Nonclassical-light generation in a photonic-band-gap nonlinear planar waveguide

NASA Astrophysics Data System (ADS)

Peřina, Jan, Jr.; Sibilia, Concita; Tricca, Daniela; Bertolotti, Mario

2004-10-01

The optical parametric process occurring in a photonic-band-gap planar waveguide is studied from the point of view of nonclassical-light generation. The nonlinearly interacting optical fields are described by the generalized superposition of coherent signals and noise using the method of operator linear corrections to a classical strong solution. Scattered backward-propagating fields are taken into account. Squeezed light as well as light with sub-Poissonian statistics can be obtained in two-mode fields under the specified conditions.

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

Gibbs, Zachary M.; Kim, Hyun-Sik; Materials Research Center, Samsung Advanced Institute of Technology, Samsung Electronics, Suwon 443-803

In characterizing thermoelectric materials, electrical and thermal transport measurements are often used to estimate electronic band structure properties such as the effective mass and band gap. The Goldsmid-Sharp band gap, E{sub g} = 2e|S|{sub max}T{sub max}, is a tool widely employed to estimate the band gap from temperature dependent Seebeck coefficient measurements. However, significant deviations of more than a factor of two are now known to occur. We find that this is when either the majority-to-minority weighted mobility ratio (A) becomes very different from 1.0 or as the band gap (E{sub g}) becomes significantly smaller than 10 k{sub B}T. For narrow gapsmore » (E{sub g} ≲ 6 k{sub B}T), the Maxwell-Boltzmann statistics applied by Goldsmid-Sharp break down and Fermi-Dirac statistics are required. We generate a chart that can be used to quickly estimate the expected correction to the Goldsmid-Sharp band gap depending on A and S{sub max}; however, additional errors can occur for S < 150 μV/K due to degenerate behavior.« less

Band gaps and Brekhovskikh attenuation of laser-generated surface acoustic waves in a patterned thin film structure on silicon

NASA Astrophysics Data System (ADS)

Maznev, A. A.

2008-10-01

Surface acoustic modes of a periodic array of copper and SiO2 lines on a silicon substrate are studied using a laser-induced transient grating technique. It is found that the band gap formed inside the Brillouin zone due to “avoided crossing” of Rayleigh and Sezawa modes is much greater than the band gap in the Rayleigh wave dispersion formed at the zone boundary. Another unexpected finding is that a very strong periodicity-induced attenuation is observed above the longitudinal threshold rather than above the transverse threshold.

Theoretical studies on band structure and optical gain of GaInAsN/GaAs /GaAs cylindrical quantum dot

NASA Astrophysics Data System (ADS)

Mal, Indranil; Samajdar, Dip Prakash; John Peter, A.

2018-07-01

Electronic band structure, effective masses, band offsets and optical gain of Ga0.661In0.339N0.0554As0.9446/GaAs quantum dot systems are investigated using 10 band k·p Hamiltonian for various nitrogen and indium concentrations. The calculations include the effects of strain generated due to the lattice mismatch and the effective band gap of GaInAsN/GaAs heterostructures. The variation of conduction band, light hole and heavy hole band offsets with indium and nitrogen compositions in the alloy are obtained. The band structure of Ga0.661In0.339N0.0554As0.9446/GaAs quantum dot is found in the crystal directions Δ (100) and Λ (111) using 10 band k·p Hamiltonian. The optical gain of the cylindrical quantum dot structures as functions of surface carrier concentration and the dot radius is investigated. Our results show that the tensile strain of 1.34% generates a band gap of 0.59 eV and the compressive strain of 2.2% produces a band gap of 1.28 eV and the introduction of N atoms has no effect on the spin orbit split off band. The variation of optical gain with the dot size and the carrier concentration indicates that the optical gain increases with the decrease in the radius of the quantum dot. The results may be useful for the potential applications in optical devices.

