric heat engine where quantum dots are used to effectively rectify the charge flow of photocarriers. The device converts near-field heat radiation into useful electrical power. Heat absorption and inelastic transport can be enhanced by introducing two continuous spectra separated by an energy gap. The thermoelectric transport properties of the heat engine are studied in the linear-response regime. Using a small band-gap semiconductor as the absorption material, we show that the device achieves very large thermopower and thermoelectric figure of merit, as well as considerable power factor. By analyzing thermal-photocarrier generation and conduction, we reveal that the Seebeck coefficient and the figure of merit have oscillatory dependence on the thickness of the vacuum gap. Meanwhile, the power factor, the charge, and thermal conductivity are significantly improved by near-field radiation. Conditions and guiding principles for powerful and efficient thermoelectric heat engines are discussed in details.

Organic photosensitive cells grown on rough electrode with nano-scale morphology control

DOEpatents

Yang, Fan [Piscataway, NJ; Forrest, Stephen R [Ann Arbor, MI

2011-06-07

An optoelectronic device and a method for fabricating the optoelectronic device includes a first electrode disposed on a substrate, an exposed surface of the first electrode having a root mean square roughness of at least 30 nm and a height variation of at least 200 nm, the first electrode being transparent. A conformal layer of a first organic semiconductor material is deposited onto the first electrode by organic vapor phase deposition, the first organic semiconductor material being a small molecule material. A layer of a second organic semiconductor material is deposited over the conformal layer. At least some of the layer of the second organic semiconductor material directly contacts the conformal layer. A second electrode is deposited over the layer of the second organic semiconductor material. The first organic semiconductor material is of a donor-type or an acceptor-type relative to the second organic semiconductor material, which is of the other material type.

Multiband semiconductor compositions for photovoltaic devices

DOEpatents

Walukiewicz, Wladyslaw; Yu, Kin Man; Wu, Junqiao

2010-05-04

The highly mismatched alloy Zn.sub.1-yMn.sub.yO.sub.xTe.sub.1-x, 0.ltoreq.y<1 and 0

Multiband semiconductor compositions for photovoltaic devices

DOEpatents

Walukiewicz, Wladyslaw [Kensington, CA; Yu, Kin Man [Lafayette, CA; Wu, Junqiao [Belmont, MA

2012-03-06

The highly mismatched alloy Zn.sub.1-yMn.sub.yO.sub.xTe.sub.1-x, 0.ltoreq.y<1 and 0

Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion

NASA Astrophysics Data System (ADS)

Yu, L. H.; Yao, K. L.; Liu, Z. L.

2004-12-01

The band structures of the filled tetrahedral semiconductors LiMgN and LiZnN, viewed as the zinc-blende (MgN) - and (ZnN) - lattices partially filled with He-like Li + ion interstitials, were studied using the full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory. The conduction band distortions of LiMgN and LiZnN, compared to their “parent” zinc-blende analog AlN and GaN, are discussed. It was found that the insertion of Li + ions at the interstitial sites near the cation or anion pushes the conduction band minimum of the X point in the Brillouin zone upward, relative to that of the Γ point, for both (MgN) - and (ZnN) - lattices (the valence band maximum is at Γ for AlN, GaN, LiMgN, and LiZnN), which provides a method to convert a zinc-blende indirect gap semiconductor into a direct gap material, but the conduction band distortion of the β phase (Li + near the cation) is quite stronger than that of the α phase (Li + near the anion). The total energy calculations show the α phase to be more stable than the β phase for both LiMgN and LiZnN. The Li-N and Mg-N bonds exhibit a strong ionic character, whereas the Zn-N bond has a strong covalent character in LiMgN and LiZnN.

Electronic and magnetic properties of MoSe2 armchair nanoribbons controlled by the different edge structures

NASA Astrophysics Data System (ADS)

Zhang, Hui; Zhao, Xu; Gao, Yonghui; Wang, Haiyang; Wang, Tianxing; Wei, Shuyi

2018-03-01

Tow-dimensional materials obviously have potential applications in next-generation nanodevices because of their extraordinary physical and chemical properties and the demands of the market. Using first-principle calculation based on density functional theory, we explore electronic and magnetic properties of the different nanoribbons with various edge structures, namely, with hydrogenation or not. In addition, we also calculate the binding energy to analyze the stability of the nanoribbon. Our calculations tell us that the passivated nanoribbons have the positive binding energies, which indicates the passivated nanoribbons are relative stable and hydrogenation can improve the stability of the bare nanoribbons due to the reduction of the dangling bonds. Among of them, full hydrogenation has the highest stability. We find all the nanoribbons with full and without hydrogenation are nonmagnetic semiconductors. It is worth mentioning that hydrogenation can induce the bare nanoribbons to transform gradually from indirect band gap semiconductor to direct band gap semiconductor, even to half-metal. In addition, the magnetic moment of the bare nanoribbon change bit by bit as the rate of hydrogenation increases. When the edge atoms are fully hydrogenated, the magnetic moment return to zero. What's more, our research results still confirm that electronic and magnetic properties of the nanorribons without and with different edge passivation are mainly contributed by the atoms at the edges. These studies about MoSe2 nanoribbons will shed light on the further development of the relevant nanodevices in versatile applications, such as spintronics and energy harvesting.

Anhydrous crystals of DNA bases are wide gap semiconductors.

PubMed

Maia, F F; Freire, V N; Caetano, E W S; Azevedo, D L; Sales, F A M; Albuquerque, E L

2011-05-07

We present the structural, electronic, and optical properties of anhydrous crystals of DNA nucleobases (guanine, adenine, cytosine, and thymine) found after DFT (Density Functional Theory) calculations within the local density approximation, as well as experimental measurements of optical absorption for powders of these crystals. Guanine and cytosine (adenine and thymine) anhydrous crystals are predicted from the DFT simulations to be direct (indirect) band gap semiconductors, with values 2.68 eV and 3.30 eV (2.83 eV and 3.22 eV), respectively, while the experimentally estimated band gaps we have measured are 3.83 eV and 3.84 eV (3.89 eV and 4.07 eV), in the same order. The electronic effective masses we have obtained at band extremes show that, at low temperatures, these crystals behave like wide gap semiconductors for electrons moving along the nucleobases stacking direction, while the hole transport are somewhat limited. Lastly, the calculated electronic dielectric functions of DNA nucleobases crystals in the parallel and perpendicular directions to the stacking planes exhibit a high degree of anisotropy (except cytosine), in agreement with published experimental results.

Zero-gap semiconductor to excitonic insulator transition in Ta2NiSe5.

PubMed

Lu, Y F; Kono, H; Larkin, T I; Rost, A W; Takayama, T; Boris, A V; Keimer, B; Takagi, H

2017-02-16

The excitonic insulator is a long conjectured correlated electron phase of narrow-gap semiconductors and semimetals, driven by weakly screened electron-hole interactions. Having been proposed more than 50 years ago, conclusive experimental evidence for its existence remains elusive. Ta 2 NiSe 5 is a narrow-gap semiconductor with a small one-electron bandgap E G of <50 meV. Below T C =326 K, a putative excitonic insulator is stabilized. Here we report an optical excitation gap E op ∼0.16 eV below T C comparable to the estimated exciton binding energy E B . Specific heat measurements show the entropy associated with the transition being consistent with a primarily electronic origin. To further explore this physics, we map the T C -E G phase diagram tuning E G via chemical and physical pressure. The dome-like behaviour around E G ∼0 combined with our transport, thermodynamic and optical results are fully consistent with an excitonic insulator phase in Ta 2 NiSe 5 .

Solid state radiative heat pump

DOEpatents

Berdahl, Paul H.

1986-01-01

A solid state radiative heat pump (10, 50, 70) operable at room temperature (300.degree. K.) utilizes a semiconductor having a gap energy in the range of 0.03-0.25 eV and operated reversibly to produce an excess or deficit of charge carriers as compared to thermal equilibrium. In one form of the invention (10, 70) an infrared semiconductor photodiode (21, 71) is used, with forward or reverse bias, to emit an excess or deficit of infrared radiation. In another form of the invention (50), a homogeneous semiconductor (51) is subjected to orthogonal magnetic and electric fields to emit an excess or deficit of infrared radiation. Three methods of enhancing transmission of radiation through the active surface of the semiconductor are disclosed. In one method, an anti-reflection layer (19) is coated into the active surface (13) of the semiconductor (11), the anti-reflection layer (19) having an index of refraction equal to the square root of that of the semiconductor (11). In the second method, a passive layer (75) is spaced from the active surface (73) of the semiconductor (71) by a submicron vacuum gap, the passive layer having an index of refractive equal to that of the semiconductor. In the third method, a coupler (91) with a paraboloid reflecting surface (92) is in contact with the active surface (13, 53) of the semiconductor (11, 51), the coupler having an index of refraction about the same as that of the semiconductor.

Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors

NASA Astrophysics Data System (ADS)

Cho, Yeongsu; Berkelbach, Timothy C.

2018-01-01

We present an electrostatic theory of band-gap renormalization in atomically thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such as that of the three-dimensional bulk crystal. Combining our quasiparticle band gaps with an effective-mass theory of excitons yields environmentally sensitive optical gaps as would be observed in absorption or photoluminescence. For an isolated monolayer of MoS2, the presented theory is in good agreement with ab initio results based on the G W approximation and the Bethe-Salpeter equation. We find that changes in the electronic band gap are almost exactly offset by changes in the exciton binding energy such that the energy of the first optical transition is nearly independent of the electrostatic environment, rationalizing experimental observations.

Spin-orbit coupling in quasiparticle studies of topological insulators

NASA Astrophysics Data System (ADS)

Aguilera, Irene; Friedrich, Christoph; Blügel, Stefan

2013-10-01

We present one-shot GW calculations of the bulk electronic structure of the topological insulators Bi2Se3 and Bi2Te3 within the all-electron full-potential linearized augmented-plane-wave formalism. We compare three different ways of treating the spin-orbit interaction in calculating the quasiparticle energies: (i) The spin-orbit coupling (SOC) is already incorporated in the noninteracting system that serves as starting point for the quasiparticle correction. (ii) The SOC is added in a second-variation approach only after the quasiparticle calculation has been performed in the absence of SOC. We found that the approximate treatment (ii) yields most quasiparticle bands with reasonable accuracy but does fail in the important band-gap region, where the SOC gives rise to a band inversion relevant for the topological properties of these materials. For example, Bi2Se3 is just on the brink of becoming a trivial semiconductor within this approximate approach, while it maintains its topological properties in the case of the consistent treatment (i). Finally, we consider another approach (iii), in which the SOC is included in the Green function G as in (i), but neglected in the calculation of the screened Coulomb potential W. This approach gives results in very good agreement with the full treatment (i), but with a smaller numerical effort. We conclude that, in the high-symmetry directions studied, bulk Bi2Se3 is a direct-gap and Bi2Te3 an indirect-gap semiconductor with band gaps of 0.20 and 0.19 eV, respectively.

Multifunctional Binary Monolayers Ge xP y: Tunable Band Gap, Ferromagnetism, and Photocatalyst for Water Splitting.

PubMed

Li, Pengfei; Zhang, Wei; Li, Dongdong; Liang, Changhao; Zeng, Xiao Cheng

2018-06-04

The most stable structures of two-dimensional Ge x P y and Ge x As y monolayers with different stoichiometries (e.g., GeP, GeP 2 , and GeP 3 ) are explored systematically through the combination of the particle-swarm optimization technique and density functional theory optimization. For GeP 3 , we show that the newly predicted most stable C2/ m structure is 0.16 eV/atom lower in energy than the state-of-the-art P3̅m1 structure reported previously ( Nano Lett. 2017, 17, 1833). The computed electronic band structures suggest that all the stable and metastable monolayers of Ge x P y are semiconductors with highly tunable band gaps under the biaxial strain, allowing strain engineering of their band gaps within nearly the whole visible-light range. More interestingly, the hole doping can convert the C2/ m GeP 3 monolayer from nonmagnetic to ferromagnetic because of its unique valence band structure. For the GeP 2 monolayer, the predicted most stable Pmc2 1 structure is a (quasi) direct-gap semiconductor that possesses a high electron mobility of ∼800 cm 2 V -1 s -1 along the k a direction, which is much higher than that of MoS 2 (∼200 cm 2 V -1 s -1 ). More importantly, the Pmc2 1 GeP 2 monolayer not only can serve as an n-type channel material in field-effect transistors but also can be an effective catalyst for splitting water.

Spectroscopy of bulk and few-layer superconducting NbSe2 with van der Waals tunnel junctions.

PubMed

Dvir, T; Massee, F; Attias, L; Khodas, M; Aprili, M; Quay, C H L; Steinberg, H

2018-02-09

Tunnel junctions, an established platform for high resolution spectroscopy of superconductors, require defect-free insulating barriers; however, oxides, the most common barrier, can only grow on a limited selection of materials. We show that van der Waals tunnel barriers, fabricated by exfoliation and transfer of layered semiconductors, sustain stable currents with strong suppression of sub-gap tunneling. This allows us to measure the spectra of bulk (20 nm) and ultrathin (3- and 4-layer) NbSe 2 devices at 70 mK. These exhibit two distinct superconducting gaps, the larger of which decreases monotonically with thickness and critical temperature. The spectra are analyzed using a two-band model incorporating depairing. In the bulk, the smaller gap exhibits strong depairing in in-plane magnetic fields, consistent with high out-of-plane Fermi velocity. In the few-layer devices, the large gap exhibits negligible depairing, consistent with out-of-plane spin locking due to Ising spin-orbit coupling. In the 3-layer device, the large gap persists beyond the Pauli limit.

Two-dimensional topological insulators with large bulk energy gap

NASA Astrophysics Data System (ADS)

Yang, Z. Q.; Jia, Jin-Feng; Qian, Dong

2016-11-01

Two-dimensional (2D) topological insulators (TIs, or quantum spin Hall insulators) are special insulators that possess bulk 2D electronic energy gap and time-reversal symmetry protected one-dimensional (1D) edge state. Carriers in the edge state have the property of spin-momentum locking, enabling dissipation-free conduction along the 1D edge. The existence of 2D TIs was confirmed by experiments in semiconductor quantum wells. However, the 2D bulk gaps in those quantum wells are extremely small, greatly limiting potential application in future electronics and spintronics. Despite this limitation, 2D TIs with a large bulk gap attracted plenty of interest. In this paper, recent progress in searching for TIs with a large bulk gap is reviewed briefly. We start by introducing some theoretical predictions of these new materials and then discuss some recent important achievements in crystal growth and characterization. Project supported by the National Natural Science Foundation of China (Grant Nos. U1632272, 11574201, and 11521404). D. Q. acknowledges support from the Changjiang Scholars Program, China and the Program for Professor of Special Appointment (Eastern Scholar), China.

Facet-Selective Epitaxy of Compound Semiconductors on Faceted Silicon Nanowires.

PubMed

Mankin, Max N; Day, Robert W; Gao, Ruixuan; No, You-Shin; Kim, Sun-Kyung; McClelland, Arthur A; Bell, David C; Park, Hong-Gyu; Lieber, Charles M

2015-07-08

Integration of compound semiconductors with silicon (Si) has been a long-standing goal for the semiconductor industry, as direct band gap compound semiconductors offer, for example, attractive photonic properties not possible with Si devices. However, mismatches in lattice constant, thermal expansion coefficient, and polarity between Si and compound semiconductors render growth of epitaxial heterostructures challenging. Nanowires (NWs) are a promising platform for the integration of Si and compound semiconductors since their limited surface area can alleviate such material mismatch issues. Here, we demonstrate facet-selective growth of cadmium sulfide (CdS) on Si NWs. Aberration-corrected transmission electron microscopy analysis shows that crystalline CdS is grown epitaxially on the {111} and {110} surface facets of the Si NWs but that the Si{113} facets remain bare. Further analysis of CdS on Si NWs grown at higher deposition rates to yield a conformal shell reveals a thin oxide layer on the Si{113} facet. This observation and control experiments suggest that facet-selective growth is enabled by the formation of an oxide, which prevents subsequent shell growth on the Si{113} NW facets. Further studies of facet-selective epitaxial growth of CdS shells on micro-to-mesoscale wires, which allows tuning of the lateral width of the compound semiconductor layer without lithographic patterning, and InP shell growth on Si NWs demonstrate the generality of our growth technique. In addition, photoluminescence imaging and spectroscopy show that the epitaxial shells display strong and clean band edge emission, confirming their high photonic quality, and thus suggesting that facet-selective epitaxy on NW substrates represents a promising route to integration of compound semiconductors on Si.

Early Stages of Interface Formation at Compound Semiconductor Surfaces Studied by Scanning Tunneling Microscopy

DTIC Science & Technology

1991-10-01

classical image potential in an ideal creasing gap separation, that is specific to the form of the metal- insulator -semiconductor (MIS) junction...with which one can precisely adjust s, and hence continuously vary the vacvuum barrier, is a potentially valuable tool for investigating this effect- By... insulator -semiconductor (MIS) junction similar to that shown in Fig. I diverge at the semiconductor-vacuum and vacuum-metal interfaces [7,81. These

Method for manufacturing electrical contacts for a thin-film semiconductor device

DOEpatents

Carlson, David E.; Dickson, Charles R.; D'Aiello, Robert V.

1988-11-08

A method of fabricating spaced-apart back contacts on a thin film of semiconductor material by forming strips of buffer material on top of the semiconductor material in locations corresponding to the desired dividing lines between back contacts, forming a film of metal substantially covering the semiconductor material and buffer strips, and scribing portions of the metal film overlying the buffer strips with a laser without contacting the underlying semiconductor material to separate the metal layer into a plurality of back contacts. The buffer material serves to protect the underlying semiconductor material from being damaged during the laser scribing. Back contacts and multi-cell photovoltaic modules incorporating such back contacts also are disclosed.

Electrical contacts for a thin-film semiconductor device

DOEpatents

Carlson, David E.; Dickson, Charles R.; D'Aiello, Robert V.

1989-08-08

A method of fabricating spaced-apart back contacts on a thin film of semiconductor material by forming strips of buffer material on top of the semiconductor material in locations corresponding to the desired dividing lines between back contacts, forming a film of metal substantially covering the semiconductor material and buffer strips, and scribing portions of the metal film overlying the buffer strips with a laser without contacting the underlying semiconductor material to separate the metal layer into a plurality of back contacts. The buffer material serves to protect the underlying semiconductor material from being damaged during the laser scribing. Back contacts and multi-cell photovoltaic modules incorporating such back contacts also are disclosed.

The strain induced band gap modulation from narrow gap semiconductor to half-metal on Ti{sub 2}CrGe: A first principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jia, E-mail: jiali@hebut.edu.cn; Research Institute for Energy Equipment Materials, Hebei University of Technology, Tianjin 300401; Zhang, Zhidong

The Heusler alloy Ti{sub 2}CrGe is a stable L2{sub 1} phase with antiferromagnetic ordering. With band-gap energy (∼ 0.18 eV) obtained from a first-principles calculation, it belongs to the group of narrow band gap semiconductor. The band-gap energy decreases with increasing lattice compression and disappears until a strain of −5%; moreover, gap contraction only occurs in the spin-down states, leading to half-metallic character at the −5% strain. The Ti{sub 1}, Ti{sub 2}, and Cr moments all exhibit linear changes in behavior within strains of −5%– +5%. Nevertheless, the total zero moment is robust for these strains. The imaginary part ofmore » the dielectric function for both up and down spin states shows a clear onset energy, indicating a corresponding electronic gap for the two spin channels.« less

Effect of charging on silicene with alkali metal atom adsorption

NASA Astrophysics Data System (ADS)

Li, Manman; Li, Zhongyao; Gong, Shi-Jing

2018-02-01

Based on first-principles calculations, we studied the effects of charging on the structure, binding energy and electronic properties of silicene with alkali metal (AM) atom (Li, Na or K) adsorption. In AMSi2, electron doping enlarges the lattice constant of silicene, while the influence of hole doping is non-monotonic. In AMSi8, the lattice constant increases/decreases almost linearly with the increase in electron/hole doping. In addition, the AM-Si vertical distance can be greatly enlarged by excessive hole doping in both AMSi2 and AMSi8 systems. When the hole doping is as large as  +e per unit cell, both AMSi2 and AMSi8 can be transformed from metal to semiconductor. However, the binding energy would be negative in the AM+ Si2 semiconductor. It suggests AM+ Si2 is unstable in this case. In addition, the electron doping and the AM-Si vertical distance would greatly influence the band gap of silicene in LiSi8 and NaSi8, while the band gap in KSi8 is relatively stable. Therefore, KSi8 may be a more practicable material in nanotechnology.

Electronic and optical properties of novel carbon allotropes

DOE PAGES

Wang, Zhanyu; Dong, F.; Shen, B.; ...

2016-01-22

The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of themore » electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.« less

Schottky diode model for non-parabolic dispersion in narrow-gap semiconductor and few-layer graphene

NASA Astrophysics Data System (ADS)

Ang, Yee Sin; Ang, L. K.; Zubair, M.

Despite the fact that the energy dispersions are highly non-parabolic in many Schottky interfaces made up of 2D material, experimental results are often interpreted using the conventional Schottky diode equation which, contradictorily, assumes a parabolic energy dispersion. In this work, the Schottky diode equation is derived for narrow-gap semiconductor and few-layer graphene where the energy dispersions are highly non-parabolic. Based on Kane's non-parabolic band model, we obtained a more general Kane-Schottky scaling relation of J (T2 + γkBT3) which connects the contrasting J T2 in the conventional Schottky interface and the J T3 scaling in graphene-based Schottky interface via a non-parabolicity parameter, γ. For N-layer graphene of ABC -stacking and of ABA -stacking, the scaling relation follows J T 2 / N + 1 and J T3 respectively. Intriguingly, the Richardson constant extracted from the experimental data using an incorrect scaling can differ with the actual value by more than two orders of magnitude. Our results highlights the importance of using the correct scaling relation in order to accurately extract important physical properties, such as the Richardson constant and the Schottky barrier's height.

Molecular-Beam Epitaxial Growth and Device Potential of Polar/Nonpolar Semiconductor Heterostructures.

DTIC Science & Technology

1985-06-24

research , and perhaps the most far-reaching one * A GaP -on-Si transistor was achieved, vastly better than any previous or concurrent effort towards this...the numerous conceptual and technological developments that had accumulated during the research . e) Defects in GaP -on-Si(211) Layers. With the help...Growth and Device Potential of Polar/Nonpolar Semiconductor Heterostructures Final Report by A Herbert Kroemer June 1985 -..2-- U. S. Army Research

Twisted bilayer blue phosphorene: A direct band gap semiconductor

NASA Astrophysics Data System (ADS)

Ospina, D. A.; Duque, C. A.; Correa, J. D.; Suárez Morell, Eric

2016-09-01

We report that two rotated layers of blue phosphorene behave as a direct band gap semiconductor. The optical spectrum shows absorption peaks in the visible region of the spectrum and in addition the energy of these peaks can be tuned with the rotational angle. These findings makes twisted bilayer blue phosphorene a strong candidate as a solar cell or photodetection device. Our results are based on ab initio calculations of several rotated blue phosphorene layers.

Light-matter Interactions in Semiconductors and Metals: From Nitride Optoelectronics to Quantum Plasmonics

NASA Astrophysics Data System (ADS)

Narang, Prineha

This thesis puts forth a theory-directed approach coupled with spectroscopy aimed at the discovery and understanding of light-matter interactions in semiconductors and metals. The first part of the thesis presents the discovery and development of Zn-IV nitride materials. The commercial prominence in the optoelectronics industry of tunable semiconductor alloy materials based on nitride semiconductor devices, specifically InGaN, motivates the search for earth-abundant alternatives for use in efficient, high-quality optoelectronic devices. II-IV-N2 compounds, which are closely related to the wurtzite-structured III-N semiconductors, have similar electronic and optical properties to InGaN namely direct band gaps, high quantum efficiencies and large optical absorption coefficients. The choice of different group II and group IV elements provides chemical diversity that can be exploited to tune the structural and electronic properties through the series of alloys. The first theoretical and experimental investigation of the ZnSnxGe1--xN2 series as a replacement for III-nitrides is discussed here. The second half of the thesis shows ab-initio calculations for surface plasmons and plasmonic hot carrier dynamics. Surface plasmons, electromagnetic modes confined to the surface of a conductor-dielectric interface, have sparked renewed interest because of their quantum nature and their broad range of applications. The decay of surface plasmons is usually a detriment in the field of plasmonics, but the possibility to capture the energy normally lost to heat would open new opportunities in photon sensors, energy conversion devices and switching. A theoretical understanding of plasmon-driven hot carrier generation and relaxation dynamics in the ultrafast regime is presented here. Additionally calculations for plasmon-mediated upconversion as well as an energy-dependent transport model for these non-equilibrium carriers are shown. Finally, this thesis gives an outlook on the potential of non-equilibrium phenomena in metals and semiconductors for future light-based technologies.

Nanostructured Semiconductor Electrodes for Solar Energy Conversion and Innovations in Undergraduate Chemical Lab Curriculum

NASA Astrophysics Data System (ADS)

Lee, Sudarat

This dissertation presents the methodology and discussion of preparing nanostructured, high aspect ratio p-type phosphide-based binary and ternary semiconductors via "top-down" anodic etching, a process which creates nanostructures from a large parent entity, and "bottom-up" vapor-liquid-solid growth, a mechanism which builds up small clusters of molecules block-by-block. Such architecture is particularly useful for semiconducting materials with incompatible optical absorption depth and charge carrier diffusion length, as it not only relaxes the requirement for high-grade crystalline materials, but also increases the carrier collection efficiencies for photons with energy greater than or equal to the band gap. The main focus of this dissertation is to obtain nanostructured p-type phosphide semiconductors for photoelectrochemical (PEC) cell applications. Chapter II in the thesis describes a methodology for creating high-aspect ratio p-GaP that function as a photocathode under white light illumination. Gallium phosphide (GaP, band gap: 2.26 eV) is a suitable candidate for solar conversion and energy storage due to its ability to generate large photocurrent and photovoltage to drive fuel-forming reactions. Furthermore, the band edge positions of GaP can provide sufficient kinetics for the reduction of protons and carbon dioxide. The structure is prepared by anodic etching, and the resulting macroporous structures are subsequently doped with Zn by thermally driving in Zn from conformal ZnO films prepared by atomic layer deposition (ALD). The key finding of this work is a viable doping strategy involving ALD ZnO films for making functioning p-type GaP nanostructures. Chapter III compares the GaP nanowires grown from gold (Au) and tin (Sn) VLS catalysts in a benign solid sublimation growth scheme in terms of crystal structure and photoactivity. Sn is less noble than Au, allowing complete removal of Sn metal catalysts from the nanowires through wet chemical etching which found to be useful for subsequent thermal diffusion p-type doping without fear of contaminations like Au. The main finding of this work is Sn-seeded GaP nanowires although Sn was removed without any residues and the nanowires had less twin defects than Au-seeded GaP, the nanowires were degenerately n-doped. On the contrary, Au-seeded GaP nanowires exhibited n-type characteristics with orthogonalized light absorption and charge separation. Chapter IV describes the synthesis of zinc tin phosphide (ZSP), a ternary analog of GaP comprised of low-cost, earth-abundant elements in the nanowire form using Sn nanoparticles as the VLS growth seed. The as-prepared ZSP nanowire film is capable of sustaining stable cathodic photoresponse in aqueous electrolyte under white light illumination. The nanowires were crystalized in the stoichiometric sphalerite form and possessed a direct optical band gap of ˜ 1.5 eV instead of the chalcopyrite structure that has comparable band gap energy to GaP. The Sn nanoparticles acted as the VLS seed as well as Sn source for the ZnSnP 2 nanowires growth. Chapter V summarizes the progress and findings of p-GaP nanowire array films as well as a phase non-specific, persistent ALD dye attachment scheme that facilitates hole injection into p-GaP photocathodes, extending the photon absorption range beyond its band gap. Lastly, a separate work about undergraduate chemical education development is documented in Chapter VI of this thesis. Chapter VI details the efforts made in two distinct undergraduate laboratory coursework with the intention to introduce modern microfluidics and photovoltaic technologies including multidisciplinary research experience to the undergraduate students.

Growth of Gallium Nitride Nanowires: A Study Using In Situ Transmission Electron Microscopy

NASA Astrophysics Data System (ADS)

Diaz Rivas, Rosa Estela

Owing to their special characteristics, group III-Nitride semiconductors have attracted special attention for their application in a wide range of optoelectronic devices. Of particular interest are their direct and wide band gaps that span from ultraviolet to the infrared wavelengths. In addition, their stronger bonds relative to the other compound semiconductors makes them thermally more stable, which provides devices with longer life time. However, the lattice mismatch between these semiconductors and their substrates cause the as-grown films to have high dislocation densities, reducing the life time of devices that contain these materials. One possible solution for this problem is to substitute single crystal semiconductor nanowires for epitaxial films. Due to their dimensionality, semiconductor nanowires typically have stress-free surfaces and better physical properties. In order to employ semiconductor nanowires as building blocks for nanoscale devices, a precise control of the nanowires' crystallinity, morphology, and chemistry is necessary. This control can be achieved by first developing a deeper understanding of the processes involved in the synthesis of nanowires, and then by determining the effects of temperature and pressure on their growth. This dissertation focuses on understanding of the growth processes involved in the formation of GaN nanowires. Nucleation and growth events were observed in situ and controlled in real-time using an environmental transmission electron microscope. These observations provide a satisfactory elucidation of the underlying growth mechanism during the formation of GaN nanowires. Nucleation of these nanowires appears to follow the vapor-liquid-solid mechanism. However, nanowire growth is found to follow both the vapor-liquid-solid and vapor-solid-solid mechanisms. Direct evidence of the effects of III/V ratio on nanowire growth is also reported, which provides important information for tailoring the synthesis of GaN nanowires. These findings suggest in situ electron microscopy is a powerful tool to understand the growth of GaN nanowires and also that these experimental approach can be extended to study other binary semiconductor compound such as GaP, GaAs, and InP, or even ternary compounds such as InGaN. However, further experimental work is required to fully elucidate the kinetic effects on the growth process. A better control of the growth parameters is also recommended.

Alpha-ray spectrometry at high temperature by using a compound semiconductor detector.

PubMed

Ha, Jang Ho; Kim, Han Soo

2013-11-01

The use of conventional radiation detectors in harsh environments is limited by radiation damage to detector materials and by temperature constraints. We fabricated a wide-band gap semiconductor radiation detector based on silicon carbide. All the detector components were considered for an application in a high temperature environment like a nuclear reactor core. The radiation response, especially to alpha particles, was measured using an (241)Am source at variable operating voltages at room temperature in the air. The temperature on detector was controlled from 30°C to 250°C. The alpha-particle spectra were measured at zero bias operation. Even though the detector is operated at high temperature, the energy resolution as a function of temperature is almost constant within 3.5% deviation. Copyright © 2013 Elsevier Ltd. All rights reserved.

Charge-flow structures as polymeric early-warning fire alarm devices. M.S. Thesis; [metal oxide semiconductors

NASA Technical Reports Server (NTRS)

Sechen, C. M.; Senturia, S. D.

1977-01-01

The charge-flow transistor (CFT) and its applications for fire detection and gas sensing were investigated. The utility of various thin film polymers as possible sensing materials was determined. One polymer, PAPA, showed promise as a relative humidity sensor; two others, PFI and PSB, were found to be particularly suitable for fire detection. The behavior of the charge-flow capacitor, which is basically a parallel-plate capacitor with a polymer-filled gap in the metallic tip electrode, was successfully modeled as an RC transmission line. Prototype charge-flow transistors were fabricated and tested. The effective threshold voltage of this metal oxide semiconductor was found to be dependent on whether surface or bulk conduction in the thin film was dominant. Fire tests with a PFI-coated CFT indicate good sensitivity to smouldering fires.

Atomically thin two-dimensional organic-inorganic hybrid perovskites

NASA Astrophysics Data System (ADS)

Dou, Letian; Wong, Andrew B.; Yu, Yi; Lai, Minliang; Kornienko, Nikolay; Eaton, Samuel W.; Fu, Anthony; Bischak, Connor G.; Ma, Jie; Ding, Tina; Ginsberg, Naomi S.; Wang, Lin-Wang; Alivisatos, A. Paul; Yang, Peidong

2015-09-01

Organic-inorganic hybrid perovskites, which have proved to be promising semiconductor materials for photovoltaic applications, have been made into atomically thin two-dimensional (2D) sheets. We report the solution-phase growth of single- and few-unit-cell-thick single-crystalline 2D hybrid perovskites of (C4H9NH3)2PbBr4 with well-defined square shape and large size. In contrast to other 2D materials, the hybrid perovskite sheets exhibit an unusual structural relaxation, and this structural change leads to a band gap shift as compared to the bulk crystal. The high-quality 2D crystals exhibit efficient photoluminescence, and color tuning could be achieved by changing sheet thickness as well as composition via the synthesis of related materials.

Method of producing strained-layer semiconductor devices via subsurface-patterning

DOEpatents

Dodson, Brian W.

1993-01-01

A method is described for patterning subsurface features in a semiconductor device, wherein the semiconductor device includes an internal strained layer. The method comprises creating a pattern of semiconductor material over the semiconductor device, the semiconductor material having a predetermined thickness which stabilizes areas of the strained semiconductor layer that lie beneath the pattern. Subsequently, a heating step is applied to the semiconductor device to cause a relaxation in areas of the strained layer which do not lie beneath the semiconductor material pattern, whereby dislocations result in the relaxed areas and impair electrical transport therethrough.

Ultrathin high band gap solar cells with improved efficiencies from the world's oldest photovoltaic material.

PubMed

Todorov, Teodor K; Singh, Saurabh; Bishop, Douglas M; Gunawan, Oki; Lee, Yun Seog; Gershon, Talia S; Brew, Kevin W; Antunez, Priscilla D; Haight, Richard

2017-09-25

Selenium was used in the first solid state solar cell in 1883 and gave early insights into the photoelectric effect that inspired Einstein's Nobel Prize work; however, the latest efficiency milestone of 5.0% was more than 30 years ago. The recent surge of interest towards high-band gap absorbers for tandem applications led us to reconsider this attractive 1.95 eV material. Here, we show completely redesigned selenium devices with improved back and front interfaces optimized through combinatorial studies and demonstrate record open-circuit voltage (V OC ) of 970 mV and efficiency of 6.5% under 1 Sun. In addition, Se devices are air-stable, non-toxic, and extremely simple to fabricate. The absorber layer is only 100 nm thick, and can be processed at 200 ˚C, allowing temperature compatibility with most bottom substrates or sub-cells. We analyze device limitations and find significant potential for further improvement making selenium an attractive high-band-gap absorber for multi-junction device applications.Wide band gap semiconductors are important for the development of tandem photovoltaics. By introducing buffer layers at the front and rear side of solar cells based on selenium; Todorov et al., reduce interface recombination losses to achieve photoconversion efficiencies of 6.5%.

Topologic connection between 2-D layered structures and 3-D diamond structures for conventional semiconductors

PubMed Central

Wang, Jianwei; Zhang, Yong

2016-01-01

When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials. However, since graphite can be hypothetically derived from diamond by stretching it along its [111] axis, many 3D materials can also potentially be explored as new candidates for 2D materials. Using a density functional theory, we perform a systematic study over the common Group IV, III–V, and II–VI semiconductors along different deformation paths to reveal new structures that are topologically connected to but distinctly different from the 3D parent structure. Specifically, we explore two major phase transition paths, originating respectively from wurtzite and NiAs structure, by applying compressive and tensile strain along the symmetry axis, and calculating the total energy changes to search for potential metastable states, as well as phonon spectra to examine the structural stability. Each path is found to further split into two branches under tensile strain–low buckled and high buckled structures, which respectively lead to a low and high buckled monolayer structure. Most promising new layered or planar structures identified include BeO, GaN, and ZnO on the tensile strain side, Ge, Si, and GaP on the compressive strain side. PMID:27090430

Method of making photovoltaic cell

DOEpatents

Cruz-Campa, Jose Luis; Zhou, Xiaowang; Zubia, David

2017-06-20

A photovoltaic solar cell comprises a nano-patterned substrate layer. A plurality of nano-windows are etched into an intermediate substrate layer to form the nano-patterned substrate layer. The nano-patterned substrate layer is positioned between an n-type semiconductor layer composed of an n-type semiconductor material and a p-type semiconductor layer composed of a p-type semiconductor material. Semiconductor material accumulates in the plurality of nano-windows, causing a plurality of heterojunctions to form between the n-type semiconductor layer and the p-type semiconductor layer.

Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode

DOE PAGES

Newhouse, Paul F.; Reyes-Lillo, Sebastian E.; Li, Guo; ...

2017-11-13

Solar-driven oxygen evolution is a critical technology for renewably synthesizing hydrogen- and carbon-containing fuels in solar fuel generators. New photoanode materials are needed to meet efficiency and stability requirements, motivating materials explorations for semiconductors with (i) band-gap energy in the visible spectrum and (ii) stable operation in aqueous electrolyte at the electrochemical potential needed to evolve oxygen from water. Motivated by the oxygen evolution competency of many Mn-based oxides, the existence of several Bi-containing ternary oxide photoanode materials, and the variety of known oxide materials combining these elements with Sm, we explore the Bi-Mn-Sm oxide system for new photoanodes. Throughmore » the use of a ferri/ferrocyanide redox couple in high-throughput screening, BiMn 2O 5 and its alloy with Sm are identified as photoanode materials with a near-ideal optical band gap of 1.8 eV. Using density functional theory-based calculations of the mullite Bi 3+ Mn 3+ Mn 4+O 5 phase, we identify electronic analogues to the well-known BiVO 4 photoanode and demonstrate excellent Pourbaix stability above the oxygen evolution Nernstian potential from pH 4.5 to 15. Lastly, our suite of experimental and computational characterization indicates that BiMn 2O 5 is a complex oxide with the necessary optical and chemical properties to be an efficient, stable solar fuel photoanode.« less

Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Newhouse, Paul F.; Reyes-Lillo, Sebastian E.; Li, Guo

Solar-driven oxygen evolution is a critical technology for renewably synthesizing hydrogen- and carbon-containing fuels in solar fuel generators. New photoanode materials are needed to meet efficiency and stability requirements, motivating materials explorations for semiconductors with (i) band-gap energy in the visible spectrum and (ii) stable operation in aqueous electrolyte at the electrochemical potential needed to evolve oxygen from water. Motivated by the oxygen evolution competency of many Mn-based oxides, the existence of several Bi-containing ternary oxide photoanode materials, and the variety of known oxide materials combining these elements with Sm, we explore the Bi-Mn-Sm oxide system for new photoanodes. Throughmore » the use of a ferri/ferrocyanide redox couple in high-throughput screening, BiMn 2O 5 and its alloy with Sm are identified as photoanode materials with a near-ideal optical band gap of 1.8 eV. Using density functional theory-based calculations of the mullite Bi 3+ Mn 3+ Mn 4+O 5 phase, we identify electronic analogues to the well-known BiVO 4 photoanode and demonstrate excellent Pourbaix stability above the oxygen evolution Nernstian potential from pH 4.5 to 15. Lastly, our suite of experimental and computational characterization indicates that BiMn 2O 5 is a complex oxide with the necessary optical and chemical properties to be an efficient, stable solar fuel photoanode.« less

Controlling of the optical properties of the solutions of the PTCDI-C8 organic semiconductor

NASA Astrophysics Data System (ADS)

Erdoğan, Erman; Gündüz, Bayram

2016-09-01

N,N'-Dioctyl-3,4,9,10 perylenedicarboximide (PTCDI-C8) organic semiconductor have vast applications in solar cells, thermoelectric generators, thin film photovoltaics and many other optoelectronic devices. These applications of the materials are based on their spectral and optical properties. The solutions of the PTCDI-C8 for different molarities were prepared and the spectral and optical mesaurements were analyzed. Effects of the molarities on optical properties were investigated. Vibronic structure has been observed based on the absorption bands of PTCDI-C8 semiconductor with seven peaks at 2.292, 2.451, 2.616, 3.212, 3.851, 4.477 and 4.733 eV. The important spectral parameteres such as molar/mass extinction coefficients, absorption coefficient of the PTCDI-C8 molecule were calculated. Optical properties such as angle of incidence/refraction, optical band gap, real and imaginary parts of dielectric constant, loss factor and electrical susceptibility of the the PTCDI-C8 were obtained. Finally, we discussed these parameters for optoelectronic applications and compared with related parameters in literature.

Quasiparticle semiconductor band structures including spin-orbit interactions.

PubMed

Malone, Brad D; Cohen, Marvin L

2013-03-13

We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

Morphology control, defect engineering and photoactivity tuning of ZnO crystals by graphene oxide--a unique 2D macromolecular surfactant.

PubMed

Pan, Xiaoyang; Yang, Min-Quan; Xu, Yi-Jun

2014-03-28

Zinc oxide (ZnO) nanostructured materials have received significant attention because of their unique physicochemical and electronic properties. In particular, the functional properties of ZnO are strongly dependent on its morphology and defect structure, particularly for a semiconductor ZnO-based photocatalyst. Here, we demonstrate a simple strategy for simultaneous morphology control, defect engineering and photoactivity tuning of semiconductor ZnO by utilizing the unique surfactant properties of graphene oxide (GO) in a liquid phase. By varying the amount of GO added during the synthesis process, the morphology of ZnO gradually evolves from a one dimensional prismatic rod to a hexagonal tube-like architecture while GO is converted into reduced GO (RGO). In addition, the introduction of GO can create oxygen vacancies in the lattice of ZnO crystals. As a result, the absorption edge of the wide band gap semiconductor ZnO is effectively extended to the visible light region, which thus endows the RGO-ZnO nanocomposites with visible light photoactivity; in contrast, the bare ZnO nanorod is only UV light photoactive. The synergistic integration of the unique morphology and the presence of oxygen vacancies imparts the RGO-ZnO nanocomposite with remarkably enhanced visible light photoactivity as compared to bare ZnO and its counterpart featuring different structural morphologies and the absence of oxygen vacancies. Our promising results highlight the versatility of the 2D GO as a solution-processable macromolecular surfactant to fabricate RGO-semiconductor nanocomposites with tunable morphology, defect structure and photocatalytic performance in a system-materials-engineering way.

Emerging memories: resistive switching mechanisms and current status

NASA Astrophysics Data System (ADS)

Jeong, Doo Seok; Thomas, Reji; Katiyar, R. S.; Scott, J. F.; Kohlstedt, H.; Petraru, A.; Hwang, Cheol Seong

2012-07-01

The resistance switching behaviour of several materials has recently attracted considerable attention for its application in non-volatile memory (NVM) devices, popularly described as resistive random access memories (RRAMs). RRAM is a type of NVM that uses a material(s) that changes the resistance when a voltage is applied. Resistive switching phenomena have been observed in many oxides: (i) binary transition metal oxides (TMOs), e.g. TiO2, Cr2O3, FeOx and NiO; (ii) perovskite-type complex TMOs that are variously functional, paraelectric, ferroelectric, multiferroic and magnetic, e.g. (Ba,Sr)TiO3, Pb(Zrx Ti1-x)O3, BiFeO3 and PrxCa1-xMnO3 (iii) large band gap high-k dielectrics, e.g. Al2O3 and Gd2O3; (iv) graphene oxides. In the non-oxide category, higher chalcogenides are front runners, e.g. In2Se3 and In2Te3. Hence, the number of materials showing this technologically interesting behaviour for information storage is enormous. Resistive switching in these materials can form the basis for the next generation of NVM, i.e. RRAM, when current semiconductor memory technology reaches its limit in terms of density. RRAMs may be the high-density and low-cost NVMs of the future. A review on this topic is of importance to focus concentration on the most promising materials to accelerate application into the semiconductor industry. This review is a small effort to realize the ambitious goal of RRAMs. Its basic focus is on resistive switching in various materials with particular emphasis on binary TMOs. It also addresses the current understanding of resistive switching behaviour. Moreover, a brief comparison between RRAMs and memristors is included. The review ends with the current status of RRAMs in terms of stability, scalability and switching speed, which are three important aspects of integration onto semiconductors.