Application of back-propagation artificial neural network (ANN) to predict crystallite size and band gap energy of ZnO quantum dots

NASA Astrophysics Data System (ADS)

Pelicano, Christian Mark; Rapadas, Nick; Cagatan, Gerard; Magdaluyo, Eduardo

2017-12-01

Herein, the crystallite size and band gap energy of zinc oxide (ZnO) quantum dots were predicted using artificial neural network (ANN). Three input factors including reagent ratio, growth time, and growth temperature were examined with respect to crystallite size and band gap energy as response factors. The generated results from neural network model were then compared with the experimental results. Experimental crystallite size and band gap energy of ZnO quantum dots were measured from TEM images and absorbance spectra, respectively. The Levenberg-Marquardt (LM) algorithm was used as the learning algorithm for the ANN model. The performance of the ANN model was then assessed through mean square error (MSE) and regression values. Based on the results, the ANN modelling results are in good agreement with the experimental data.

Lamb wave band gaps in a double-sided phononic plate

NASA Astrophysics Data System (ADS)

Wang, Peng; Chen, Tian-Ning; Yu, Kun-Peng; Wang, Xiao-Peng

2013-02-01

In this paper, we report on the theoretical investigation of the propagation characteristics of Lamb wave in a phononic crystal structure constituted by a square array of cylindrical stubs deposited on both sides of a thin homogeneous plate. The dispersion relations, the power transmission spectra, and the displacement fields of the eigenmodes are studied by using the finite-element method. We investigate the evolution of band gaps in the double-sided phononic plate with stub height on both sides arranged from an asymmetrical distribution to a symmetrical distribution gradually. Numerical results show that as the double stubs in a unit cell arranged more symmetrically on both sides, band width shifts, new band gaps appear, and the bands become flat due to localized resonant modes which couple with plate modes. Specially, more band gaps and flat bands can be found in the symmetrical system as a result of local resonances of the stubs which interact in a stronger way with the plate modes. Moreover, the symmetrical double-sided plate exhibits lower and smaller band gap than that of the asymmetrical plate. These propagation properties of elastic or acoustic waves in the double-sided plate can potentially be utilized to generate filters, slow the group velocity, low-frequency sound insulation, and design acoustic sensors.

A new approach to high-efficiency multi-band-gap solar cells

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

Barnham, K.W.J.; Duggan, G.

1990-04-01

The advantages of using multi-quantum-well or superlattice systems as the absorbers in concentrator solar cells are discussed. By adjusting the quantum-well width, an effective band-gap variation that covers the high-efficiency region of the solar spectrum can be obtained. Higher efficiencies should result from the ability to optimize separately current and voltage generating factors. Suitable structures to ensure good carrier separation and collection and to obtain higher open-circuit voltages are presented using the (AlGa)As/GaAs/(InGa)As system. Efficiencies above existing single-band-gap limits should be achievable, with upper limits in excess of 40%.

Role of Fe doping in tuning the band gap of TiO2 for photo-oxidation induced cytotoxicity paradigm

PubMed Central

George, Saji; Pokhrel, Suman; Ji, Zhaoxia; Henderson, Bryana L.; Xia, Tian; Li, LinJiang; Zink, Jeffrey I.; Nel, André E.; Mädler, Lutz

2014-01-01

UV-Light induced electron-hole (e−/h+) pair generation and free radical production in TiO2 based nanoparticles is a major conceptual paradigm for biological injury. However, to date, this hypothesis has been difficult to experimentally verify due to the high energy of UV light that is intrinsically highly toxic to biological systems. Here, a versatile flame spray pyrolysis (FSP) synthetic process has been exploited to synthesize a library of iron doped (0–10 at wt%) TiO2 nanoparticles. These particles have been tested for photoactivation-mediated cytotoxicity using near-visible light exposure. The reduction in TiO2 band gap energy with incremental levels of Fe loading maintained the nanoparticle crystalline structure in spite of homogeneous Fe distribution (demonstrated by XRD, HRTEM, SAED, EFTEM, and EELS). Photochemical studies showed that band gap energy was reciprocally tuned proportional to the Fe content. The photo-oxidation capability of Fe-doped TiO2 was found to increase during near-visible light exposure. Use of a macrophage cell line to evaluate cytotoxic and ROS production showed increased oxidant injury and cell death in parallel with a decrease in band gap energy. These findings demonstrate the importance of band gap energy in the phototoxic response of the cell to TiO2 nanoparticles and reflect the potential of this material to generate adverse effects in humans and the environment during high intensity light exposure. PMID:21678906

Field induced gap infrared detector

NASA Technical Reports Server (NTRS)

Elliott, C. Thomas (Inventor)

1990-01-01

A tunable infrared detector which employs a vanishing band gap semimetal material provided with an induced band gap by a magnetic field to allow intrinsic semiconductor type infrared detection capabilities is disclosed. The semimetal material may thus operate as a semiconductor type detector with a wavelength sensitivity corresponding to the induced band gap in a preferred embodiment of a diode structure. Preferred semimetal materials include Hg(1-x)Cd(x)Te, x is less than 0.15, HgCdSe, BiSb, alpha-Sn, HgMgTe, HgMnTe, HgZnTe, HgMnSe, HgMgSe, and HgZnSe. The magnetic field induces a band gap in the semimetal material proportional to the strength of the magnetic field allowing tunable detection cutoff wavelengths. For an applied magnetic field from 5 to 10 tesla, the wavelength detection cutoff will be in the range of 20 to 50 micrometers for Hg(1-x)Cd(x)Te alloys with x about 0.15. A similar approach may also be employed to generate infrared energy in a desired band gap and then operating the structure in a light emitting diode or semiconductor laser type of configuration.

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

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.

Vibration band gaps for elastic metamaterial rods using wave finite element method

NASA Astrophysics Data System (ADS)

Nobrega, E. D.; Gautier, F.; Pelat, A.; Dos Santos, J. M. C.

2016-10-01

Band gaps in elastic metamaterial rods with spatial periodic distribution and periodically attached local resonators are investigated. New techniques to analyze metamaterial systems are using a combination of analytical or numerical method with wave propagation. One of them, called here wave spectral element method (WSEM), consists of combining the spectral element method (SEM) with Floquet-Bloch's theorem. A modern methodology called wave finite element method (WFEM), developed to calculate dynamic behavior in periodic acoustic and structural systems, utilizes a similar approach where SEM is substituted by the conventional finite element method (FEM). In this paper, it is proposed to use WFEM to calculate band gaps in elastic metamaterial rods with spatial periodic distribution and periodically attached local resonators of multi-degree-of-freedom (M-DOF). Simulated examples with band gaps generated by Bragg scattering and local resonators are calculated by WFEM and verified with WSEM, which is used as a reference method. Results are presented in the form of attenuation constant, vibration transmittance and frequency response function (FRF). For all cases, WFEM and WSEM results are in agreement, provided that the number of elements used in WFEM is sufficient to convergence. An experimental test was conducted with a real elastic metamaterial rod, manufactured with plastic in a 3D printer, without local resonance-type effect. The experimental results for the metamaterial rod with band gaps generated by Bragg scattering are compared with the simulated ones. Both numerical methods (WSEM and WFEM) can localize the band gap position and width very close to the experimental results. A hybrid approach combining WFEM with the commercial finite element software ANSYS is proposed to model complex metamaterial systems. Two examples illustrating its efficiency and accuracy to model an elastic metamaterial rod unit-cell using 1D simple rod element and 3D solid element are demonstrated and the results present good approximation to the experimental data.