Development of zinc oxide nanoparticle by sonochemical method and study of their physical and optical properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khan, Samreen Heena, E-mail: samreen.heena.khan@gmail.com; Suriyaprabha, R.; Pathak, Bhawana, E-mail: bhawana.pathak@cug.ac.in

With the miniaturization of crystal size, the fraction of under-coordinated surface atoms becomes dominant, and hence, materials in the nano-regime behave very differently from the similar material in a bulk. Zinc oxide (ZnO), particularly, exhibits extraordinary properties such as a wide direct band gap (3.37 eV), large excitation binding energy (60 meV), low refractive index (1.9), stability to intense ultraviolet (UV) illumination, resistance to high-energy irradiation, and lower toxicity as compared to other semiconductors. This very property makes Zinc Oxide a potential candidate in many application fields, particularly as a prominent semiconductor. Zinc Oxide plays a significant role in manymore » technological advances with its application in semiconductor mediated photocatalytic processes and sensor, solar cells and others. In present study, Zinc Oxide (ZnO) has been synthesized using three different precursors by sonochemical method. Zinc Acetate Dihydrate, Zinc Nitrate Hexahydrate and Zinc Sulphate Heptahydrate used as a precursor for the synthesis process. The synthesized ZnO nanoparticle has been found under the range of ∼50 nm. Zinc oxide nanoparticles were characterized using different characterizing tools. The as-synthesized ZnO was characterized by Fourier Transform-Infrared Spectroscopy (FT-IR) for the determination of functional group; Scanning Electron Microscopy equipped with Energy Dispersive Spectroscopy (SEM-EDS) for Morphology and elemental detection respectively, Transmission Electron Microscopy for Particle size distribution and morphology and X-Ray Diffraction (XRD) for the confirmation of crystal structure of the nanomaterial. The optical properties of the ZnO were examined by UV-VIS spectroscopy equipped with Diffuse Reflectance spectroscopy (DRS) confirmed the optical band gap of ZnO-3 around 3.23 eV resembles with the band gap of bulk ZnO (3.37eV). The TEM micrograph of the as-synthesized material showed perfectly spherical shaped nanoparticle under the size range of 50nm. The XRD data showed that the ZnO-3 which was synthesized using Zinc Nitrate Hexahydrate as precursor showed the hexagonal wurtzite crystal structure. The XRD data obtained were compared with the JCPDS standard data. The precursor Zinc Nitrate Hexahydrate (ZnO-3) showed the good yield, monodispersity and size of nanoparticle under the range of 50 nm. The ZnO nanoparticles synthesize using different precursor was found effective in order of ZnO-3, followed by ZnO-1 & ZnO-2. The Synthesized ZnO has wider application in environmental remediation and clean-up as a potential nano-catalyst.« less

Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBi S2

NASA Astrophysics Data System (ADS)

Viñes, Francesc; Bernechea, María; Konstantatos, Gerasimos; Illas, Francesc

2016-12-01

Recent experiments motivated by solar light harvesting applications have brought a renewed interest in AgBi S2 as an environmentally friendly material with appealing photovoltaic properties. The lack of detailed knowledge on its bulk structural and electronic structure however inhibits further development of this material. Here we have investigated by first-principles quantum mechanical methods models of the two most commonly reported AgBi S2 crystal structures, the room temperature matildite structure, and the metastable schapbachite. Density functional theory (DFT) based calculations using the Perdew-Burke-Ernzerhof exchange-correlation (xc) functional reveal that matildite can be 0.37 eV per AgBi S2 stoichiometry unit more stable than a schapbachite structure in bulk, and that the latter, in its ordered form, may display a metallic electronic structure, precluding its use for solar light harvesting. This points out the fact that AgBi S2 nanocrystals used in solar cells should present a structure based on matildite. Matildite is found to be an indirect gap semiconductor, with an estimated band gap of ˜1.5 eV according to DFT based calculations using the more accurate hybrid xc functionals. These reveal that hole effective mass is twice that of electron effective mass, with concomitant consequences for the generated exciton. Hybrid DFT calculations also show that matildite has a high dielectric constant pertinent to that of an ionic semiconductor and slightly higher than that of PbS, a material that has been extensively used in solar cells in its nanocrystalline form. The calculated Bohr exciton radius of 4.6 nm and the estimated absorption coefficient of 105c m-1 within the solar light spectrum are well in line with those experimentally reported in the literature.

Transferable tight binding model for strained group IV and III-V heterostructures

NASA Astrophysics Data System (ADS)

Tan, Yaohua; Povolotskyi, Micheal; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

Modern semiconductor devices have reached critical device dimensions in the range of several nanometers. For reliable prediction of device performance, it is critical to have a numerical efficient model that are transferable to material interfaces. In this work, we present an empirical tight binding (ETB) model with transferable parameters for strained IV and III-V group semiconductors. The ETB model is numerically highly efficient as it make use of an orthogonal sp3d5s* basis set with nearest neighbor inter-atomic interactions. The ETB parameters are generated from HSE06 hybrid functional calculations. Band structures of strained group IV and III-V materials by ETB model are in good agreement with corresponding HSE06 calculations. Furthermore, the ETB model is applied to strained superlattices which consist of group IV and III-V elements. The ETB model turns out to be transferable to nano-scale hetero-structure. The ETB band structures agree with the corresponding HSE06 results in the whole Brillouin zone. The ETB band gaps of superlattices with common cations or common anions have discrepancies within 0.05eV.

Many-Body Perturbation Theory for Understanding Optical Excitations in Organic Molecules and Solids

NASA Astrophysics Data System (ADS)

Sharifzadeh, Sahar

Organic semiconductors are promising as light-weight, flexible, and strongly absorbing materials for next-generation optoelectronics. The advancement of such technologies relies on understanding the fundamental excited-state properties of organic molecules and solids, motivating the development of accurate computational approaches for this purpose. Here, I will present first-principles many-body perturbation theory (MBPT) calculations aimed at understanding the spectroscopic properties of select organic molecules and crystalline semiconductors, and improving these properties for enhanced photovoltaic performance. We show that for both gas-phase molecules and condensed-phase crystals, MBPT within the GW/BSE approximation provides quantitative accuracy of transport gaps extracted from photoemission spectroscopy and conductance measurements, as well as with measured polarization-dependent optical absorption spectra. We discuss the implications of standard approximations within GW/BSE on accuracy of these results. Additionally, we demonstrate significant exciton binding energies and charge-transfer character in the crystalline systems, which can be controlled through solid-state morphology or change of conjugation length, suggesting a new strategy for the design of optoelectronic materials. We acknowledge NSF for financial support; NERSC and Boston University for computational resources.

Carrier mobility enhancement of nano-crystalline semiconductor films: Incorporation of redox -relay species into the grain boundary interface

NASA Astrophysics Data System (ADS)

Desilva, L. A.; Bandara, T. M. W. J.; Hettiarachchi, B. H.; Kumara, G. R. A.; Perera, A. G. U.; Rajapaksa, R. M. G.; Tennakone, K.

Dye-sensitized and perovskite solar cells and other nanostructured heterojunction electronic devices require securing intimate electronic contact between nanostructured surfaces. Generally, the strategy is solution phase coating of a hole -collector over a nano-crystalline high-band gap n-type oxide semiconductor film painted with a thin layer of the light harvesting material. The nano-crystallites of the hole - collector fills the pores of the painted oxide surface. Most ills of these devices are associated with imperfect contact and high resistance of the hole conducting layer constituted of nano-crystallites. Denaturing of the delicate light harvesting material forbid sintering at elevated temperatures to reduce the grain boundary resistance. It is found that the interfacial and grain boundary resistance can be significantly reduced via incorporation of redox species into the interfaces to form ultra-thin layers. Suitable redox moieties, preferably bonded to the surface, act as electron transfer relays greatly reducing the film resistance offerring a promising method of enhancing the effective hole mobility of nano-crystalline hole-collectors and developing hole conductor paints for application in nanostructured devices.

Exploration of the Infrared Sensitivity for a ZnSe Electrode of an IR Image Converter

NASA Astrophysics Data System (ADS)

Kurt, H. Hilal

2018-05-01

Significant improvement has been carried out in the field of the II-VI group semiconductor device technology. Semiconductors based on the II-VI group are attractive due to their alternative uses for thermal imaging systems and photonic applications. This study focuses on experimental work on the optical, electrical and structural characterization of an infrared (IR) photodetector zinc selenide (ZnSe). In addition, the IR sensitivity of the ZnSe has primarily been investigated by exploiting the IR responses of the material for various gas pressures, p, and interelectrode distances, d, in the IR converter. The experimental findings include the results of plasma current and plasma discharge emission under various illumination conditions in the IR region. The electron density distributions inside the gas discharge gap have also been simulated in two-dimensional media. Experimentally, the current-voltage, current-time, and discharge light emission plots are produced for a wide experimental parameter range. Consequently, the structural and optical properties have been studied through atomic force microscopy and Fourier-transform infrared spectroscopy techniques to obtain a comprehensive knowledge of the material.

Light-Immune pH Sensor with SiC-Based Electrolyte-Insulator-Semiconductor Structure

NASA Astrophysics Data System (ADS)

Lin, Yi-Ting; Huang, Chien-Shiang; Chow, Lee; Lan, Jyun-Ming; Yang, Chia-Ming; Chang, Liann-Be; Lai, Chao-Sung

2013-12-01

An electrolyte-insulator-semiconductor (EIS) structure with high-band-gap semiconductor of silicon carbide is demonstrated as a pH sensor in this report. Two different sensing membranes, i.e., gadolinium oxide (Gd2O3) and hafnium oxide (HfO2), were investigated. The HfO2 film deposited by atomic layer deposition (ALD) at low temperature shows high pH sensing properties with a sensitivity of 52.35 mV/pH and a low signal of 4.95 mV due to light interference. The EIS structures with silicon carbide can provide better visible light immunity due to its high band gap that allows pH detection in an outdoor environment without degradation of pH sensitivity.

Microwave-assisted synthesis of C-doped TiO2 and ZnO hybrid nanostructured materials as quantum-dots sensitized solar cells

NASA Astrophysics Data System (ADS)

Rangel-Mendez, Jose R.; Matos, Juan; Cházaro-Ruiz, Luis F.; González-Castillo, Ana C.; Barrios-Yáñez, Guillermo

2018-03-01

The microwave-assisted solvothermal synthesis of C-doped TiO2 and ZnO hybrid materials was performed. Saccharose, titanium isopropoxide and zinc acetate were used as organic and inorganic sources for the synthesis. The influence of temperature and reaction time on the textural and optoelectronic properties of the hybrid materials was verified. Carbon quantum-dots of TiO2 and ZnO nanostructured spheres were obtained in a second pot by controlled calcination steps of the precursor hybrid materials. A carefully characterization by adsorption-desorption N2 isotherms, XRD, XPS, SEM, UV-vis/DR and electro- and photo-electrochemistry properties of the carbon quantum-dots TiO2 and ZnO spheres was performed. The photoelectrochemical activity of TiO2-C and ZnO-C films proved to be dependent on the conditions of synthesis. It was found a red-shift in the energy band gap of the semiconductors with values of 3.02 eV and 3.13 eV for the TiO2-C and ZnO-C, respectively, clearly lower than those on bare semiconductors, which is associated with the C-doping effect. From the photo-electrochemistry characterization of C-doped TiO2 and ZnO films can be concluded that the present materials have potential applications as photoelectrodes for quantum-dots sensitized solar cells.

Zero thermal expansion and semiconducting properties in PbTiO 3 –Bi(Co, Ti)O 3 ferroelectric solid solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Zhao; Chen, Jun; Jiang, Xingxing

Zero thermal expansion (ZTE) behavior is rare but important for both fundamental studies and practical applications of functional materials. Up to now, most available ZTE materials are either electrical insulating oxides or conductive metallic compounds. Very few ZTE materials exhibit the semiconductor feature. Here we report a ZTE in semiconducting ferroelectric of 0.6PbTiO 3-0.4Bi(Co 0.55Ti 0.45)O 3-δ. Its unit cell volume exhibits a negligible change over a broad temperature range from room temperature to 500 °C. The ZTE is supposed to be correlated with the spontaneous volume ferroelectronstriction. Intriguingly, the present ZTE material also exhibits the semiconducting characteristic accompanied bymore » negative temperature coefficient of resistance. The mechanism of electric conduction is attributed to the electronic hopping from one ionic (Ti 3+) to another (Ti 4+). The semiconductor nature has also been confirmed by the noticeable visible-light absorption with the relative lower band-gap (E g) value of 1.5 eV, while ferroelectric property can be well maintained with large polarization. The first-principles calculations reveal that the drastically narrowed E g is related to the Co-Ti substitution. Finally, the present multifunctional material containing ZTE, semiconducting and ferroelectric properties is suggested to enable new applications such as the substrate for solar conversion devices.« less

Zero thermal expansion and semiconducting properties in PbTiO 3 –Bi(Co, Ti)O 3 ferroelectric solid solutions

DOE PAGES

Pan, Zhao; Chen, Jun; Jiang, Xingxing; ...

2017-02-16

Zero thermal expansion (ZTE) behavior is rare but important for both fundamental studies and practical applications of functional materials. Up to now, most available ZTE materials are either electrical insulating oxides or conductive metallic compounds. Very few ZTE materials exhibit the semiconductor feature. Here we report a ZTE in semiconducting ferroelectric of 0.6PbTiO 3-0.4Bi(Co 0.55Ti 0.45)O 3-δ. Its unit cell volume exhibits a negligible change over a broad temperature range from room temperature to 500 °C. The ZTE is supposed to be correlated with the spontaneous volume ferroelectronstriction. Intriguingly, the present ZTE material also exhibits the semiconducting characteristic accompanied bymore » negative temperature coefficient of resistance. The mechanism of electric conduction is attributed to the electronic hopping from one ionic (Ti 3+) to another (Ti 4+). The semiconductor nature has also been confirmed by the noticeable visible-light absorption with the relative lower band-gap (E g) value of 1.5 eV, while ferroelectric property can be well maintained with large polarization. The first-principles calculations reveal that the drastically narrowed E g is related to the Co-Ti substitution. Finally, the present multifunctional material containing ZTE, semiconducting and ferroelectric properties is suggested to enable new applications such as the substrate for solar conversion devices.« less

Zero Thermal Expansion and Semiconducting Properties in PbTiO3-Bi(Co, Ti)O3 Ferroelectric Solid Solutions.

PubMed

Pan, Zhao; Chen, Jun; Jiang, Xingxing; Lin, Zheshuai; Zhang, Linxing; Fan, Longlong; Rong, Yangchun; Hu, Lei; Liu, Hui; Ren, Yang; Kuang, Xiaojun; Xing, Xianran

2017-03-06

Zero thermal expansion (ZTE) behavior is rare but important for both fundamental studies and practical applications of functional materials. Until now, most available ZTE materials are either electrical insulating oxides or conductive metallic compounds. Very few ZTE materials exhibit the semiconductor feature. Here we report a ZTE in a semiconducting ferroelectric of 0.6PbTiO 3 -0.4Bi(Co 0.55 Ti 0.45 )O 3-δ . Its unit cell volume exhibits a negligible change over a broad temperature range from room temperature to 500 °C. The ZTE is supposed to be correlated with the spontaneous volume ferroelectronstriction. Intriguingly, the present ZTE material also exhibits the semiconducting characteristic accompanied by negative temperature coefficient of resistance. The mechanism of electric conduction is attributed to the electronic hopping from one ion (Ti 3+ ) to another (Ti 4+ ). The semiconductor nature has also been confirmed by the noticeable visible-light absorption with the relatively lower band gap (E g ) value of 1.5 eV, while the ferroelectric property can be well-maintained with large polarization. The first-principles calculations reveal that the drastically narrowed E g is related to the Co-Ti substitution. The present multifunctional material containing ZTE, semiconducting, and ferroelectric properties is suggested to enable new applications such as the substrate for solar conversion devices.

Method of passivating semiconductor surfaces

DOEpatents

Wanlass, M.W.

1990-06-19

A method is described for passivating Group III-V or II-VI semiconductor compound surfaces. The method includes selecting a passivating material having a lattice constant substantially mismatched to the lattice constant of the semiconductor compound. The passivating material is then grown as an ultrathin layer of passivating material on the surface of the Group III-V or II-VI semiconductor compound. The passivating material is grown to a thickness sufficient to maintain a coherent interface between the ultrathin passivating material and the semiconductor compound. In addition, a device formed from such method is also disclosed.

Method of passivating semiconductor surfaces

DOEpatents

Wanlass, Mark W.

1990-01-01

A method of passivating Group III-V or II-VI semiconductor compound surfaces. The method includes selecting a passivating material having a lattice constant substantially mismatched to the lattice constant of the semiconductor compound. The passivating material is then grown as an ultrathin layer of passivating material on the surface of the Group III-V or II-VI semiconductor compound. The passivating material is grown to a thickness sufficient to maintain a coherent interface between the ultrathin passivating material and the semiconductor compound. In addition, a device formed from such method is also disclosed.

Photovoltaic cell with nano-patterned substrate

DOEpatents

Cruz-Campa, Jose Luis; Zhou, Xiaowang; Zubia, David

2016-10-18

A photovoltaic solar cell comprises a nano-patterned substrate layer. A plurality of nano-windows are etched into an intermediate substrate layer to form the nano-patterned substrate layer. The nano-patterned substrate layer is positioned between an n-type semiconductor layer composed of an n-type semiconductor material and a p-type semiconductor layer composed of a p-type semiconductor material. Semiconductor material accumulates in the plurality of nano-windows, causing a plurality of heterojunctions to form between the n-type semiconductor layer and the p-type semiconductor layer.

A new series of two-dimensional silicon crystals with versatile electronic properties

NASA Astrophysics Data System (ADS)

Chae, Kisung; Kim, Duck Young; Son, Young-Woo

2018-04-01

Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress, its two-dimensional (2D) phases have not yet been explored as much. Here, based on a newly developed systematic ab initio materials searching strategy, we report a series of novel 2D Si crystals with unprecedented structural and electronic properties. The new structures exhibit perfectly planar outermost surface layers of a distorted hexagonal network with their thicknesses varying with the atomic arrangement inside. Dramatic changes in electronic properties ranging from semimetal to semiconducting with indirect energy gaps and even to one with direct energy gaps are realized by varying thickness as well as by surface oxidation. Our predicted 2D Si crystals with flat surfaces and tunable electronic properties will shed light on the development of silicon-based 2D electronics technology.

New organic semiconductor thin film derived from p-toluidine monomer

NASA Astrophysics Data System (ADS)

Al-Hossainy, A. F.; Zoromba, M. Sh

2018-03-01

p-Toluidine was used as a precursor to synthesize new organic compound [(E)-4-methyl-N1-((E)-4-methyl-6-(p-tolylimino) cyclohex-3-en-1-ylidene)-N2-(p-tolyl) benzene-1,2-diamine] (MBD) by oxidative reaction via potassium dichromate as oxidizing agent at room temperature. Spin coater was used to fabricate nano-size crystalline thin film of the MBD with thickness 73 nm. The characterizations of the MBD powder and thin film have been described by various techniques including Fourier Transform Infrared (FT-IR), Mass Spectra, X-ray Diffraction (XRD), Scanning Electron Microscope (SEM), UV-Visible measurements and Atomic Force Microscope (AFM). The results revealed that the MBD as an organic material is semi-crystalline containing benzenoid (Bensbnd Nsbnd Ben) and quinonoid (Quin = N = Quin) structures. Various optical constants such as refractive index (n), and the absorption index, (k) of the MBD thin film were determined. The effect of temperature on the electrical resistivity of MBD film was studied by a Keithley 6517B electrometer. The energy band gap value of the MBD thin film was found to be 2.24 eV. Thus, MBD is located in the semiconductor materials range. In addition, structural and optical mechanisms of MBD nanostructured thin film were investigated. The obtained results illustrate the possibility of controlling the organic semiconductor MBD thin film for the optoelectronic applications.

Soft x ray window encapsulant for HgI2 detectors

NASA Technical Reports Server (NTRS)

Entine, G.; Shah, K.; Squillante, M.

1987-01-01

HgI2 is an excellent semiconductor material for a low energy, room temperature x-ray spectrometer. The high values of the atomic numbers for its constituent elements gives high x-ray and gamma ray stopping power. The band gap of HgI2 is significantly higher than other commonly used semiconductors. Owing to the large value band gap, the leakage current for HgI2 devices is smaller, thus allowing low noise performance. Devices fabricated from HgI2 crystals have demonstrated energy resolution sufficient to distinguish the x-ray emission from the neighboring elements on the periodic table. Also the power requirements of HgI2 are very low. These characteristics make a HgI2 spectrometer an ideal component in a satellite based detection system. Unfortunately, HgI2 crystals tend to deteriorate with time, even if protected by standard semiconductor encapsulants. This degradation ruins the performance of the device in terms of its energy resolution and pulse amplitude. The degrading mechanism is believed to be material loss occurring from below the electrodes, due to high vapor pressure of HgI2 at room temperature. To address this major obstacle to rapid expansion of HgI2 technology, a research program aimed at improving device stability by encapsulation with inert polymeric materials was carried out. The program focused specifically on optimizing the encapsulant materials and their deposition techniques. The principal objectives for this program were device encapsulation, device testing, and accelerated testing to ensure very long term stability of these high resolution sensors. A variety of encapsulants were investigated with the selection criteria based on their chemical diffusion barrier properties, mechanical stability, reactivity, and morphology of encapsulant films. The investigation covered different classes of encapsulants including solvent based encapsulants, vapor deposited encapsulants, and plasma polymerized encapsulants. A variety of characterization techniques were employed to examine their effectiveness in stabilizing HgI2 devices; these included permeability evaluation, vacuum and heat testing, scanning electron microscopy (SEM) as well as studying the detector performance of coated detectors. The plasma polymerized films appear to have entirely solved the HgI2 degradation problem. Another achievement of this program was the development of an accelerated testing technique which correlates extremely well with long term tesing.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gupta, Arunava; Prevelige, Peter E

The primary goal of the project was to develop protein-templated approaches for the synthesis and directed assembly of semiconductor nanomaterials that are efficient for visible light absorption and hydrogen production. In general, visible-light-driven photocatalysis reactions exhibit low quantum efficiency for solar energy conversion primarily because of materials-related issues and limitations, such as the control of the band gap, band structure, photochemical stability, and available reactive surface area of the photocatalyst. Synthesis of multicomponent hierarchical nano-architectures, consisting of semiconductor nanoparticles (NPs) with desired optical properties fabricated to maximize spatial proximity for optimum electron and energy transfer represents an attractive route formore » addressing the problem. Virus capsids are highly symmetrical, self-assembling protein cage nanoparticles that exist in a range of sizes and symmetries. Selective deposition of inorganic, by design, at specific locations on virus capsids affords precise control over the size, spacing, and assembly of nanomaterials, resulting in uniform and reproducible nano-architectures. We utilized the self-assembling capabilities of the 420 subunit, 60 nm icosahedral, P22 virus capsid to direct the nucleation, growth, and proximity of a range of component materials. Controlled fabrication on the exterior of the temperature stable shell was achieved by genetically encoding specific binding peptides into an externally exposed loop which is displayed on each of the 420 coat protein subunits. Localization of complimentary materials to the interior of the particle was achieved through the use “scaffolding-fusion proteins. The scaffolding domain drives coat protein polymerization resulting in a coat protein shell surrounding a core of approximately 300 scaffolding/fusion molecules. The fusion domain comprises a peptide which specifically binds the semiconductor material of interest.« less

Light emitting diode with porous SiC substrate and method for fabricating

DOEpatents

Li, Ting; Ibbetson, James; Keller, Bernd

2005-12-06

A method and apparatus for forming a porous layer on the surface of a semiconductor material wherein an electrolyte is provided and is placed in contact with one or more surfaces of a layer of semiconductor material. The electrolyte is heated and a bias is introduced across said electrolyte and the semiconductor material causing a current to flow between the electrolyte and the semiconductor material. The current forms a porous layer on the one or more surfaces of the semiconductor material in contact with the electrolyte. The semiconductor material with its porous layer can serve as a substrate for a light emitter. A semiconductor emission region can be formed on the substrate. The emission region is capable of emitting light omnidirectionally in response to a bias, with the porous layer enhancing extraction of the emitting region light passing through the substrate.

High electron mobility and quantum oscillations in non-encapsulated ultrathin semiconducting Bi 2O 2Se

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Jinxiong; Yuan, Hongtao; Meng, Mengmeng

Identifying new two-dimensional (2D) materials with both high carrier mobility and a large electronic band gap is critical for novel electronics and optoelectronics applications. Here, we demonstrated a new air-stable ultrahigh-mobility layered Bi 2O 2Se semiconductor with a large band gap of ~ 0.8 eV and a low effective mass of ~ 0.14 m 0. High-quality 2D Bi2O2Se crystals with a thickness down to a monolayer and a domain size greater than 200 μm were readily grown by chemical vapor deposition (CVD). Size-tunable band gap of Bi 2O 2Se was found to increase as thinning down to the monolayer duemore » to the quantum confinement effect. An ultrahigh Hall mobility of > 20,000 cm 2 V -1 s -1 was achieved in as-grown Bi 2O 2Se flakes at 1.9 K, which allows for the observation of Shubnikov–de Haas quantum oscillations. Top-gated field-effect transistors based on CVD-grown 2D Bi 2O 2Se crystals (down to bilayer) exhibited high Hall mobility (up to 450 cm 2 V -1 s -1), large current on/off ratios (>106) and near-ideal subthreshold swings (~65 mV/dec) at room temperature. Our results make the high-mobility 2D Bi 2O 2Se semiconductor a promising candidate for future high-speed and low-power electronic applications.« less

High electron mobility and quantum oscillations in non-encapsulated ultrathin semiconducting Bi 2O 2Se

DOE PAGES

Wu, Jinxiong; Yuan, Hongtao; Meng, Mengmeng; ...

2017-04-03

Identifying new two-dimensional (2D) materials with both high carrier mobility and a large electronic band gap is critical for novel electronics and optoelectronics applications. Here, we demonstrated a new air-stable ultrahigh-mobility layered Bi 2O 2Se semiconductor with a large band gap of ~ 0.8 eV and a low effective mass of ~ 0.14 m 0. High-quality 2D Bi2O2Se crystals with a thickness down to a monolayer and a domain size greater than 200 μm were readily grown by chemical vapor deposition (CVD). Size-tunable band gap of Bi 2O 2Se was found to increase as thinning down to the monolayer duemore » to the quantum confinement effect. An ultrahigh Hall mobility of > 20,000 cm 2 V -1 s -1 was achieved in as-grown Bi 2O 2Se flakes at 1.9 K, which allows for the observation of Shubnikov–de Haas quantum oscillations. Top-gated field-effect transistors based on CVD-grown 2D Bi 2O 2Se crystals (down to bilayer) exhibited high Hall mobility (up to 450 cm 2 V -1 s -1), large current on/off ratios (>106) and near-ideal subthreshold swings (~65 mV/dec) at room temperature. Our results make the high-mobility 2D Bi 2O 2Se semiconductor a promising candidate for future high-speed and low-power electronic applications.« less

Intermediate-band photosensitive device with quantum dots embedded in energy fence barrier

DOEpatents

Forrest, Stephen R.; Wei, Guodan

2010-07-06

A plurality of layers of a first semiconductor material and a plurality of dots-in-a-fence barriers disposed in a stack between a first electrode and a second electrode. Each dots-in-a-fence barrier consists essentially of a plurality of quantum dots of a second semiconductor material embedded between and in direct contact with two layers of a third semiconductor material. Wave functions of the quantum dots overlap as at least one intermediate band. The layers of the third semiconductor material are arranged as tunneling barriers to require a first electron and/or a first hole in a layer of the first material to perform quantum mechanical tunneling to reach the second material within a respective quantum dot, and to require a second electron and/or a second hole in a layer of the first semiconductor material to perform quantum mechanical tunneling to reach another layer of the first semiconductor material.

Investigation of Optical and Electrical Properties of Wide Band Gap Materials

DTIC Science & Technology

1976-06-01

porous and heterogeneous. 22 IF 3. CRYSTAL GROWTH OF HgS A. Background fI’ Mercury sulfide is a wide bandgap semiconductor which is of considerable...I24 I 23 Mercury sulfide exists in two modifications, cinnabar (a-HgS) and metacinnabar (0-HgS). The a phase crystallizes in an unusual, dihedrally...5.817 ) at 26 °C, with Eg = -0.15 eV. An early technique, reported by Hamilton 31, on the synthesis of single crystals of the sulphides of Zn, Cd

Wide Band Gap Semiconductors Symposium Held in Boston, Massachusetts on 2-6 December 1991. Materials Research Society Symposium Proceedings. Volume 242

DTIC Science & Technology

1992-01-01

equation and taking into account the phase changes which occur at the surface of the irradiated solid. Intense pulsed laser irradiation induces rapid...resulted in the realization of pn junction light emitting devices operating in the blue and blue/green portion of the spectrum such as pulsed lasers (3M...such as pulse lasers [3-51 and multiple quantum well light emitting devices 16). It is expected that these recent developments will open a new stage of

Carbon p Electron Ferromagnetism in Silicon Carbide

PubMed Central

Wang, Yutian; Liu, Yu; Wang, Gang; Anwand, Wolfgang; Jenkins, Catherine A.; Arenholz, Elke; Munnik, Frans; Gordan, Ovidiu D.; Salvan, Georgeta; Zahn, Dietrich R. T.; Chen, Xiaolong; Gemming, Sibylle; Helm, Manfred; Zhou, Shengqiang

2015-01-01

Ferromagnetism can occur in wide-band gap semiconductors as well as in carbon-based materials when specific defects are introduced. It is thus desirable to establish a direct relation between the defects and the resulting ferromagnetism. Here, we contribute to revealing the origin of defect-induced ferromagnetism using SiC as a prototypical example. We show that the long-range ferromagnetic coupling can be attributed to the p electrons of the nearest-neighbor carbon atoms around the VSiVC divacancies. Thus, the ferromagnetism is traced down to its microscopic electronic origin. PMID:25758040

Optical switching system and method

DOEpatents

Ranganathan, Radha; Gal, Michael; Taylor, P. Craig

1992-01-01

An optically bistable device is disclosed. The device includes a uniformly thick layer of amorphous silicon to constitute a Fabry-Perot chamber positioned to provide a target area for a probe beam. The probe beam has a maximum energy less than the energy band gap of the amorphous semiconductor. In a preferred embodiment, a multilayer dielectric mirror is positioned on the Fabry-Perot chamber to increase the finesse of switching of the device. The index of refraction of the amorphous material is thermally altered to alter the transmission of the probe beam.

Observation of rapid exciton-exciton annihilation in monolayer molybdenum disulfide.

PubMed

Sun, Dezheng; Rao, Yi; Reider, Georg A; Chen, Gugang; You, Yumeng; Brézin, Louis; Harutyunyan, Avetik R; Heinz, Tony F

2014-10-08

Monolayer MoS2 is a direct-gap two-dimensional semiconductor that exhibits strong electron-hole interactions, leading to the formation of stable excitons and trions. Here we report the existence of efficient exciton-exciton annihilation, a four-body interaction, in this material. Exciton-exciton annihilation was identified experimentally in ultrafast transient absorption measurements through the emergence of a decay channel varying quadratically with exciton density. The rate of exciton-exciton annihilation was determined to be (4.3 ± 1.1) × 10(-2) cm(2)/s at room temperature.

Carbon p electron ferromagnetism in silicon carbide

DOE PAGES

Wang, Yutian; Liu, Yu; Wang, Gang; ...

2015-03-11

Ferromagnetism can occur in wide-band gap semiconductors as well as in carbon-based materials when specific defects are introduced. It is thus desirable to establish a direct relation between the defects and the resulting ferromagnetism. Here, we contribute to revealing the origin of defect-induced ferromagnetism using SiC as a prototypical example. We show that the long-range ferromagnetic coupling can be attributed to the p electrons of the nearest-neighbor carbon atoms around the V SiV C divacancies. Thus, the ferromagnetism is traced down to its microscopic electronic origin.

Growth and high rate reactive ion etching of epitaxially grown barium hexaferrite films on single crystal silicon carbide substrates

NASA Astrophysics Data System (ADS)

Chen, Zhaohui

Ferrites are an invaluable group of insulating magnetic materials used for high frequency microwave applications in such passive electronic devices as isolators, phase shifters, and circulators. Because of their high permeability, non-reciprocal electromagnetic properties, and low eddy current losses, there are no other materials that serve such a broad range of applications. Until recently, they have been widely employed in bulk form, with little success in thin film-based applications in commercial or military microwave technologies. In today's technology, emerging electronic systems, such as high frequency, high power wireless and satellite communications (GPS, Bluetooth, WLAN, commercial radar, etc) thin film materials are in high demand. It is widely recognized that as high frequency devices shift to microwave frequencies the integration of passive devices with semiconductor electronics holds significant advantages in the realization of miniaturization, broader bandwidths, higher performance, speed, power and lower production costs. Thus, the primary objective of this thesis is to explore the integration of ferrite films with wide band gap semiconductor substrates for the realization of monolithic integrated circuits (MICs). This thesis focuses on two key steps for the integration of barium hexaferrite (Ba M-type or BaM) devices on semiconductor substrates. First, the development of high crystal quality ferrite film growth via pulsed laser deposition on wide band gap silicon carbide semiconductor substrates, and second, the effective patterning of BaM films using dry etching techniques. To address part one, BaM films were deposited on 6H silicon carbide (0001) substrates by Pulsed Laser Deposition. X-ray diffraction showed strong crystallographic alignment while pole figures exhibited reflections consistent with epitaxial growth. After optimized annealing, BaM films have a perpendicular magnetic anisotropy field of 16,900 Oe, magnetization (4piMs) of 4.4 kG, and ferromagnetic resonance peak-to-peak derivative linewidth at 53 GHz of 96 Oe. This combination of properties qualifies these films for microwave device applications. This marks the first growth of a microwave ferrite on SiC substrates and offers a new approach in the design and development of mu-wave and mm-wave monolithic integrated circuits. In part two, high-rate reactive ion etching using CHF3/SF6 gas mixtures was successfully demonstrated on BaM films, resulting in high aspect profile features of less than 50 nm in lateral dimension. These demonstrations enable the future integration of ferrites into MIC devices and technologies.

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

2016-08-01

Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.

Progress in the Development of CdTe and CdZnTe Semiconductor Radiation Detectors for Astrophysical and Medical Applications

PubMed Central

Sordo, Stefano Del; Abbene, Leonardo; Caroli, Ezio; Mancini, Anna Maria; Zappettini, Andrea; Ubertini, Pietro

2009-01-01

Over the last decade, cadmium telluride (CdTe) and cadmium zinc telluride (CdZnTe) wide band gap semiconductors have attracted increasing interest as X-ray and gamma ray detectors. Among the traditional high performance spectrometers based on silicon (Si) and germanium (Ge), CdTe and CdZnTe detectors show high detection efficiency and good room temperature performance and are well suited for the development of compact and reliable detection systems. In this paper, we review the current status of research in the development of CdTe and CdZnTe detectors by a comprehensive survey on the material properties, the device characteristics, the different techniques for improving the overall detector performance and some major applications. Astrophysical and medical applications are discussed, pointing out the ongoing Italian research activities on the development of these detectors. PMID:22412323

Modeling direct interband tunneling. I. Bulk semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Andrew, E-mail: pandrew@ucla.edu; Chui, Chi On; California NanoSystems Institute, University of California, Los Angeles, Los Angeles, California 90095

Interband tunneling is frequently studied using the semiclassical Kane model, despite uncertainty about its validity. Revisiting the physical basis of this formula, we find that it neglects coupling to other bands and underestimates transverse tunneling. As a result, significant errors can arise at low and high fields for small and large gap materials, respectively. We derive a simple multiband tunneling model to correct these defects analytically without arbitrary parameters. Through extensive comparison with band structure and quantum transport calculations for bulk InGaAs, InAs, and InSb, we probe the accuracy of the Kane and multiband formulas and establish the superiority ofmore » the latter. We also show that the nonlocal average electric field should be used when applying either of these models to nonuniform potentials. Our findings are important for efficient analysis and simulation of bulk semiconductor devices involving tunneling.« less

Spatially selective hydrogen irradiation of dilute nitride semiconductors: a brief review

NASA Astrophysics Data System (ADS)

Felici, Marco; Pettinari, Giorgio; Biccari, Francesco; Capizzi, Mario; Polimeni, Antonio

2018-05-01

We provide a brief survey of the most recent results obtained by performing spatially selective hydrogen irradiation of dilute nitride semiconductors. The striking effects of the formation of stable N–H complexes in these compounds—coupled to the ultrasharp diffusion profile of H therein—can be exploited to tailor the structural (lattice constant) and optoelectronic (energy gap, refractive index, electron effective mass) properties of the material in the growth plane, with a spatial resolution of a few nm. This can be applied to the fabrication of site-controlled quantum dots (QDs) and wires, but also to the realization of the optical elements required for the on-chip manipulation and routing of qubits in fully integrated photonic circuits. The fabricated QDs—which have shown the ability to emit single photons—can also be deterministically coupled with photonic crystal microcavities, proving their inherent suitability to act as integrated light sources in complex nanophotonic devices.

Composition/bandgap selective dry photochemical etching of semiconductor materials

DOEpatents

Ashby, Carol I. H.; Dishman, James L.

1987-01-01

A method of selectively photochemically dry etching a first semiconductor material of a given composition and direct bandgap Eg.sub.1 in the presence of a second semiconductor material of a different composition and direct bandgap Eg.sub.2, wherein Eg.sub.2 >Eg.sub.1, said second semiconductor material substantially not being etched during said method, comprises subjecting both materials to the same photon flux and to the same gaseous etchant under conditions where said etchant would be ineffective for chemical etching of either material were the photons not present, said photons being of an energy greater than Eg.sub.1 but less than Eg.sub.2, whereby said first semiconductor material is photochemically etched and said second material is substantially not etched.

Apparatus for forming thin-film heterojunction solar cells employing materials selected from the class of I-III-VI.sub.2 chalcopyrite compounds

DOEpatents

Mickelsen, Reid A.; Chen, Wen S.

1983-01-01

Apparatus for forming thin-film, large area solar cells having a relatively high light-to-electrical energy conversion efficiency and characterized in that the cell comprises a p-n-type heterojunction formed of: (i) a first semiconductor layer comprising a photovoltaic active material selected from the class of I-III-VI.sub.2 chalcopyrite ternary materials which is vacuum deposited in a thin "composition-graded" layer ranging from on the order of about 2.5 microns to about 5.0 microns (.congruent.2.5 .mu.m to .congruent.5.0 .mu.m) and wherein the lower region of the photovoltaic active material preferably comprises a low resistivity region of p-type semiconductor material having a superimposed region of relatively high resistivity, transient n-type semiconductor material defining a transient p-n homojunction; and (ii), a second semiconductor layer comprising a low resistivity n-type semiconductor material wherein interdiffusion (a) between the elemental constituents of the two discrete juxtaposed regions of the first semiconductor layer defining a transient p-n homojunction layer, and (b) between the transient n-type material in the first semiconductor layer and the second n-type semiconductor layer, causes the transient n-type material in the first semiconductor layer to evolve into p-type material, thereby defining a thin layer heterojunction device characterized by the absence of voids, vacancies and nodules which tend to reduce the energy conversion efficiency of the system.

Method and structure for passivating semiconductor material

DOEpatents

Pankove, Jacques I.

1981-01-01

A structure for passivating semiconductor material comprises a substrate of crystalline semiconductor material, a relatively thin film of carbon disposed on a surface of the crystalline material, and a layer of hydrogenated amorphous silicon deposited on the carbon film.

Method for depositing high-quality microcrystalline semiconductor materials

DOEpatents

Guha, Subhendu [Bloomfield Hills, MI; Yang, Chi C [Troy, MI; Yan, Baojie [Rochester Hills, MI

2011-03-08

A process for the plasma deposition of a layer of a microcrystalline semiconductor material is carried out by energizing a process gas which includes a precursor of the semiconductor material and a diluent with electromagnetic energy so as to create a plasma therefrom. The plasma deposits a layer of the microcrystalline semiconductor material onto the substrate. The concentration of the diluent in the process gas is varied as a function of the thickness of the layer of microcrystalline semiconductor material which has been deposited. Also disclosed is the use of the process for the preparation of an N-I-P type photovoltaic device.

Structural colored liquid membrane without angle dependence.

PubMed

Takeoka, Yukikazu; Honda, Masaki; Seki, Takahiro; Ishii, Masahiko; Nakamura, Hiroshi

2009-05-01

We have demonstrated for the first time that condensed gel particle suspensions in amorphous-like states display structural color with low angle dependence. This finding is in contrast to the common understanding that a periodic dielectric structure is fundamental to photonic band gap (PBG) production, and it validates the theory that a "tight bonding model" that is applicable to semiconductor systems can also be applied to photonic systems. More practically, this structural colored suspension represents a promising new material for the manufacture of reflective full-color displays with a wide viewing angle and nonfading color materials. This liquid system shows promise as a display material because electronic equipment used for display systems can easily be filled with the liquid in the same way that liquid crystals are currently used.

Atomically thin two-dimensional organic-inorganic hybrid perovskites.

PubMed

Dou, Letian; Wong, Andrew B; Yu, Yi; Lai, Minliang; Kornienko, Nikolay; Eaton, Samuel W; Fu, Anthony; Bischak, Connor G; Ma, Jie; Ding, Tina; Ginsberg, Naomi S; Wang, Lin-Wang; Alivisatos, A Paul; Yang, Peidong

2015-09-25

Organic-inorganic hybrid perovskites, which have proved to be promising semiconductor materials for photovoltaic applications, have been made into atomically thin two-dimensional (2D) sheets. We report the solution-phase growth of single- and few-unit-cell-thick single-crystalline 2D hybrid perovskites of (C4H9NH3)2PbBr4 with well-defined square shape and large size. In contrast to other 2D materials, the hybrid perovskite sheets exhibit an unusual structural relaxation, and this structural change leads to a band gap shift as compared to the bulk crystal. The high-quality 2D crystals exhibit efficient photoluminescence, and color tuning could be achieved by changing sheet thickness as well as composition via the synthesis of related materials. Copyright © 2015, American Association for the Advancement of Science.