Electronic properties of BN-doped bilayer graphene and graphyne in the presence of electric field

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2013-11-01

In the present paper, we have used density functional theory to study electronic properties of bilayer graphene and graphyne doped with B and N impurities in the presence of electric field. It has been demonstrated that a band gap is opened in the band structures of the bilayer graphene and graphyne by B and N doping. We have also investigated influence of electric field on the electronic properties of BN-doped bilayer graphene and graphyne. It is found that the band gaps induced by B and N impurities are increased by applying electric field. Our results reveal that doping with B and N, and applying electric field are an effective method to open and control a band gap which is useful to design carbon-based next-generation electronic devices.

Generation of Multi-band Chorus by Lower Band Cascade in the Earth's Magnetosphere

NASA Astrophysics Data System (ADS)

Gao, X.; Lu, Q.; Chen, L.; Bortnik, J.; Li, W.; Wang, S.

2016-12-01

Chorus waves are intense electromagnetic whistler-mode emissions in the magnetosphere, typically falling into two distinct frequency bands: a lower band (0.1-0.5fce) and an upper band (0.5-0.8fce) with a power gap at about 0.5fce. In this letter, with the THEMIS satellite, we observed two special chorus events, which are called as multi-band chorus because upper band chorus is located at harmonics of lower band chorus. We propose a new potential generation mechanism for multi-band chorus, which is called as lower band cascade. In this scenario, a density mode with a frequency equal to that of lower band chorus is caused by the ponderomotive effect (inhomogeneity of the electric amplitude) along the wave vector, and then upper band chorus with the frequency twice that of lower band chorus is generated through wave-wave couplings between lower band chorus and the density mode. The mechanism provides a new insight into the evolution of whistler-mode chorus in the Earth's magnetosphere.

Facile doping of anionic narrow-band-gap conjugated polyelectrolytes during dialysis.

PubMed

Mai, Cheng-Kang; Zhou, Huiqiong; Zhang, Yuan; Henson, Zachary B; Nguyen, Thuc-Quyen; Heeger, Alan J; Bazan, Guillermo C

2013-12-02

PCPDTBTSO3 K, an anionic, narrow-band-gap conjugated polyelectrolyte, was found to be doped after dialysis. The proposed doping mechanism involves protonation of the polymer backbone, followed by electron transfer from a neutral chain, to generate radical cations, which are stabilized by the pendant sulfonate anions. Formation of polarons is supported by spectroscopy and electrical-conductivity measurements. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Band Edge Dynamics and Multiexciton Generation in Narrow Band Gap HgTe Nanocrystals.

PubMed

Livache, Clément; Goubet, Nicolas; Martinez, Bertille; Jagtap, Amardeep; Qu, Junling; Ithurria, Sandrine; Silly, Mathieu G; Dubertret, Benoit; Lhuillier, Emmanuel

2018-04-11

Mercury chalcogenide nanocrystals and especially HgTe appear as an interesting platform for the design of low cost mid-infrared (mid-IR) detectors. Nevertheless, their electronic structure and transport properties remain poorly understood, and some critical aspects such as the carrier relaxation dynamics at the band edge have been pushed under the rug. Some of the previous reports on dynamics are setup-limited, and all of them have been obtained using photon energy far above the band edge. These observations raise two main questions: (i) what are the carrier dynamics at the band edge and (ii) should we expect some additional effect (multiexciton generation (MEG)) as such narrow band gap materials are excited far above the band edge? To answer these questions, we developed a high-bandwidth setup that allows us to understand and compare the carrier dynamics resonantly pumped at the band edge in the mid-IR and far above the band edge. We demonstrate that fast (>50 MHz) photoresponse can be obtained even in the mid-IR and that MEG is occurring in HgTe nanocrystal arrays with a threshold around 3 times the band edge energy. Furthermore, the photoresponse can be effectively tuned in magnitude and sign using a phototransistor configuration.

Energy exchange properties during second-harmonic generation in finite one-dimensional photonic band-gap structures with deep gratings.