CMUTs with high-K atomic layer deposition dielectric material insulation layer.

PubMed

Xu, Toby; Tekes, Coskun; Degertekin, F

2014-12-01

Use of high-κ dielectric, atomic layer deposition (ALD) materials as an insulation layer material for capacitive micromachined ultrasonic transducers (CMUTs) is investigated. The effect of insulation layer material and thickness on CMUT performance is evaluated using a simple parallel plate model. The model shows that both high dielectric constant and the electrical breakdown strength are important for the dielectric material, and significant performance improvement can be achieved, especially as the vacuum gap thickness is reduced. In particular, ALD hafnium oxide (HfO2) is evaluated and used as an improvement over plasma-enhanced chemical vapor deposition (PECVD) silicon nitride (Six)Ny)) for CMUTs fabricated by a low-temperature, complementary metal oxide semiconductor transistor-compatible, sacrificial release method. Relevant properties of ALD HfO2) such as dielectric constant and breakdown strength are characterized to further guide CMUT design. Experiments are performed on parallel fabricated test CMUTs with 50-nm gap and 16.5-MHz center frequency to measure and compare pressure output and receive sensitivity for 200-nm PECVD Six)Ny) and 100-nm HfO2) insulation layers. Results for this particular design show a 6-dB improvement in receiver output with the collapse voltage reduced by one-half; while in transmit mode, half the input voltage is needed to achieve the same maximum output pressure.

Nanomembrane structures having mixed crystalline orientations and compositions

DOEpatents

Lagally, Max G.; Scott, Shelley A.; Savage, Donald E.

2014-08-12

The present nanomembrane structures include a multilayer film comprising a single-crystalline layer of semiconductor material disposed between two other single-crystalline layers of semiconductor material. A plurality of holes extending through the nanomembrane are at least partially, and preferably entirely, filled with a filler material which is also a semiconductor, but which differs from the nanomembrane semiconductor materials in composition, crystal orientation, or both.

Method of Promoting Single Crystal Growth During Melt Growth of Semiconductors

NASA Technical Reports Server (NTRS)

Su, Ching-Hua (Inventor)

2013-01-01

The method of the invention promotes single crystal growth during fabrication of melt growth semiconductors. A growth ampoule and its tip have a semiconductor source material placed therein. The growth ampoule is placed in a first thermal environment that raises the temperature of the semiconductor source material to its liquidus temperature. The growth ampoule is then transitioned to a second thermal environment that causes the semiconductor source material in the growth ampoule's tip to attain a temperature that is below the semiconductor source material's solidus temperature. The growth ampoule so-transitioned is then mechanically perturbed to induce single crystal growth at the growth ampoule's tip.

Protection of inorganic semiconductors for sustained, efficient photoelectrochemical water oxidation

DOE PAGES

Lichterman, Michael F.; Sun, Ke; Hu, Shu; ...

2015-10-25

Small-band-gap (E g < 2 eV) semiconductors must be stabilized for use in integrated devices that convert solar energy into the bonding energy of a reduced fuel, specifically H 2 (g) or a reduced-carbon species such as CH 3 OH or CH 4 . To sustainably and scalably complete the fuel cycle, electrons must be liberated through the oxidation of water to O 2 (g). Strongly acidic or strongly alkaline electrolytes are needed to enable efficient and intrinsically safe operation of a full solar-driven water-splitting system. But, under water-oxidation conditions, the small-band-gap semiconductors required for efficient cell operation aremore » unstable, either dissolving or forming insulating surface oxides. Here, we describe herein recent progress in the protection of semiconductor photoanodes under such operational conditions. We specifically describe the properties of two protective overlayers, TiO 2 /Ni and NiO x , both of which have demonstrated the ability to protect otherwise unstable semiconductors for > 100 h of continuous solar-driven water oxidation when in contact with a highly alkaline aqueous electrolyte (1.0 M KOH(aq)). Furthermore, the stabilization of various semiconductor photoanodes is reviewed in the context of the electronic characteristics and a mechanistic analysis of the TiO 2 films, along with a discussion of the optical, catalytic, and electronic nature of NiO x films for stabilization of semiconductor photoanodes for water oxidation.« less

The possibility of chemically inert, graphene-based all-carbon electronic devices with 0.8 eV gap.

PubMed

Qi, Jing Shan; Huang, Jian Yu; Feng, Ji; Shi, Da Ning; Li, Ju

2011-05-24

Graphene is an interesting electronic material. However, flat monolayer graphene does not have significant gap in the electronic density of states, required for a large on-off ratio in logic applications. We propose here a novel device architecture, composed of self-folded carbon nanotube-graphene hybrids, which have been recently observed experimentally in Joule-heated graphene. These experiments demonstrated the feasibility of cutting, folding, and welding few-layer graphene in situ to form all-carbon nanostructures with complex topologies. The electronic gap of self-folded nanotubes can be combined with the semimetallicity of graphene electrodes to form a "metal-semiconductor-metal" junction. By ab initio calculations we demonstrate large energy gaps in the transmission spectra of such junctions, which preserve the intrinsic transport characteristics of the semiconducting nanotubes despite topologically necessary disinclinations at the flat graphene-curved nanotube interface. These all-carbon devices are proposed to be constructed by contact probe cutting and high-temperature annealing and, if produced, would be chemically stable at room temperature under normal gas environments.

Lattice matched semiconductor growth on crystalline metallic substrates

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2013-11-05

Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a metal or metal alloy substrate having a crystalline surface with a known lattice parameter (a). The methods further include growing a crystalline semiconductor alloy layer on the crystalline substrate surface by coincident site lattice matched epitaxy. The semiconductor layer may be grown without any buffer layer between the alloy and the crystalline surface of the substrate. The semiconductor alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter (a). The semiconductor alloy may further be prepared to have a selected band gap.

Semiconductor of spinons: from Ising band insulator to orthogonal band insulator.

PubMed

Farajollahpour, T; Jafari, S A

2018-01-10

We use the ionic Hubbard model to study the effects of strong correlations on a two-dimensional semiconductor. The spectral gap in the limit where on-site interactions are zero is set by the staggered ionic potential, while in the strong interaction limit it is set by the Hubbard U. Combining mean field solutions of the slave spin and slave rotor methods, we propose two interesting gapped phases in between: (i) the insulating phase before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons by the staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons, giving rise to the 'ARPES-dark' state where the ARPES gap will be larger than the optical and thermal gap. (ii) The Ising insulator corresponding to ordered phase of the Ising variable is characterized by single-particle excitations whose dispersion is controlled by Ising-like temperature and field dependences. The temperature can be conveniently employed to drive a phase transition between these two insulating phases where Ising exponents become measurable by ARPES and cyclotron resonance. The rare earth monochalcogenide semiconductors where the magneto-resistance is anomalously large can be a candidate system for the Ising band insulator. We argue that the Ising and orthogonal insulating phases require strong enough ionic potential to survive the downward renormalization of the ionic potential caused by Hubbard U.

Semiconductor of spinons: from Ising band insulator to orthogonal band insulator

NASA Astrophysics Data System (ADS)

Farajollahpour, T.; Jafari, S. A.

2018-01-01

We use the ionic Hubbard model to study the effects of strong correlations on a two-dimensional semiconductor. The spectral gap in the limit where on-site interactions are zero is set by the staggered ionic potential, while in the strong interaction limit it is set by the Hubbard U. Combining mean field solutions of the slave spin and slave rotor methods, we propose two interesting gapped phases in between: (i) the insulating phase before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons by the staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons, giving rise to the ‘ARPES-dark’ state where the ARPES gap will be larger than the optical and thermal gap. (ii) The Ising insulator corresponding to ordered phase of the Ising variable is characterized by single-particle excitations whose dispersion is controlled by Ising-like temperature and field dependences. The temperature can be conveniently employed to drive a phase transition between these two insulating phases where Ising exponents become measurable by ARPES and cyclotron resonance. The rare earth monochalcogenide semiconductors where the magneto-resistance is anomalously large can be a candidate system for the Ising band insulator. We argue that the Ising and orthogonal insulating phases require strong enough ionic potential to survive the downward renormalization of the ionic potential caused by Hubbard U.

Photo-excited multi-frequency terahertz switch based on a composite metamaterial structure

NASA Astrophysics Data System (ADS)

Ji, Hongyu; Zhang, Bo; Wang, Guocui; Wang, Wei; Shen, Jingling

2018-04-01

We propose a photo-excited tunable multi-frequency metamaterial (MM) switch that can be used in the terahertz region. This metamaterial switch is composed of a polyimide substrate and a hybrid metal-semiconductor square split-ring resonator (SRR) with two gaps, with various semiconductors placed in critical regions of the metallic resonator. By changing the incident pump power, we were able to tune the conductivity of the diverse semiconductors filling the gaps of the SRR, and by using an external exciting beam, we were able to modulate the resonant absorption properties of the composite metamaterial structure. We demonstrated the tunable multi-frequency metamaterial switch by irradiating the composite metamaterial structure with a pump laser. In addition, we proposed a tunable metamaterial switch based on a circular metallic split-ring resonator.

TiO2 film/Cu2O microgrid heterojunction with photocatalytic activity under solar light irradiation.

PubMed

Zhang, Junying; Zhu, Hailing; Zheng, Shukai; Pan, Feng; Wang, Tianmin

2009-10-01

Coupling a narrow-band-gap semiconductor with TiO(2) is an effective method to produce photocatalysts that work under UV-vis light irradiation. Usually photocatalytic coupled-semiconductors exist mainly as powders, and photocatalytic activity is only favored when a small loading amount of narrow-band-gap semiconductor is used. Here we propose a heavy-loading photocatalyst configuration in which 51% of the surface of the TiO(2) film is covered by a Cu(2)O microgrid. The coupled system shows higher photocatalytic activity under solar light irradiation than TiO(2) and Cu(2)O films. This improved performance is due to the efficient charge transfer between the two phases and the similar opportunity each has to be exposed to irradiation and adsorbates.

Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase.

PubMed

De, Amrit; Pryor, Craig E

2014-01-29

Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the lonsdaleite (hexagonal diamond) phase using a transferable model empirical pseudopotential method with spin–orbit interactions. We calculate their band structures and extract various relevant parameters. Differences between the cubic and hexagonal phases are highlighted by comparing their densities of states. While diamond and Si remain indirect gap semiconductors in the lonsdaleite phase, Ge transforms into a direct gap semiconductor with a much smaller bandgap. We also calculate complex dielectric functions for different optical polarizations and find strong optical anisotropy. We further provide expansion parameters for the dielectric functions in terms of Lorentz oscillators.

Method and apparatus for use of III-nitride wide bandgap semiconductors in optical communications

DOEpatents

Hui, Rongqing [Lenexa, KS; Jiang, Hong-Xing [Manhattan, KS; Lin, Jing-Yu [Manhattan, KS

2008-03-18

The present disclosure relates to the use of III-nitride wide bandgap semiconductor materials for optical communications. In one embodiment, an optical device includes an optical waveguide device fabricated using a III-nitride semiconductor material. The III-nitride semiconductor material provides for an electrically controllable refractive index. The optical waveguide device provides for high speed optical communications in an infrared wavelength region. In one embodiment, an optical amplifier is provided using optical coatings at the facet ends of a waveguide formed of erbium-doped III-nitride semiconductor materials.

Calculating the optical properties of defects and surfaces in wide band gap materials

NASA Astrophysics Data System (ADS)

Deák, Peter

2018-04-01

The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

Composition/bandgap selective dry photochemical etching of semiconductor materials

DOEpatents

Ashby, C.I.H.; Dishman, J.L.

1985-10-11

Disclosed is a method of selectively photochemically dry etching a first semiconductor material of a given composition and direct bandgap Eg/sub 1/ in the presence of a second semiconductor material of a different composition and direct bandgap Eg/sub 2/, wherein Eg/sub 2/ > Eg/sub 1/, said second semiconductor material substantially not being etched during said method. The method comprises subjecting both materials to the same photon flux and to the same gaseous etchant under conditions where said etchant would be ineffective for chemical etching of either material were the photons not present, said photons being of an energy greater than Eg/sub 1/ but less than Eg/sub 2/, whereby said first semiconductor material is photochemically etched and said second material is substantially not etched.

Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites.

PubMed

Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C; Schueller, Emily C; Kontsevoi, Oleg Y; Seshadri, Ram; Kanatzidis, Mercouri G

2018-05-02

The newly introduced class of 3D halide perovskites, termed "hollow" perovskites, has been recently demonstrated as light absorbing semiconductor materials for fabricating lead-free perovskite solar cells with enhanced efficiency and superior stability. Hollow perovskites derive from three-dimensional (3D) AMX 3 perovskites ( A = methylammonium (MA), formamidinium (FA); M = Sn, Pb; X = Cl, Br, I), where small molecules such as ethylenediammonium cations ( en) can be incorporated as the dication without altering the structure dimensionality. We present in this work the inherent structural properties of the hollow perovskites and expand this class of materials to the Pb-based analogues. Through a combination of physical and spectroscopic methods (XRD, gas pycnometry, 1 H NMR, TGA, SEM/EDX), we have assigned the general formula (A) 1- x ( en) x (M) 1-0.7 x (X) 3-0.4 x to the hollow perovskites. The incorporation of en in the 3D perovskite structure leads to massive M and X vacancies in the 3D [ MX 3 ] framework, thus the term hollow. The resulting materials are semiconductors with significantly blue-shifted direct band gaps from 1.25 to 1.51 eV for Sn-based perovskites and from 1.53 to 2.1 eV for the Pb-based analogues. The increased structural disorder and hollow nature were validated by single crystal X-ray diffraction analysis as well as pair distribution function (PDF) analysis. Density functional theory (DFT) calculations support the experimental trends and suggest that the observed widening of the band gap is attributed to the massive M and X vacancies, which create a less connected 3D hollow structure. The resulting materials have superior air stability, where in the case of Sn-based hollow perovskites it exceeds two orders of temporal magnitude compared to the conventional full perovskites of MASnI 3 and FASnI 3 . The hollow perovskite compounds pose as a new platform of promising light absorbers that can be utilized in single junction or tandem solar cells.

Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study.

PubMed

Flores, Efracio Mamani; Gouvea, Rogério Almeida; Piotrowski, Maurício Jeomar; Moreira, Mário Lucio

2018-02-14

The engineering of semiconductor materials for the development of solar cells is of great importance today. Two topics are considered to be of critical importance for the efficiency of Grätzel-type solar cells, the efficiency of charge separation and the efficiency of charge carrier transfer. Thus, one research focus is the combination of semiconductor materials with the aim of reducing charge recombination, which occurs by spatial charge separation. From an experimental point of view, the combining of materials can be achieved by decorating a core with a shell of another material resulting in a core-shell system, which allows control of the desired photoelectronic properties. In this context, a computational simulation is mandatory for the atomistic understanding of possible semiconductor combinations and for the prediction of their properties. Considering the construction of ZnO/ZnX (X = S, Se or Te) interfaces, we seek to investigate the electronic influence of the shell (ZnX) on the core (ZnO) and, consequently, find out which of the interfaces would present the appropriate properties for (Grätzel-type) solar cell applications. To perform this study, we have employed density functional theory (DFT) calculations, considering the Perdew-Burke-Ernzerhof (PBE) functional. However, it is well-known that plain DFT fails to describe strong electronic correlated materials where, in general, an underestimation of the band gap is obtained. Thus, to obtain the correct description of the electronic properties, a Hubbard correction was employed, i.e. PBE+U calculations. The PBE+U methodology provided the correct electronic structure properties for bulk ZnO in good agreement with experimental values (99.4%). The ZnO/ZnX interfaces were built and were composed of six ZnO layers and two ZnX layers, which represents the decoration process. The core-shell band gap was 2.2 eV for ZnO/ZnS, ∼1.71 eV for ZnO/ZnSe and ∼0.95 eV for ZnO/ZnTe, which also exhibited a type-II band alignment. Bader charge analysis showed an accumulation of charges in the 6th layer of ZnO for the three ZnO/ZnX interfaces. On the basis of these results, we have proposed that ZnO/ZnS and ZnO/ZnSe core-shell structures can be applied as good candidates (with better efficiency) for photovoltaic devices.

Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment.

PubMed

Yan, Rusen; Fathipour, Sara; Han, Yimo; Song, Bo; Xiao, Shudong; Li, Mingda; Ma, Nan; Protasenko, Vladimir; Muller, David A; Jena, Debdeep; Xing, Huili Grace

2015-09-09

van der Waals (vdW) heterojunctions composed of two-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibits novel physics phenomena that can power a range of electronic and photonic applications. Here, we present the first demonstration of an important building block in vdW solids: room temperature Esaki tunnel diodes. The Esaki diodes were realized in vdW heterostructures made of black phosphorus (BP) and tin diselenide (SnSe2), two layered semiconductors that possess a broken-gap energy band offset. The presence of a thin insulating barrier between BP and SnSe2 enabled the observation of a prominent negative differential resistance (NDR) region in the forward-bias current-voltage characteristics, with a peak to valley ratio of 1.8 at 300 K and 2.8 at 80 K. A weak temperature dependence of the NDR indicates electron tunneling being the dominant transport mechanism, and a theoretical model shows excellent agreement with the experimental results. Furthermore, the broken-gap band alignment is confirmed by the junction photoresponse, and the phosphorus double planes in a single layer of BP are resolved in transmission electron microscopy (TEM) for the first time. Our results represent a significant advance in the fundamental understanding of vdW heterojunctions and broaden the potential applications of 2D layered materials.

Preferential Charge Generation at Aggregate Sites in Narrow Band Gap Infrared Photoresponsive Polymer Semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sulas, Dana B.; London, Alexander E.; Huang, Lifeng

Infrared organic photodetector materials are investigated using transient absorption spectroscopy, demonstrating that ultrafast charge generation assisted by polymer aggregation is essential to compensate for the energy gap law, which dictates that excited state lifetimes decrease as the band gap narrows. Short sub–picosecond singlet exciton lifetimes are measured in a structurally related series of infrared–absorbing copolymers that consist of alternating cyclopentadithiophene electron–rich “push” units and strong electron–deficient “pull” units, including benzothiadiazole, benzoselenadiazole, pyridalselenadiazole, or thiadiazoloquinoxaline. While the ultrafast lifetimes of excitons localized on individual polymer chains suggest that charge carrier generation will be inefficient, high detectivity for polymer:PC 71BM infrared photodetectorsmore » is measured in the 0.6 < λ < 1.5 µm range. The photophysical processes leading to charge generation are investigated by performing a global analysis on transient absorption data of blended polymer:PC 71BM films. In these blends, charge carriers form primarily at polymer aggregate sites on the ultrafast time scale (within our instrument response), leaving quickly decaying single–chain excitons unquenched. Lastly, the results have important implications for the further development of organic infrared optoelectronic devices, where targeting processes such as excited state delocalization over aggregates may be necessary to mitigate losses to ultrafast exciton decay as materials with even lower band gaps are developed.« less

Preferential Charge Generation at Aggregate Sites in Narrow Band Gap Infrared Photoresponsive Polymer Semiconductors

DOE PAGES

Sulas, Dana B.; London, Alexander E.; Huang, Lifeng; ...

2018-02-13

Infrared organic photodetector materials are investigated using transient absorption spectroscopy, demonstrating that ultrafast charge generation assisted by polymer aggregation is essential to compensate for the energy gap law, which dictates that excited state lifetimes decrease as the band gap narrows. Short sub–picosecond singlet exciton lifetimes are measured in a structurally related series of infrared–absorbing copolymers that consist of alternating cyclopentadithiophene electron–rich “push” units and strong electron–deficient “pull” units, including benzothiadiazole, benzoselenadiazole, pyridalselenadiazole, or thiadiazoloquinoxaline. While the ultrafast lifetimes of excitons localized on individual polymer chains suggest that charge carrier generation will be inefficient, high detectivity for polymer:PC 71BM infrared photodetectorsmore » is measured in the 0.6 < λ < 1.5 µm range. The photophysical processes leading to charge generation are investigated by performing a global analysis on transient absorption data of blended polymer:PC 71BM films. In these blends, charge carriers form primarily at polymer aggregate sites on the ultrafast time scale (within our instrument response), leaving quickly decaying single–chain excitons unquenched. Lastly, the results have important implications for the further development of organic infrared optoelectronic devices, where targeting processes such as excited state delocalization over aggregates may be necessary to mitigate losses to ultrafast exciton decay as materials with even lower band gaps are developed.« less

New family of graphene-based organic semiconductors: An investigation of photon-induced electronic structure manipulation in half-fluorinated graphene

NASA Astrophysics Data System (ADS)

Walter, Andrew L.; Sahin, Hasan; Kang, Jun; Jeon, Ki-Joon; Bostwick, Aaron; Horzum, Seyda; Moreschini, Luca; Chang, Young Jun; Peeters, Francois M.; Horn, Karsten; Rotenberg, Eli

2016-02-01

The application of graphene to electronic and optoelectronic devices is limited by the absence of reliable semiconducting variants of this material. A promising candidate in this respect is graphene oxide, with a band gap on the order of ˜5 eV , however, this has a finite density of states at the Fermi level. Here, we examine the electronic structure of three variants of half -fluorinated carbon on Sic(0001), i.e., the (6 √{3 }×6 √{3 } ) R 30∘ C/SiC "buffer layer," graphene on this (6 √{3 }×6 √{3 } ) R 30∘ C/SiC buffer layer, and graphene decoupled from the SiC substrate by hydrogen intercalation. Using angle-resolved photoemission, core level photoemission, and x-ray absorption, we show that the electronic, chemical, and physical structure of all three variants is remarkably similar, exhibiting a large band gap and a vanishing density of states at the Fermi level. These results are explained in terms of first-principles calculations. This material thus appears very suitable for applications, even more so since it is prepared on a processing-friendly substrate. We also investigate two separate UV photon-induced modifications of the electronic structure that transform the insulating samples (6.2-eV band gap) into semiconducting (˜2.5 -eV band gap) and metallic regions, respectively.