PubMed

D'Aguanno, Giuseppe; Centini, Marco; Scalora, Michael; Sibilia, Concita; Bertolotti, Mario; Bloemer, Mark J; Bowden, Charles M

2003-01-01

We study second-harmonic generation in finite, one-dimensional, photonic band-gap structures with large index contrast in the regime of pump depletion and global phase-matching conditions. We report a number of surprising results: above a certain input intensity, field dynamics resemble a multiwave mixing process, where backward and forward components compete for the available energy; the pump field is mostly reflected, revealing a type of optical limiting behavior; and second-harmonic generation becomes balanced in both directions, showing unusual saturation effects with increasing pump intensity. This dynamics was unexpected, and it is bound to influence the way one goes about thinking and designing nonlinear frequency conversion devices in a practical way.

Generation of multiband chorus by lower band cascade in the Earth's magnetosphere

NASA Astrophysics Data System (ADS)

Gao, Xinliang; Lu, Quanming; Bortnik, Jacob; Li, Wen; Chen, Lunjin; Wang, Shui

2016-03-01

Chorus waves are intense electromagnetic whistler mode emissions in the magnetosphere, typically falling into two distinct frequency bands: a lower band (0.1-0.5fce) and an upper band (0.5-0.8fce) with a power gap at about 0.5fce. In this letter, with the Time History of Events and Macroscale Interactions during Substorms satellite, we observed two special chorus events, which are called as multiband chorus because upper band chorus is located at harmonics of lower band chorus. We propose a new potential generation mechanism for multiband chorus, which is called as lower band cascade. In this scenario, a density mode with a frequency equal to that of lower band chorus is generated by the ponderomotive effect (inhomogeneity of the electric amplitude) along the wave vector, and then upper band chorus with the frequency twice that of lower band chorus is generated through wave-wave couplings between lower band chorus and the density mode. The mechanism provides a new insight into the evolution of whistler mode chorus in the Earth's magnetosphere.

Effect of eddy current damping on phononic band gaps generated by locally resonant periodic structures

NASA Astrophysics Data System (ADS)

Ozkaya, Efe; Yilmaz, Cetin

2017-02-01

The effect of eddy current damping on a novel locally resonant periodic structure is investigated. The frequency response characteristics are obtained by using a lumped parameter and a finite element model. In order to obtain wide band gaps at low frequencies, the periodic structure is optimized according to certain constraints, such as mass distribution in the unit cell, lower limit of the band gap, stiffness between the components in the unit cell, the size of magnets used for eddy current damping, and the number of unit cells in the periodic structure. Then, the locally resonant periodic structure with eddy current damping is manufactured and its experimental frequency response is obtained. The frequency response results obtained analytically, numerically and experimentally match quite well. The inclusion of eddy current damping to the periodic structure decreases amplitudes of resonance peaks without disturbing stop band width.

A self-sacrifice template route to iodine modified BiOIO3: band gap engineering and highly boosted visible-light active photoreactivity.

PubMed

Feng, Jingwen; Huang, Hongwei; Yu, Shixin; Dong, Fan; Zhang, Yihe

2016-03-21

The development of high-performance visible-light photocatalysts with a tunable band gap has great significance for enabling wide-band-gap (WBG) semiconductors visible-light sensitive activity and precisely tailoring their optical properties and photocatalytic performance. In this work we demonstrate the continuously adjustable band gap and visible-light photocatalysis activation of WBG BiOIO3via iodine surface modification. The iodine modified BiOIO3 was developed through a facile in situ reduction route by applying BiOIO3 as the self-sacrifice template and glucose as the reducing agent. By manipulating the glucose concentration, the band gap of the as-prepared modified BiOIO3 could be orderly narrowed by generation of the impurity or defect energy level close to the conduction band, thus endowing it with a visible light activity. The photocatalytic assessments uncovered that, in contrast to pristine BiOIO3, the modified BiOIO3 presents significantly boosted photocatalytic properties for the degradation of both liquid and gaseous contaminants, including Rhodamine B (RhB), methyl orange (MO), and ppb-level NO under visible light. Additionally, the band structure evolution as well as photocatalysis mechanism triggered by the iodine surface modification is investigated in detail. This study not only provides a novel iodine surface-modified BiOIO3 for environmental application, but also provides a facile and general way to develop highly efficient visible-light photocatalysts.