Improved half-metallic gap of zincblende half-metal superlattices with the Tran-Blaha modified Becke-Johnson density functional

NASA Astrophysics Data System (ADS)

Guo, San-Dong

2016-08-01

Binary transition-metal pnictides and chalcogenides half-metallic ferromagnetic materials with zincblende structure, being compatible with current semiconductor technology, can be used to make high-performance spintronic devices. Here, we investigate electronic structures and magnetic properties of composite structure ((CrX)2 /(YX)2 (X=As, Sb; Se, Te and Y=Ga; Zn) superlattices) of zincblende half-metallic ferromagnetism and semiconductor by using Tran and Blaha's modified Becke and Johnson (mBJ) exchange potential. Calculated results show that they all are half-metallic ferromagnets with both generalized gradient approximation (GGA) and mBJ, and the total magnetic moment per formula unit follows a Slater-Pauling-like "rule of 8". The key half-metallic gaps by using mBJ are enhanced with respect to GGA results, which is because mBJ makes the occupied minority-spin p-bands move toward lower energy, but toward higher energy for empty minority-spin Cr-d bands. When the spin-orbit coupling (SOC) is included, the spin polarization deviates from 100%, and a most reduced polarization of 98.3% for (CrSb)2 /(GaSb)2, which indicates that SOC has small effects, of the order of 1%, in the considered four kinds of superlattice.

Band offset and electron affinity of MBE-grown SnSe2

NASA Astrophysics Data System (ADS)

Zhang, Qin; Li, Mingda Oscar; Lochocki, Edward B.; Vishwanath, Suresh; Liu, Xinyu; Yan, Rusen; Lien, Huai-Hsun; Dobrowolska, Malgorzata; Furdyna, Jacek; Shen, Kyle M.; Cheng, Guangjun; Hight Walker, Angela R.; Gundlach, David J.; Xing, Huili G.; Nguyen, N. V.

2018-01-01

SnSe2 is currently considered a potential two-dimensional material that can form a near-broken gap heterojunction in a tunnel field-effect transistor due to its large electron affinity which is experimentally confirmed in this letter. With the results from internal photoemission and angle-resolved photoemission spectroscopy performed on Al/Al2O3/SnSe2/GaAs and SnSe2/GaAs test structures where SnSe2 is grown on GaAs by molecular beam epitaxy, we ascertain a (5.2 ± 0.1) eV electron affinity of SnSe2. The band offset from the SnSe2 Fermi level to the Al2O3 conduction band minimum is found to be (3.3 ± 0.05) eV and SnSe2 is seen to have a high level of intrinsic electron (n-type) doping with the Fermi level positioned at about 0.2 eV above its conduction band minimum. It is concluded that the electron affinity of SnSe2 is larger than that of most semiconductors and can be combined with other appropriate semiconductors to form near broken-gap heterojunctions for the tunnel field-effect transistor that can potentially achieve high on-currents.

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif, E-mail: ertekin@illinois.edu

2015-12-14

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlledmore » and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.« less

Stable surface passivation process for compound semiconductors

DOEpatents

Ashby, Carol I. H.

2001-01-01

A passivation process for a previously sulfided, selenided or tellurated III-V compound semiconductor surface. The concentration of undesired mid-gap surface states on a compound semiconductor surface is reduced by the formation of a near-monolayer of metal-(sulfur and/or selenium and/or tellurium)-semiconductor that is effective for long term passivation of the underlying semiconductor surface. Starting with the III-V compound semiconductor surface, any oxidation present thereon is substantially removed and the surface is then treated with sulfur, selenium or tellurium to form a near-monolayer of chalcogen-semiconductor of the surface in an oxygen-free atmosphere. This chalcogenated surface is then contacted with a solution of a metal that will form a low solubility chalcogenide to form a near-monolayer of metal-chalcogen-semiconductor. The resulting passivating layer provides long term protection for the underlying surface at or above the level achieved by a freshly chalcogenated compound semiconductor surface in an oxygen free atmosphere.

A comparative study of thermoelectric properties of CuGaTe2 by using PBE and MBJ potentials

NASA Astrophysics Data System (ADS)

Sharma, Sonu; Singh, Birender; Kumar, Pradeep

2018-04-01

We have investigated the electronic and thermoelectric properties of CuGaTe2 by combining the first principle calculations with Boltzmann transport theory. The electronic properties show that CuGaTe2 is a direct band semiconductor with large band gap at r-point. The band gaps are computed by using PBE and mBJ potentials and value obtained with mBJ is much closer to the experimental value. Partial density of states plots show that the band gap is formed by the hybridization between 3d states of Cu atom, 4s and 4p states of Ga atom and 5p states of Te atom. Very large value (˜300 µVK-1) of Seebeck coefficient is obtained for this compound. Figure-of-merit calculated by using transport coefficients is also found to be very large for the entire temperature range and CuGaTe2 is a good thermoelectric material.

Monte Carlo simulation to calculate the rate of 137Cs gamma rays dispersion in gallium arsenide compound

NASA Astrophysics Data System (ADS)

Haider, F. A.; Chee, F. P.; Abu Hassan, H.; Saafie, S.

2017-01-01

Radiation effects on Gallium Arsenide (GaAs) have been tested by exposing samples to Cesium-137 (137Cs) gamma rays. Gallium Arsenide is a basic photonic material for most of the space technology communication, and, therefore, lends itself for applications where this is of concern. Monte Carlo simulations of interaction between direct ionizing radiation and GaAs structure have been performed in TRIM software, being part of SRIM 2011 programming package. An adverse results shows that energy dose does not govern the displacement of atoms and is dependent on the changes of incident angles and thickness of the GaAs target element. At certain thickness of GaAs and incident angle of 137Cs ion, the displacement damage is at its highest value. From the simulation result, it is found that if the thickness of the GaAs semiconductor material is small compared to the projected range at that particular incident energy, the energy loss in the target GaAs will be small. Hence, when the depth of semiconductor material is reduced, the range of damage in the target also decreased. However, the other factors such as quantum size effect, the energy gap between the conduction and valence band must also be taken into consideration when the dimension of the device is diminished.

Electronic and Crystalline Structure, Magnetic Response, and Optical Characterization of Rare-Earth Ruthenate Sr2HoRuO6

NASA Astrophysics Data System (ADS)

Velásquez Moya, X. A.; Cardona, R.; Villa Hernández, J. I.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-03-01

Sr2HoRuO6 ceramic has been synthesized and its structural, morphological, magnetic, optical, and electronic properties studied. Rietveld refinement of x-ray diffraction patterns revealed that this oxide material crystallizes in monoclinic perovskite structure in space group P2 1 /n (no. 14). Scanning electron microscopy revealed polycrystalline surface morphology. x-Ray dispersive spectroscopy suggested that Sr2HoRuO6 was obtained with expected stoichiometry. Magnetic susceptibility curves as a function of temperature revealed ferrimagnetic feature of this material below the Néel temperature T N of 14 K. Evidence of magnetic disorder was provided by the irreversibility observed in the zero-field-cooled and field-cooled responses of the susceptibility below T irr = 169 K. Analysis of the diffuse reflectance spectrum suggested that this material behaves as a semiconductor with energy gap E g of 1.38 eV. Results of band structure and density-of-states calculations are in agreement with the interpretation of Sr2HoRuO6 as a semiconductor. The ferrimagnetic behavior is interpreted as due to exchange mechanisms of d-f (Ru-O-Ho) electrons. The effective magnetic moment calculated from density functional theory was 93.5% of the experimental value obtained from Curie-Weiss fitting of the susceptibility curve.

Variation of crystal structure and optical properties of wurtzite-type oxide semiconductor alloys of β-Cu(Ga,Al)O2

NASA Astrophysics Data System (ADS)

Nagatani, Hiraku; Mizuno, Yuki; Suzuki, Issei; Kita, Masao; Ohashi, Naoki; Omata, Takahisa

2017-06-01

Band-gap engineering of β-CuGaO2 was demonstrated by the alloying of gallium with aluminum, that is, Cu(Ga1-xAlx)O2. The ternary wurtzite β-NaFeO2-type alloys were obtained in the range 0 ≤ x ≤ 0.7, and γ-LiAlO2-type phase appeared in the range 0.7 ≤ x ≤ 1. The energy band gap of wurtzite β-CuGaO2 was controlled in the range between 1.47 and 2.09 eV. A direct band gap for x < 0.6 and indirect band gap for x ≥ 0.6 were proposed based on the structural distortion in the β-NaFeO2-type phase and density functional theory (DFT) calculation of β-CuAlO2. The DFT calculation also indicated that the γ-LiAlO2-type phases appeared in 0.7 ≤ x ≤ 1 are also indirect-gap semiconductors.

Synthesis and characterizations of Cu2ZnSnS4 nanoparticles/carbon nanotube composite as an efficient absorber material for solar cell application

NASA Astrophysics Data System (ADS)

Das, S.; Sa, K.; Alam, I.; Mahakul, P. C.; Raiguru, J.; Subramanyam, B. V. R. S.; Mahanandia, P.

2018-05-01

In this energy crisis era, the urgent calls for clean energy converter realizes the importance of photovoltaic device, which offers the highest probability of delivering a sustainable way of harvesting solar energy. The active absorber layer has its significance towards the performance of photovoltaic device by absorbing solar light and creating electron-hole pair inside layer. Being a direct p-type semiconductor, Cu2ZnSnS4 generally referred as CZTS has emerged as potential absorber towards photovoltaics application in recent decades as it offers the advantage of tunable band gap near optimal region ˜1.45-1.65 eV favorably match the solar spectrum and a high absorption coefficient ˜104 cm-1. The further improvement in the performance of CZTS based photovoltaics has involved the use of carbon nanotubes (CNTs). Semiconductors hybridized with carbonaceous materials (CNTs) have been the center of attraction in the scientific community with beneficial contribution in enhancing optoelectronic properties. The incorporation of CNTs shows effectiveness in charge carrier transfer pathways which ultimately could enhance the photo conversion efficiency (PCE) of photovoltaic device cell (PVC). Here, a facile hydrothermal one-pot synthesis of CZTS nanoparticles and MWCNTs composite towards photovoltaics application is reported. The phase and structural analysis of CZTS nanoparticles as well as CZTS/MWCNTs composite is done by XRD. From FERSEM and TEM (LRTEM & HRTEM) analysis the CZTS nanoparticles decorated over the surface of MWCNTs is confirmed. The optical band gap of CZTS/MWCNTs composite is estimated to be 1.62 eV from UV-Visible spectra.

Synthesis and characterization of the Cu2ZnSnS4 system for photovoltaic applications

NASA Astrophysics Data System (ADS)

Sánchez Pinzón, D. L.; Soracá Perez, G. Y.; Gómez Cuaspud, J. A.; López, E. Vera

2017-01-01

This paper focuses on the synthesis and characterization of a ceramic material based on the Cu2ZnSnS4 system, through the implementation of a hydrothermal route. For this purpose, we started from nitrate dissolutions in a 1.0mol L-1 concentration, which were mixed and treated in a teflon lined vessel steel at 280°C for 48h. The Physicochemical characterization of the solid was evaluated by means of ultraviolet visible spectroscopy (UV-VIS), X-ray diffraction (XRD), Raman spectroscopy, scanning and transmission electron microscopy (SEM-TEM) and solid state impedance spectroscopy (IS). The initial characterization through UV measurements confirms a Band-gap around 1.46eV obtained by the Kubelka-Munk method, which demonstrates the effectiveness of the synthesis method in the obtaining of a semiconductor material. The XRD results confirm the obtaining of a crystalline material of pure phase with tetragonal geometry and I-42m space group. The preferential crystalline orientation was achieved along (2 2 0) facet, with crystallite sizes of nanometric order (6.0nm). The morphological aspects evaluated by means electron microscopy, confirmed the homogeneity of the material, showing specifically a series of textural and surface properties of relevant importance. Finally, the electrical characterizations allow to validate the semiconductor behaviour of CZTS system for development of photovoltaic technologies.

Fluorinated arene, imide and unsaturated pyrrolidinone based donor acceptor conjugated polymers: Synthesis, structure-property and device studies

NASA Astrophysics Data System (ADS)

Liyanage, Arawwawala Don Thilanga

After the discovery of doped polyacetylene, organic semiconductor materials are widely studied as high impending active components in consumer electronics. They have received substantial consideration due to their potential for structural tailoring, low cost, large area and mechanically flexible alternatives to common inorganic semiconductors. To acquire maximum use of these materials, it is essential to get a strong idea about their chemical and physical nature. Material chemist has an enormous role to play in this novel area, including development of efficient synthetic methodologies and control the molecular self-assembly and (opto)-electronic properties. The body of this thesis mainly focuses on the substituent effects: how different substituents affect the (opto)-electronic properties of the donor-acceptor (D-A) conjugated polymers. The main priority goes to understand, how different alkyl substituent effect to the polymer solubility, crystallinity, thermal properties (e.g.: glass transition temperature) and morphological order. Three classes of D-A systems were extensively studied in this work. The second chapter mainly focuses on the synthesis and structure-property study of fluorinated arene (TFB) base polymers. Here we used commercially available 1,4-dibromo-2,3,5,6-tetrafluorobenzene (TFB) as the acceptor material and prepare several polymers using 3,3'-dialkyl(3,3'-R2T2) or 3,3'-dialkoxy bithiophene (3,3'-RO2T2) units as electron donors. A detail study was done using 3,3'-bithiophene donor units incorporating branched alkoxy-functionalities by systematic variation of branching position and chain length. The study allowed disentangling the branching effects on (i) aggregation tendency, intermolecular arrangement, (iii) solid state optical energy gaps, and (iv) electronic properties in an overall consistent picture, which might guide future polymer synthesis towards optimized materials for opto-electronic applications. The third chapter mainly focused on the structure-property study of imide functionalized D-A polymers. Here we used thiophene-imide (TPD) as the acceptor moiety and prepare several D-A polymers by varying the donor units. When selecting the donor units, more priority goes to the fused ring systems. One main reason to use imide functionality is due to the, open position of the imide nitrogen, which provides an attaching position to alkyl substituent. Through this we can easily manipulate solubility and solid state packing arrangement. Also these imide acceptors have low-lying LUMOs due to their electron deficient nature and this will allow tuning the optical energy gap by careful choice of donor materials with different electron donating ability. The fourth chapter mainly contribute to the synthesis and structure property study of a completely novel electron acceptor moiety consist of a unsaturated pyrrolidinone unit known as Pechmann dye (PD) core. Pechmann dyes are closely related to the Indigo family. This can refer as 3-butenolide dimer connected via an alkene bridge, containing a benzene ring at the 5 and 5' positions of the lactone rings. We have prepared several D-A polymers using this PD system with benzodithiophene (BDT) as the donor unit. Different to common D-A polymers the HOMO and LUMO of the PD acceptor moiety are energetically located within the gap of the BDT, so that the electronic and optical properties (HOMO-LUMO transition) are dictated by the PD properties. The promising electronic properties, band gaps, high absorption coefficients and broad absorption suggest this new D-A polymers as an interesting donor material for organic solar cell (OSC) applications. KEY WORDS: Organic semiconductor materials, Self assembly, (opto)-electronic properties, Donor-Acceptor conjugated polymers, Fluorinated arene, 3,3'-bithiophene donors, Thiophene-imide (TPD), Pechmann dye, benzodithiophene, organic solar cell.

Electronic properties and structural phase transition in A4 [M4O4] (A=Li, Na, K and Rb; M=Ag and Cu): A first principles study

NASA Astrophysics Data System (ADS)

Umamaheswari, R.; Yogeswari, M.; Kalpana, G.

2013-02-01

Self-consistent scalar relativistic band structure calculations for AMO (A=Li, Na, K and Rb; M=Ag and Cu) compounds have been performed using the tight-binding linear muffin-tin orbital (TB-LMTO) method within the local density approximation (LDA). At ambient conditions, these compounds are found to crystallize in tetragonal KAgO-type structure with two different space group I-4m2 and I4/mmm. Nowadays, hypothetical structures are being considered to look for new functional materials. AMO compounds have stoichiometry similar to eight-electron half-Heusler materials of type I-I-VI which crystallizes in cubic (C1b) MgAgAs-type structure with space group F-43m. For all these compounds, by interchanging the positions of atoms in the hypothetical cubic structure, three phases (α, β and γ) are formed. The energy-volume relation for these compounds in tetragonal KAgO-type structure and cubic α, β and γ phases of related structure have been obtained. Under ambient conditions these compounds are more stable in tetragonal KAgO-type (I4/mmm) structure. The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameters, c/a ratio, bulk modulus, cohesive energy and are compared with the available experimental results. The results of the electronic band structure calculations at ambient condition show that LiCuO and NaMO are indirect band gap semiconductors whereas KMO and RbMO are direct band gap semiconductors. At high pressure the band gap decreases and the phenomenon of band overlap metallization occur. Also these compounds undergo structural phase transition from tetragonal I-4m2 phase to cubic α-phase and transition pressures were calculated.

Tuning the band gap in hybrid tin iodide perovskite semiconductors using structural templating.

PubMed

Knutson, Jeremy L; Martin, James D; Mitzi, David B

2005-06-27

Structural distortions within the extensive family of organic/inorganic hybrid tin iodide perovskite semiconductors are correlated with their experimental exciton energies and calculated band gaps. The extent of the in- and out-of-plane angular distortion of the SnI4(2-) perovskite sheets is largely determined by the relative charge density and steric requirements of the organic cations. Variation of the in-plane Sn-I-Sn bond angle was demonstrated to have the greatest impact on the tuning of the band gap, and the equatorial Sn-I bond distances have a significant secondary influence. Extended Hückel tight-binding band calculations are employed to decipher the crystal orbital origins of the structural effects that fine-tune the band structure. The calculations suggest that it may be possible to tune the band gap by as much as 1 eV using the templating influence of the organic cation.

First principles investigation of GaNbO{sub 4} as a photocatalytic material

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Neelam, E-mail: sneelam@issc.unipune.ac.in; Verma, Mukta; Shah, Vaishali

We have performed first principles density functional total energy calculations on pure and doped GaNbO{sub 4} to investigate its applicability as a photo catalyst. Pure GaNbO{sub 4} is an indirect, wide band gap semiconductor similar to the widely investigated TiO{sub 2} which is known to be a photo catalyst in UV light [K. Yang et. al. Chem. Mater. 20, 6528 (2008)]. S atom doping of TiO{sub 2} reduces the band gap [F. Tian et. al. J. Phys. Chem. B 110, 17866 (2006)], and increases its efficiency in the visible light range. It has been experimentally reported that S doping ofmore » GaNbO{sub 4} at the O site, decreases its photo catalytic efficiency. Our band structure calculations show that both pure and doped GaNbO{sub 4} have indirect band gaps and S atom doping reduces the band gap in agreement with experiments. The decrease in the band gap is due to the lowering of the conduction band minimum towards the Fermi level. An unequal reduction in the band gap was observed at the four inequivalent O sites chosen for S doping. This suggests that the photo catalytic activity varies with the dopant site.« less

Direct Band Gap Gallium Antimony Phosphide (GaSbxP1−x) Alloys

PubMed Central

Russell, H. B.; Andriotis, A. N.; Menon, M.; Jasinski, J. B.; Martinez-Garcia, A.; Sunkara, M. K.

2016-01-01

Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1–2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSbxP1−x alloys in a 216 atom supercell configuration indicate that an indirect to direct band gap transition occurs at x = 0.0092 or higher Sb incorporation into GaSbxP1−x. Furthermore, these calculations indicate band edge straddling of the hydrogen evolution and oxygen evolution reactions for compositions ranging from x = 0.0092 Sb up to at least x = 0.065 Sb making it a candidate for use in a Schottky type photoelectrochemical water splitting device. GaSbxP1−x nanowires were synthesized by reactive transport utilizing a microwave plasma discharge with average compositions ranging from x = 0.06 to x = 0.12 Sb and direct band gaps between 2.21 eV and 1.33 eV. Photoelectrochemical experiments show that the material is photoactive with p-type conductivity. This study brings attention to a relatively uninvestigated, tunable band gap semiconductor system with tremendous potential in many fields. PMID:26860470

Photonic Bandgap (PBG) Shielding Technology

NASA Technical Reports Server (NTRS)

Bastin, Gary L.

2007-01-01

Photonic Bandgap (PBG) shielding technology is a new approach to designing electromagnetic shielding materials for mitigating Electromagnetic Interference (EM!) with small, light-weight shielding materials. It focuses on ground planes of printed wiring boards (PWBs), rather than on components. Modem PSG materials also are emerging based on planar materials, in place of earlier, bulkier, 3-dimensional PBG structures. Planar PBG designs especially show great promise in mitigating and suppressing EMI and crosstalk for aerospace designs, such as needed for NASA's Constellation Program, for returning humans to the moon and for use by our first human visitors traveling to and from Mars. Photonic Bandgap (PBG) materials are also known as artificial dielectrics, meta-materials, and photonic crystals. General PBG materials are fundamentally periodic slow-wave structures in I, 2, or 3 dimensions. By adjusting the choice of structure periodicities in terms of size and recurring structure spacings, multiple scatterings of surface waves can be created that act as a forbidden energy gap (i.e., a range of frequencies) over which nominally-conductive metallic conductors cease to be a conductor and become dielectrics. Equivalently, PBG materials can be regarded as giving rise to forbidden energy gaps in metals without chemical doping, analogous to electron bandgap properties that previously gave rise to the modem semiconductor industry 60 years ago. Electromagnetic waves cannot propagate over bandgap regions that are created with PBG materials, that is, over frequencies for which a bandgap is artificially created through introducing periodic defects

Methods for forming thin-film heterojunction solar cells from I-III-VI{sub 2}

DOEpatents

Mickelsen, R.A.; Chen, W.S.

1985-08-13

An improved thin-film, large area solar cell, and methods for forming the same are disclosed, having a relatively high light-to-electrical energy conversion efficiency and characterized in that the cell comprises a p-n type heterojunction formed of: (i) a first semiconductor layer comprising a photovoltaic active material selected from the class of I-III-VI{sub 2} chalcopyrite ternary materials which is vacuum deposited in a thin ``composition-graded`` layer ranging from on the order of about 2.5 microns to about 5.0 microns ({approx_equal}2.5 {mu}m to {approx_equal}5.0 {mu}m) and wherein the lower region of the photovoltaic active material preferably comprises a low resistivity region of p-type semiconductor material having a superimposed region of relatively high resistivity, transient n-type semiconductor material defining a transient p-n homojunction; and (ii) a second semiconductor layer comprising a low resistivity n-type semiconductor material; wherein interdiffusion occurs (a) between the elemental constituents of the two discrete juxtaposed regions of the first semiconductor layer defining a transient p-n homojunction layer, and (b) between the transient n-type material in the first semiconductor layer and the second n-type semiconductor layer. 16 figs.

Methods for forming thin-film heterojunction solar cells from I-III-VI[sub 2

DOEpatents

Mickelsen, R.A.; Chen, W.S.

1982-06-15

An improved thin-film, large area solar cell, and methods for forming the same are disclosed, having a relatively high light-to-electrical energy conversion efficiency and characterized in that the cell comprises a p-n type heterojunction formed of: (1) a first semiconductor layer comprising a photovoltaic active material selected from the class of I-III-VI[sub 2] chalcopyrite ternary materials which is vacuum deposited in a thin composition-graded'' layer ranging from on the order of about 2.5 microns to about 5.0 microns ([approx equal]2.5[mu]m to [approx equal]5.0[mu]m) and wherein the lower region of the photovoltaic active material preferably comprises a low resistivity region of p-type semiconductor material having a superimposed region of relatively high resistivity, transient n-type semiconductor material defining a transient p-n homojunction; and (2), a second semiconductor layer comprising a low resistivity n-type semiconductor material; wherein interdiffusion (a) between the elemental constituents of the two discrete juxtaposed regions of the first semiconductor layer defining a transient p-n homojunction layer, and (b) between the transient n-type material in the first semiconductor layer and the second n-type semiconductor layer, is allowed.

Semiconductor apparatus utilizing gradient freeze and liquid-solid techniques

NASA Technical Reports Server (NTRS)

Fleurial, Jean-Pierre (Inventor); Caillat, Thierry F. (Inventor); Borshchevsky, Alexander (Inventor)

1998-01-01

Transition metals of Group VIII (Co, Rh and Ir) have been prepared as semiconductor compounds with the general formula TSb.sub.3. The skutterudite-type crystal lattice structure of these semiconductor compounds and their enhanced thermoelectric properties results in semiconductor materials which may be used in the fabrication of thermoelectric elements to substantially improve the efficiency of the resulting thermoelectric device. Semiconductor materials having the desired skutterudite-type crystal lattice structure may be prepared in accordance with the present invention by using vertical gradient freezing techniques and/or liquid phase sintering techniques. Measurements of electrical and thermal transport properties of selected semiconductor materials prepared in accordance with the present invention, demonstrated high Hall mobilities (up to 1200 cm.sup.2.V.sup.-1.s.sup.-1) and good Seebeck coefficients (up to 150 .mu.VK.sup.-1 between 300.degree. C. and 700.degree. C.). Optimizing the transport properties of semiconductor materials prepared from elemental mixtures Co, Rh, Ir and Sb resulted in a substantial increase in the thermoelectric figure of merit (ZT) at temperatures as high as 400.degree. C. for thermoelectric elements fabricated from such semiconductor materials.

Ionization-induced annealing of pre-existing defects in silicon carbide

DOE PAGES

Zhang, Yanwen; Sachan, Ritesh; Pakarinen, Olli H.; ...

2015-08-12

A long-standing objective in materials research is to find innovative ways to remove preexisting damage and heal fabrication defects or environmentally induced defects in materials. Silicon carbide (SiC) is a fascinating wide-band gap semiconductor for high-temperature, high-power, high-frequency applications. Its high corrosion and radiation resistance makes it a key refractory/structural material with great potential for extremely harsh radiation environments. Here we show that the energy transferred to the electron system of SiC by energetic ions via inelastic ionization processes results in a highly localized thermal spike that can effectively heal preexisting defects and restore the structural order. This work revealsmore » an innovative self-healing process using highly ionizing ions, and it describes a critical aspect to be considered in modeling SiC performance as either a functional or a structural material for device applications or high-radiation environments.« less

Materials and systems for unassisted photoelectrochemical solar fuels production (Conference Presentation)

NASA Astrophysics Data System (ADS)

Lee, Jae Sung

2016-10-01

About 400 semiconductor solids are known to have photocatalytic activity for water splitting. Yet there is no single material that could satisfy all the requirements for desired photocatalysts: i) suitable band gap energy (1.7 eV< Eg < 2.3 eV) for high efficiency, ii) proper band position for reduction and/or oxidation of water, iii) long-term stability in aqueous solutions, iv) low cost, v) high crystallinity, and vi) high conductivity. Hence, in the selection of photocatalytic materials, we better start from intrinsically stable materials made of earth-abundant elements. The band bap energy is also the primary consideration to absorb ample amount of solar energy of wide wavelength spectrum. It sets the limit of theoretically maximum efficiency and it could also be extended by band engineering techniques. Upon selection of the candidate materials, we can also modify the materials for full utilization their potentials. The main path of efficiency loss in PEC water splitting process is recombination of photoelectrons and holes. We discuss the material designs including i) p-n heterojunction photoanodes for effective electron-hole separation, ii) electron highway to facilitate interparticle electron transfer, iii) metal or anion doping to improve conductivity of the semiconductor and to extend the range of light absorption, iv) one-dimensional nanomaterials to secure a short hole diffusion distance and vectoral electron transfer, and v) loading co-catalysts for facile charge separation. High efficiency has been demonstrated for all these examples due to efficient electron-hole separation. Finally, total systems for unassisted solar fuel production are demonstrated.

Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX2 (X = S, Se and Te)

NASA Astrophysics Data System (ADS)

Fuh, Huei-Ru; Chang, Ching-Ray; Wang, Yin-Kuo; Evans, Richard F. L.; Chantrell, Roy W.; Jeng, Horng-Tay

2016-09-01

We present a newtype 2-dimensional (2D) magnetic semiconductor based on transition-metal dichalcogenides VX2 (X = S, Se and Te) via first-principles calculations. The obtained indirect band gaps of monolayer VS2, VSe2, and VTe2 given from the generalized gradient approximation (GGA) are respectively 0.05, 0.22, and 0.20 eV, all with integer magnetic moments of 1.0 μB. The GGA plus on-site Coulomb interaction U (GGA + U) enhances the exchange splittings and raises the energy gap up to 0.38~0.65 eV. By adopting the GW approximation, we obtain converged G0W0 gaps of 1.3, 1.2, and 0.7 eV for VS2, VSe2, and VTe2 monolayers, respectively. They agree very well with our calculated HSE gaps of 1.1, 1.2, and 0.6 eV, respectively. The gap sizes as well as the metal-insulator transitions are tunable by applying the in-plane strain and/or changing the number of stacking layers. The Monte Carlo simulations illustrate very high Curie-temperatures of 292, 472, and 553 K for VS2, VSe2, and VTe2 monolayers, respectively. They are nearly or well beyond the room temperature. Combining the semiconducting energy gap, the 100% spin polarized valence and conduction bands, the room temperature TC, and the in-plane magnetic anisotropy together in a single layer VX2, this newtype 2D magnetic semiconductor shows great potential in future spintronics.

Doping of epitaxial III-V semiconductors for optoelectronic and magnetoelectronic applications

NASA Astrophysics Data System (ADS)

Overberg, Mark Eddy

Doped III-V semiconducting materials were studied in this dissertation for use in optoelectronic and magnetoelectronic applications. The specific areas of use are emitters for fiber optic communication and room temperature ferromagnetic layers for spintronic devices. The general requirement for both application areas is the ability to heavily dope (or alloy) the III-Vs with the intended active element, while still maintaining good crystallinity and semiconducting properties. Four dopant/semiconductor systems were investigated: erbium in gallium nitride (GaN:Er), europium in gallium nitride (GaN:Eu), manganese in gallium nitride (GaMnN), and manganese in gallium phosphide (GaMnP). These materials were fabricated using variants of the molecular beam epitaxy (MBE) technique, where beams of the constituent elements are produced in a high vacuum environment. The technique allows for a wide variety of parameters to be adjusted during the material preparation. The materials were deposited on sapphire, gallium nitride, and gallium phosphide surfaces; with particular emphasis on the correlation between growth conditions and the final chemical, structural, morphological, electronic, optical, and magnetic properties. The materials were characterized using a variety of techniques. Results with the GaN:Er material indicated that several percent of Er could be successfully incorporated into the material, and that the optical emission could be increased by incorporating C impurities into the film. These impurities were found to increase the overall emission and decrease the quenching of the emission with temperature. Optical emission results for GaN:Eu indicated that this material produced a visible red emission that was brighter under optical excitation than the AlGaAs used in commercial red emitting devices. The dilute magnetic semiconductors n-GaMnN and p-GaMnP were produced for the first time by the MBE technique. The SQUID magnetometry and magnetotransport results for n-GaMnN indicated the presence of ferromagnetic ordering with a Curie temperature between 20 K and 25 K. Magnetic measurements of the p-GaMnP indicated the presence of ferromagnetic ordering to 250 K, far above the theoretically predicted value of 100 K. Similar results were also produced by the direct implantation of Mn into GaP.

Reducing leakage current in semiconductor devices

DOEpatents

Lu, Bin; Matioli, Elison de Nazareth; Palacios, Tomas Apostol

2018-03-06

A semiconductor device includes a first region having a first semiconductor material and a second region having a second semiconductor material. The second region is formed over the first region. The semiconductor device also includes a current blocking structure formed in the first region between first and second terminals of the semiconductor device. The current blocking structure is configured to reduce current flow in the first region between the first and second terminals.

Methods for forming thin-film heterojunction solar cells from I-III-VI.sub. 2

DOEpatents

Mickelsen, Reid A.; Chen, Wen S.

1982-01-01

An improved thin-film, large area solar cell, and methods for forming the same, having a relatively high light-to-electrical energy conversion efficiency and characterized in that the cell comprises a p-n type heterojunction formed of: (i) a first semiconductor layer comprising a photovoltaic active material selected from the class of I-III-VI.sub.2 chalcopyrite ternary materials which is vacuum deposited in a thin "composition-graded" layer ranging from on the order of about 2.5 microns to about 5.0 microns (.congruent.2.5.mu.m to .congruent.5.0.mu.m) and wherein the lower region of the photovoltaic active material preferably comprises a low resistivity region of p-type semiconductor material having a superimposed region of relatively high resistivity, transient n-type semiconductor material defining a transient p-n homojunction; and (ii), a second semiconductor layer comprising a low resistivity n-type semiconductor material; wherein interdiffusion (a) between the elemental constituents of the two discrete juxtaposed regions of the first semiconductor layer defining a transient p-n homojunction layer, and (b) between the transient n-type material in the first semiconductor layer and the second n-type semiconductor layer, causes the transient n-type material in The Government has rights in this invention pursuant to Contract No. EG-77-C-01-4042, Subcontract No. XJ-9-8021-1 awarded by the U.S. Department of Energy.

Laser ablation mechanism of transparent layers on semiconductors with ultrashort laser pulses

NASA Astrophysics Data System (ADS)

Rublack, Tino; Hartnauer, Stefan; Mergner, Michael; Muchow, Markus; Seifert, Gerhard

2011-12-01

Transparent dielectric layers on semiconductors are used as anti-reflection coatings both for photovoltaic applications and for mid-infrared optical elements. We have shown recently that selective ablation of such layers is possible using ultrashort laser pulses at wavelengths being absorbed by the semiconductor. To get a deeper understanding of the ablation mechanism, we have done ablation experiments for different transparent materials, in particular SiO2 and SixNy on silicon, using a broad range of wavelengths ranging from UV to IR, and pulse durations between 50 and 2000 fs. The characterization of the ablated regions was done by light microscopy and atomic force microscopy (AFM). Utilizing laser wavelengths above the silicon band gap, selective ablation of the dielectric layer without noticeable damage of the opened silicon surface is possible. In contrast, ultrashort pulses (1-2 ps) at mid-infrared wavelengths already cause damage in the silicon at lower intensities than in the dielectric layer, even when a vibrational resonance (e.g. at λ = 9.26 μm for SiO2) is addressed. The physical processes behind this, on the first glance counterintuitive, observation will be discussed.

VO2 microcrystals as an advanced smart window material at semiconductor to metal transition

NASA Astrophysics Data System (ADS)

Basu, Raktima; Magudapathy, P.; Sardar, Manas; Pandian, Ramanathaswamy; Dhara, Sandip

2017-11-01

Textured VO2(0 1 1) microcrystals are grown in the monoclinic, M1 phase which undergoes a reversible first order semiconductor to metal transition (SMT) accompanied by a structural phase transition to rutile tetragonal, R phase. Around the phase transition, VO2 also experiences noticeable change in its optical and electrical properties. A change in color of the VO2 micro crystals from white to cyan around the transition temperature is observed, which is further understood by absorption of red light using temperature dependent ultraviolet-visible spectroscopic analysis and photoluminescence studies. The absorption of light in the red region is explained by the optical transition between Hubbard states, confirming the electronic correlation as the driving force for SMT in VO2. The thermochromism in VO2 has been studied for smart window applications so far in the IR region, which supports the opening of the band gap in semiconducting phase; whereas there is hardly any report in the management of visible light. The filtering of blue light along with reflection of infrared above the semiconductor to metal transition temperature make VO2 applicable as advanced smart windows for overall heat management of a closure.

Transforming common III-V/II-VI insulating building blocks into topological heterostructure via the intrinsic electric polarization

NASA Astrophysics Data System (ADS)

Zunger, Alex; Zhang, Xiuwen; Abdalla, Leonardo; Liu, Qihang

Currently known topological insulators (TIs) are limited to narrow gap compounds incorporating heavy elements, thus severely limiting the material pool available for such applications. We show how a heterovalent superlattice made of common semiconductor building blocks can transform its non-TI components into a topological heterostructure. The heterovalent nature of such interfaces sets up, in the absence of interfacial atomic exchange, a natural internal electric field that along with the quantum confinement leads to band inversion, transforming these semiconductors into a topological phase while also forming a giant Rashba spin splitting. We demonstrate this paradigm of designing TIs from ordinary semiconductors via first-principle calculations on III-V/II-VI superlattice InSb/CdTe. We illustrate the relationship between the interfacial stability and the topological transition, finding a ``window of opportunity'' where both conditions can be optimized. This work illustrates the general principles of co-evaluation of TI functionality with thermodynamic stability as a route of identifying realistic combination of common insulators that could produce topological heterostructures. This work was supported by Basic Energy Science, MSE division (Grant DE-FG02-13ER46959).

Electronic Structure, Surface Doping, and Optical Response in Epitaxial WSe2 Thin Films.

PubMed

Zhang, Yi; Ugeda, Miguel M; Jin, Chenhao; Shi, Su-Fei; Bradley, Aaron J; Martín-Recio, Ana; Ryu, Hyejin; Kim, Jonghwan; Tang, Shujie; Kim, Yeongkwan; Zhou, Bo; Hwang, Choongyu; Chen, Yulin; Wang, Feng; Crommie, Michael F; Hussain, Zahid; Shen, Zhi-Xun; Mo, Sung-Kwan

2016-04-13

High quality WSe2 films have been grown on bilayer graphene (BLG) with layer-by-layer control of thickness using molecular beam epitaxy. The combination of angle-resolved photoemission, scanning tunneling microscopy/spectroscopy, and optical absorption measurements reveal the atomic and electronic structures evolution and optical response of WSe2/BLG. We observe that a bilayer of WSe2 is a direct bandgap semiconductor, when integrated in a BLG-based heterostructure, thus shifting the direct-indirect band gap crossover to trilayer WSe2. In the monolayer limit, WSe2 shows a spin-splitting of 475 meV in the valence band at the K point, the largest value observed among all the MX2 (M = Mo, W; X = S, Se) materials. The exciton binding energy of monolayer-WSe2/BLG is found to be 0.21 eV, a value that is orders of magnitude larger than that of conventional three-dimensional semiconductors, yet small as compared to other two-dimensional transition metal dichalcogennides (TMDCs) semiconductors. Finally, our finding regarding the overall modification of the electronic structure by an alkali metal surface electron doping opens a route to further control the electronic properties of TMDCs.

Electronic structure, surface doping, and optical response in epitaxial WSe 2 thin films

DOE PAGES

Zhang, Yi; Ugeda, Miguel M.; Jin, Chenhao; ...

2016-03-14

High quality WSe 2 films have been grown on bilayer graphene (BLG) with layer-by-layer control of thickness using molecular beam epitaxy. The combination of angle-resolved photoemission, scanning tunneling microscopy/spectroscopy, and optical absorption measurements reveal the atomic and electronic structures evolution and optical response of WSe 2/BLG. We observe that a bilayer of WSe 2 is a direct bandgap semiconductor, when integrated in a BLG-based heterostructure, thus shifting the direct–indirect band gap crossover to trilayer WSe 2. In the monolayer limit, WSe 2 shows a spin-splitting of 475 meV in the valence band at the K point, the largest value observedmore » among all the MX 2 (M = Mo, W; X = S, Se) materials. The exciton binding energy of monolayer-WSe 2/BLG is found to be 0.21 eV, a value that is orders of magnitude larger than that of conventional three-dimensional semiconductors, yet small as compared to other two-dimensional transition metal dichalcogennides (TMDCs) semiconductors. Lastly, our finding regarding the overall modification of the electronic structure by an alkali metal surface electron doping opens a route to further control the electronic properties of TMDCs.« less

Systematic approach for simultaneously correcting the band-gap and p - d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

DOE PAGES

Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

2015-07-31

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles methodmore » can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.« less

Systematic approach for simultaneously correcting the band-gap and p -d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

NASA Astrophysics Data System (ADS)

Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

2015-07-01

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X =N ,P ,As ,Sb , and II-VI compounds, (Zn or Cd)X , with X =O ,S ,Se ,Te . By correcting (1) the binary band gaps at high-symmetry points Γ , L , X , (2) the separation of p -and d -orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.

Fabrication and characterization of multiband solar cells based on highly mismatched alloys

NASA Astrophysics Data System (ADS)

López, N.; Braña, A. F.; García Núñez, C.; Hernández, M. J.; Cervera, M.; Martínez, M.; Yu, K. M.; Walukiewicz, W.; García, B. J.

2015-10-01

Multiband solar cells are one type of third generation photovoltaic devices in which an increase of the power conversion efficiency is achieved through the absorption of low energy photons while preserving a large band gap that determines the open circuit voltage. The ability to absorb photons from different parts of the solar spectrum originates from the presence of an intermediate energy band located within the band gap of the material. This intermediate band, acting as a stepping stone allows the absorption of low energy photons to transfer electrons from the valence band to the conduction band by a sequential two photons absorption process. It has been demonstrated that highly mismatched alloys offer a potential to be used as a model material system for practical realization of multiband solar cells. Dilute nitride GaAs1-xNx highly mismatched alloy with low mole fraction of N is a prototypical multiband semiconductor with a well-defined intermediate band. Currently, we are using chemical beam epitaxy to synthesize dilute nitride highly mismatched alloys. The materials are characterized by a variety of structural and optical methods to optimize their properties for multiband photovoltaic devices.

Quasiparticle self-consistent GW method for the spectral properties of complex materials.

PubMed

Bruneval, Fabien; Gatti, Matteo

2014-01-01

The GW approximation to the formally exact many-body perturbation theory has been applied successfully to materials for several decades. Since the practical calculations are extremely cumbersome, the GW self-energy is most commonly evaluated using a first-order perturbative approach: This is the so-called G 0 W 0 scheme. However, the G 0 W 0 approximation depends heavily on the mean-field theory that is employed as a basis for the perturbation theory. Recently, a procedure to reach a kind of self-consistency within the GW framework has been proposed. The quasiparticle self-consistent GW (QSGW) approximation retains some positive aspects of a self-consistent approach, but circumvents the intricacies of the complete GW theory, which is inconveniently based on a non-Hermitian and dynamical self-energy. This new scheme allows one to surmount most of the flaws of the usual G 0 W 0 at a moderate calculation cost and at a reasonable implementation burden. In particular, the issues of small band gap semiconductors, of large band gap insulators, and of some transition metal oxides are then cured. The QSGW method broadens the range of materials for which the spectral properties can be predicted with confidence.

High Performance High Temperature Thermoelectric Composites with Metallic Inclusions

NASA Technical Reports Server (NTRS)

Firdosy, Samad A. (Inventor); Kaner, Richard B. (Inventor); Ma, James M. (Inventor); Fleurial, Jean-Pierre (Inventor); Star, Kurt (Inventor); Bux, Sabah K. (Inventor); Ravi, Vilupanur A. (Inventor)

2017-01-01

The present invention provides a composite thermoelectric material. The composite thermoelectric material can include a semiconductor material comprising a rare earth metal. The atomic percent of the rare earth metal in the semiconductor material can be at least about 20%. The composite thermoelectric material can further include a metal forming metallic inclusions distributed throughout the semiconductor material. The present invention also provides a method of forming this composite thermoelectric material.

Four-wave mixing response of solution-processed CH3NH3PbI3 thin films

NASA Astrophysics Data System (ADS)

March, Samuel A.; Riley, Drew B.; Clegg, Charlotte; Webber, Daniel; Todd, Seth; Hill, Ian G.; Hall, Kimberley C.

2017-02-01

The interest in perovskite-based solar cell absorber materials has skyrocketed in recent years due to the rapid rise in solar cell efficiency and the potential for cost reductions tied to solution-processed device fabrication. Due to complications associated with the presence of strong static and dynamic disorder in these organic-inorganic materials, the fundamental photophysical behavior of photo-excited charge carriers remains unclear. We apply four-wave mixing spectroscopy to study the charge carrier dynamics in CH3NH3PbI3 thin films. Our experiments reveal two discrete optical transitions below the band gap of the semiconductor with binding energies of 13 meV and 29 meV, attributed to free and defect-bound excitons respectively.

Electronic properties of NH{sub 4}-adsorbed graphene nanoribbon as a promising candidate for a gas sensor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harada, Naoki, E-mail: harada.naoki@jp.fujitsu.com; Sato, Shintaro

2016-05-15

The electronic properties of NH{sub 4}-adsorbed N = 7 armchair graphene nanoribbons (AGNRs) were theoretically investigated using self-consistent atomistic simulations to explore the feasibility of AGNRs as a gas sensing material. Whereas a pristine AGNR has a finite band gap and is an intrinsic semiconductor, an NH{sub 4}-adsorbed AGNR exhibits heavily doped n-type properties similar to a graphene sheet with the molecules adsorbed. The electric characteristics of a back-gated AGNR gas sensor were also simulated and the drain current changed exponentially with increasing number of adsorbed molecules. We may conclude that an AGNR is promising as a highly sensitive gas-sensingmore » material with large outputs.« less

Structural, optical and morphological studies of Cd2+ doping in CH3NH3PbI3 perovskite semiconductor at Pb2+ site for photovoltaic applications

NASA Astrophysics Data System (ADS)

Parrey, Khursheed; Warish, Mohd.; Devi, Nisha; Niazi, A.; Aziz, A.; Ansari, S. G.

2018-05-01

Doping of semiconductors in a controlled mannner have paramount technological importance as far as the optical and electronic properties of the devices are concerned. Hybrid organic-inorganic perovskites (HOPs) as intrinsic semiconductors have sensational properties required for both the solar photovoltaics and perovskite light emitting diodes. However, undoped and complexity in the dpoing process of HOPs have limited their exploitation in the field of elcronics. In this papper we present the synthesis of HOP semiconductor (CH3NH3PbI3) doped in Pb2+ position by Cd2+. We studied the effect of the incorporation of Cd2+ into the crystalline structure and analysed the changes in the properties like crystal structure, optical absorption and the surface morphology. The structure of HOPs confirmed by X-ray diffraction analysis is tetragonal perovskite type. It can be found that the crystallinity of the samples was enhanced with the doping concentration as the intensity of diffraction peaks were observed to increase with doping. The absorption spectra as obtained from UV-Visible spectrophotometry and Tauc plot analysis indicated that the band gap observed (1.73 eV) is direct type and gets reduced to 1.67 eV with the doping concentration. The red shift may be due to the increase in the size of nanocrystalline material with doping.

Electronic and magnetic properties of Mn-doped WSe2 monolayer under strain

NASA Astrophysics Data System (ADS)

Xin, Qianqian; Zhao, Xu; Wang, Tianxing

2017-04-01

Electronic and magnetic properties of Mn-doped WSe2 monolyer subject to isotropic strain are investigated using the first-principles methods based on the density functional theory. Our results indicate that Mn-doped WSe2 monolayer is a magnetic semiconductor nanomaterial with strong spontaneous magnetism without strain and the total magnetic moment of Mn-doped system is 1.038μB. We applied strain to Mn-doped WSe2 monolayer from -10% to 10%. The doped system transforms from magnetic semiconductor to half-metallic material from -10% to -2% compressive strain and from 2% to 6% tensile strain. The largest half-metallic gap is 0.450 eV at -2% compressive strain. The doped system shows metal property from 7% to 10%. Its maximum magnetic moment comes to 1.181μB at 6% tensile strain. However, the magnetic moment of system decreases to zero sharply when tensile strain arrived at 7%. Strain changes the redistribution of charges and arises to the magnetic effect. The coupling between the 3d orbital of Mn atom, 5d orbital of W atom and 4p orbital of Se atom is analyzed to explain the strong strain effect on the magnetic properties. Our studies predict Mn-doped WSe2 monolayers under strain to be candidates for thin dilute magnetic semiconductors, which is important for application in semiconductor spintronics.

Fused thiophene and its periphery fluorinated substitution derivatives: a theoretical study for organic semiconductors

NASA Astrophysics Data System (ADS)

Wei, Hui-Ling; Shi, Ya-Rui; Liu, Yu-Fang

2015-06-01

A series of phenyl end-capped derivatives of benzo[d,d‧]thieno[3,2-b4,5- b‧]dithiophene (BTDT) with periphery-fluorinated substitutions (PFS) were systematically investigated by using density functional theory (DFT) combined with the Marcus-Hush electron transfer theory. The substituting effects of PFS were discussed. Compared with the original compounds, (i) the PFS compounds have a relatively higher efficiency of charge transport, lower barriers of electron injection, and larger HOMO-LUMO gaps; (ii) the air-stability and the device performance are enhanced by PFS; and (iii) the HOMO-LUMO transitions in the absorption spectrum of the PFS compounds show an obvious blue-shift trend. The perfluorophenylbisbenzo[d, d‧]thieno[3,2-b4,5-b‧]dithiophene (BpF-BTDT) is found to be the most stable and most effective compound in charge transport among the investigated compounds, and it is suggested as an ambipolar semiconducting material. The results of electronic coupling of the bisbenzo[d, d‧]thieno[3,2-b 4,5- b‧]dithiophene (BBTDT) derivatives show that the orbital interaction is mainly contributed by the neighboring molecule in the two dimensional (2D) layer. The PFS compounds have lower oxidization potential, ionization potential, and electron affinity values than the corresponding original ones, which suggest that fluorination can enhance the performance of the thiophene-based organic solar cells. These findings provide a better understanding of the PFS effects on organic semiconductors and may help to design high-performance semiconductor materials.

Photovoltaic and photoelectrochemical conversion of solar energy.

PubMed

Grätzel, Michael

2007-04-15

The Sun provides approximately 100,000 terawatts to the Earth which is about 10000 times more than the present rate of the world's present energy consumption. Photovoltaic cells are being increasingly used to tap into this huge resource and will play a key role in future sustainable energy systems. So far, solid-state junction devices, usually made of silicon, crystalline or amorphous, and profiting from the experience and material availability resulting from the semiconductor industry, have dominated photovoltaic solar energy converters. These systems have by now attained a mature state serving a rapidly growing market, expected to rise to 300 GW by 2030. However, the cost of photovoltaic electricity production is still too high to be competitive with nuclear or fossil energy. Thin film photovoltaic cells made of CuInSe or CdTe are being increasingly employed along with amorphous silicon. The recently discovered cells based on mesoscopic inorganic or organic semiconductors commonly referred to as 'bulk' junctions due to their three-dimensional structure are very attractive alternatives which offer the prospect of very low cost fabrication. The prototype of this family of devices is the dye-sensitized solar cell (DSC), which accomplishes the optical absorption and the charge separation processes by the association of a sensitizer as light-absorbing material with a wide band gap semiconductor of mesoporous or nanocrystalline morphology. Research is booming also in the area of third generation photovoltaic cells where multi-junction devices and a recent breakthrough concerning multiple carrier generation in quantum dot absorbers offer promising perspectives.

Graphene surface emitting terahertz laser: Diffusion pumping concept

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davoyan, Arthur R., E-mail: davoyan@seas.upenn.edu; Morozov, Mikhail Yu.; Popov, Vyacheslav V.

2013-12-16

We suggest a concept of a tunable graphene-based terahertz (THz) surface emitting laser with diffusion pumping. We employ significant difference in the electronic energy gap of graphene and a typical wide-gap semiconductor, and demonstrate that carriers generated in the semiconductor can be efficiently captured by graphene resulting in population inversion and corresponding THz lasing from graphene. We develop design principles for such a laser and estimate its performance. We predict up to 50 W/cm{sup 2} terahertz power output for 100 kW/cm{sup 2} pump power at frequency around 10 THz at room temperature.

Charge transport mechanism analysis of Al/CdS:Sr{sup 2+}/ITO device under dark and light

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Joydeep; Das, Mrinmay; Dey, Arka

2016-05-06

In this study, we have synthesized CdS:Sr{sup 2+} by hydrothermal technique. Material property has been studied by X-ray diffraction (XRD), Scanning electron microscope (SEM) and UV-vis absorption spectroscopy. XRD data revealed that there are mixed phases of CdS and SrS in the synthesized sample. The optical band gap of the material was estimated as 3.15 eV from UV-vis data. The synthesized material has been applied in metal-semiconductor device and transport properties have been analyzed by measuring current–voltage characteristics under dark and light conditions at room temperature. Variation in different device parameters like ideality factor, barrier height and series resistance ofmore » Al/CdS:Sr{sup 2+}/ITO device were analyzed by using Cheung’s function.« less

Multifunctional nanocrystals

DOEpatents

Klimov, Victor I.; Hollingsworth, Jennifer A.; Crooker, Scott A.; Kim, Hyungrak

2010-06-22

Multifunctional nanocomposites are provided including a core of either a magnetic material or an inorganic semiconductor, and, a shell of either a magnetic material or an inorganic semiconductor, wherein the core and the shell are of differing materials, such multifunctional nanocomposites having multifunctional properties including magnetic properties from the magnetic material and optical properties from the inorganic semiconductor material. Various applications of such multifunctional nanocomposites are also provided.

Freedom from band-gap slavery: from diode lasers to quantum cascade lasers

NASA Astrophysics Data System (ADS)

Capasso, Federico

2010-02-01

Semiconductor heterostructure lasers, for which Alferov and Kromer received part of the Nobel Prize in Physics in 2000, are the workhorse of technologies such as optical communications, optical recording, supermarket scanners, laser printers and fax machines. They exhibit high performance in the visible and near infrared and rely for their operation on electrons and holes emitting photons across the semiconductor bandgap. This mechanism turns into a curse at longer wavelengths (mid-infrared) because as the bandgap, shrinks laser operation becomes much more sensitive to temperature, material defects and processing. Quantum Cascade Laser (QCL), invented in 1994, rely on a radically different process for light emission. QCLs are unipolar devices in which electrons undergo transitions between quantum well energy levels and are recycled through many stages emitting a cascade of photons. Thus by suitable tailoring of the layers' thickness, using the same heterostructure material, they can lase across the molecular fingerprint region from 3 to 25 microns and beyond into the far-infrared and submillimiter wave spectrum. High power cw room temperature QCLs and QCLs with large continuous single mode tuning range have found many applications (infrared countermeasures, spectroscopy, trace gas analysis and atmospheric chemistry) and are commercially available. )

Factors limiting device efficiency in organic photovoltaics.

PubMed

Janssen, René A J; Nelson, Jenny

2013-04-04

The power conversion efficiency of the most efficient organic photovoltaic (OPV) cells has recently increased to over 10%. To enable further increases, the factors limiting the device efficiency in OPV must be identified. In this review, the operational mechanism of OPV cells is explained and the detailed balance limit to photovoltaic energy conversion, as developed by Shockley and Queisser, is outlined. The various approaches that have been developed to estimate the maximum practically achievable efficiency in OPV are then discussed, based on empirical knowledge of organic semiconductor materials. Subsequently, approaches made to adapt the detailed balance theory to incorporate some of the fundamentally different processes in organic solar cells that originate from using a combination of two complementary, donor and acceptor, organic semiconductors using thermodynamic and kinetic approaches are described. The more empirical formulations to the efficiency limits provide estimates of 10-12%, but the more fundamental descriptions suggest limits of 20-24% to be reachable in single junctions, similar to the highest efficiencies obtained for crystalline silicon p-n junction solar cells. Closing this gap sets the stage for future materials research and development of OPV. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Green synthesis of water soluble semiconductor nanocrystals and their applications

NASA Astrophysics Data System (ADS)

Wang, Ying

II-VI semiconductor nanomaterials, e.g. CdSe and CdTe, have attracted great attention over the past decades due to their fascinating optical and electrical properties. The research presented here focuses on aqueous semiconductor nanomaterials. The work can be generally divided into three parts: synthesis, property study and application. The synthetic work is devoted to develop new methods to prepare shape- and structure-controlled II-VI semiconductor nanocrystals including nanoparticles and nanowires. CdSe and CdSe CdS semiconductor nanocrystals have been synthesized using sodium citrate as a stabilizer. Upon prolonged illumination with visible light, photoluminescence quantum yield of those quantum dots can be enhanced up to 5000%. The primary reason for luminescence enhancement is considered to be the removing of specific surface states (photocorrosion) and the smoothing of the CdSe core surface (photoannealing). CdTe nanowires are prepared through self-organization of stabilizer-depleted CdTe nanoparticles. The dipolar-dipolar attraction is believed to be the driving force of nanowire formation. The rich surface chemistry of CdTe nanowire is reflected by the formation of silica shell with different morphologies when nanowires with different capping ligands are used. Te and Se nanowires are prepared by chemical decomposition of CdTe and CdSe nanoparticles in presence of an external chemical stimulus, EDTA. These results not only provide a new example of NP→NW transformation, but also lead to a better understanding of the molecular process occurring in the stabilizer-depleted nanoparticles. The applications of those semiconductor materials are primarily based on the construction of nano-structured ultrathin films with desirable functions by using layer-by-layer technique (LBL). We demonstrate that light-induced micro-scale multicolor luminescent patterns can be obtained on photoactivable CdSe/CdS nanoparticles thin films by combining the advantages of LBL as well as high-throughput and simplicity of photolithography. Photoconductive LBL thin films are fabricated from Te nanowires. The thin film has distinctively metallic mirror-like appearance and displays strong photoconductance effect characteristic of narrow band-gap semiconductors. In-situ reduction of gold results in formation of Au nanoparticles adhering to Te nanowires, which leads to the disappearance of photoconductivity of the Te thin film. Those nanomaterials are considered for various applications, such as light emitting devices, data storage materials, biosensors, photodetectors.

Sol-gel process for the manufacture of high power switches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Landingham, Richard L.; Satcher, Jr, Joe; Reibold, Robert

According to one embodiment, a photoconductive semiconductor switch includes a structure of nanopowder of a high band gap material, where the nanopowder is optically transparent, and where the nanopowder has a physical characteristic of formation from a sol-gel process. According to another embodiment, a method includes mixing a sol-gel precursor compound, a hydroxy benzene and an aldehyde in a solvent thereby creating a mixture, causing the mixture to gel thereby forming a wet gel, drying the wet gel to form a nanopowder, and applying a thermal treatment to form a SiC nanopowder.

Ultrafast Light Switching of Ferromagnetism in EuSe

NASA Astrophysics Data System (ADS)

Henriques, A. B.; Gratens, X.; Usachev, P. A.; Chitta, V. A.; Springholz, G.

2018-05-01

We demonstrate that light resonant with the band gap forces the antiferromagnetic semiconductor EuSe to enter ferromagnetic alignment in the picosecond timescale. A photon generates an electron-hole pair, whose electron forms a supergiant spin polaron of magnetic moment of nearly 6000 Bohr magnetons. By increasing the light intensity, the whole of the illuminated region can be fully magnetized. The key to the novel large photoinduced magnetization mechanism is the huge enhancement of the magnetic susceptibility when both antiferromagnetic and ferromagnetic interactions are present in the material and are of nearly equal magnitude, as is the case in EuSe.

Correlation of Electron-Transfer Rates with the Surface Density of States of Native and Anodically Grown Oxide Films on Titanium

DTIC Science & Technology

1990-11-16

materials. v :67:RiB T7;N, AVAILA81UTY CF ABS-.RAC- 21. ABSTRAC7 SEC-RTY C .SSi~ CAT ;CN X NC_SSF:E- /UNL:MITE- : C SA.ME AS ;P’ C C jSE’S Unclassified i...value in ambient environments. Localized breakdown of the native film occurs in chemically aggresive environments (e.g., aqueous Br- solutions...oxide film, Fig. 1 (c), show highly rectifying behavior , in agreement with expectations for a large band gap semiconductor. The tunneling current at each

Semiconductor millimeter wavelength electronics

NASA Astrophysics Data System (ADS)

Rosenbaum, F. J.

1985-12-01

This final report summarizes the results of research carried out on topics in millimeter wavelength semiconductor electronics under an ONR Selected Research Opportunity program. Study areas included III-V compound semiconductor growth and characterization, microwave and millimeter wave device modeling, fabrication and testing, and the development of new device concepts. A new millimeter wave mixer and detector, the Gap diode was invented. Topics reported on include ballistic transport, Zener oscillations, impurities in GaAs, electron velocity-electric field calculation and measurements, etc., calculations.

Design and synthesis of polyoxometalate-framework materials from cluster precursors

NASA Astrophysics Data System (ADS)

Vilà-Nadal, Laia; Cronin, Leroy

2017-10-01

Inorganic oxide materials are used in semiconductor electronics, ion exchange, catalysis, coatings, gas sensors and as separation materials. Although their synthesis is well understood, the scope for new materials is reduced because of the stability limits imposed by high-temperature processing and top-down synthetic approaches. In this Review, we describe the derivatization of polyoxometalate (POM) clusters, which enables their assembly into a range of frameworks by use of organic or inorganic linkers. Additionally, bottom-up synthetic approaches can be used to make metal oxide framework materials, and the features of the molecular POM precursors are retained in these structures. Highly robust all-inorganic frameworks can be made using metal-ion linkers, which combine molecular synthetic control without the need for organic components. The resulting frameworks have high stability, and high catalytic, photochemical and electrochemical activity. Conceptually, these inorganic oxide materials bridge the gap between zeolites and metal-organic frameworks (MOFs) and establish a new class of all-inorganic POM frameworks that can be designed using topological and reactivity principles similar to MOFs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lichterman, Michael F.; Sun, Ke; Hu, Shu

Small-band-gap (E g < 2 eV) semiconductors must be stabilized for use in integrated devices that convert solar energy into the bonding energy of a reduced fuel, specifically H 2 (g) or a reduced-carbon species such as CH 3 OH or CH 4 . To sustainably and scalably complete the fuel cycle, electrons must be liberated through the oxidation of water to O 2 (g). Strongly acidic or strongly alkaline electrolytes are needed to enable efficient and intrinsically safe operation of a full solar-driven water-splitting system. But, under water-oxidation conditions, the small-band-gap semiconductors required for efficient cell operation aremore » unstable, either dissolving or forming insulating surface oxides. Here, we describe herein recent progress in the protection of semiconductor photoanodes under such operational conditions. We specifically describe the properties of two protective overlayers, TiO 2 /Ni and NiO x , both of which have demonstrated the ability to protect otherwise unstable semiconductors for > 100 h of continuous solar-driven water oxidation when in contact with a highly alkaline aqueous electrolyte (1.0 M KOH(aq)). Furthermore, the stabilization of various semiconductor photoanodes is reviewed in the context of the electronic characteristics and a mechanistic analysis of the TiO 2 films, along with a discussion of the optical, catalytic, and electronic nature of NiO x films for stabilization of semiconductor photoanodes for water oxidation.« less

Semiconductor nanocrystals for novel optical applications

NASA Astrophysics Data System (ADS)

Moon, Jong-Sik

Inspired by the promise of enhanced spectral response, photorefractive polymeric composites photosensitized with semiconductor nanocrystals have emerged as an important class of materials. Here, we report on the photosensitization of photorefractive polymeric composites at visible wavelengths through the inclusion of narrow band-gap semiconductor nanocrystals composed of PbS. Through this approach, internal diffraction efficiencies in excess of 82%, two-beam-coupling gain coefficients in excess of 211 cm-1, and response times 34 ms have been observed, representing some of the best figures-of-merit reported on this class of materials. In addition to providing efficient photosensitization, however, extensive studies of these hybrid composites have indicated that the inclusion of nanocrystals also provides an enhancement in the charge-carrier mobility and subsequent reduction in the photorefractive response time. Through this approach with PbS as charge-carrier, unprecedented response times of 399 micros were observed, opening the door for video and other high-speed applications. It is further demonstrated that this improvement in response time occurs with little sacrifice in photorefractive efficiency and with internal diffraction efficiencies of 72% and two- beam-coupling gain coefficients of 500 cm-1 being measured. A thorough analysis of the experimental data is presented, supporting the hypothesized mechanism of the enhanced charge mobility without the accompaniment of superfluous traps. Finally, water soluble InP/ZnS and CdSe/ZnS quantum dots interacted with CPP and Herceptin to apply them as a bio-maker. Both of quantum dots showed the excellent potential for use in biomedical imaging and drug delivery applications. It is anticipated that these approaches can play a significant role in the eventual commercialization of these classes of materials.

L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.

PubMed

Zanatta, G; Gottfried, C; Silva, A M; Caetano, E W S; Sales, F A M; Freire, V N

2014-03-28

Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p-carboxyl, C 2p-side chain, and C 2p-carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical anisotropy for the absorption and complex dielectric function, with more structured curves for incident light polarized along the 100 and 101 directions.

One-Dimensional Harmonic Model for Biomolecules

PubMed Central

Krizan, John E.

1973-01-01

Following in spirit a paper by Rosen, we propose a one-dimensional harmonic model for biomolecules. Energy bands with gaps of the order of semi-conductor gaps are found. The method is discussed for general symmetric and periodic potential functions. PMID:4709518