Passive band-gap reconfiguration born from bifurcation asymmetry.

PubMed

Bernard, Brian P; Mann, Brian P

2013-11-01

Current periodic structures are constrained to have fixed energy transmission behavior unless active control or component replacement is used to alter their wave propagation characteristics. The introduction of nonlinearity to generate multiple stable equilibria is an alternative strategy for realizing distinct energy propagation behaviors. We investigate the creation of a reconfigurable band-gap system by implementing passive switching between multiple stable states of equilibrium, to alter the level of energy attenuation in response to environmental stimuli. The ability to avoid potentially catastrophic loads is demonstrated by tailoring the bandpass and band-gap regions to coalesce for two stable equilibria and varying an external load parameter to trigger a bifurcation. The proposed phenomenon could be utilized in remote or autonomous applications where component modifications and active control are impractical.

Electrical properties of amorphous and epitaxial Si-rich silicide films composed of W-atom-encapsulated Si clusters

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

Okada, Naoya, E-mail: okada-naoya@aist.go.jp; Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562; Institute of Applied Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573

We investigated the electrical properties and derived the energy band structures of amorphous Si-rich W silicide (a-WSi{sub n}) films and approximately 1-nm-thick crystalline WSi{sub n} epitaxial films (e-WSi{sub n}) on Si (100) substrates with composition n = 8–10, both composed of Si{sub n} clusters each of which encapsulates a W atom (WSi{sub n} clusters). The effect of annealing in the temperature range of 300–500 °C was also investigated. The Hall measurements at room temperature revealed that a-WSi{sub n} is a nearly intrinsic semiconductor, whereas e-WSi{sub n} is an n-type semiconductor with electron mobility of ∼8 cm{sup 2}/V s and high sheet electron density ofmore » ∼7 × 10{sup 12 }cm{sup −2}. According to the temperature dependence of the electrical properties, a-WSi{sub n} has a mobility gap of ∼0.1 eV and mid gap states in the region of 10{sup 19 }cm{sup −3} eV{sup −1} in an optical gap of ∼0.6 eV with considerable band tail states; e-WSi{sub n} has a donor level of ∼0.1 eV with sheet density in the region of 10{sup 12 }cm{sup −2} in a band gap of ∼0.3 eV. These semiconducting band structures are primarily attributed to the open band-gap properties of the constituting WSi{sub n} cluster. In a-WSi{sub n}, the random network of the clusters generates the band tail states, and the formation of Si dangling bonds results in the generation of mid gap states; in e-WSi{sub n}, the original cluster structure is highly distorted to accommodate the Si lattice, resulting in the formation of intrinsic defects responsible for the donor level.« less

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

DOE PAGES

Yan, Qimin; Yu, Jie; Suram, Santosh K.; ...

2017-03-06

The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Here, using high-throughput ab initio theory with experiments in an integrated workflow, we find eight ternary vanadate oxide photoanodes in the target band-gap range (1.2-2.8 eV). Detailed analysis of these vanadate compounds reveals the key role of VO 4 structural motifs and electronic band-edge character in efficient photoanodes, initiating a genome for such materials and paving the way for a broadly applicable high-throughput-discovery and materials-by-design feedback loop. Considerably expanding the number of known photoelectrocatalysts for water oxidation, our study establishesmore » ternary metal vanadates as a prolific class of photoanodematerials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory-experiment pipeline as a prolific approach to materials discovery.« less

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

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

Yan, Qimin; Yu, Jie; Suram, Santosh K.

The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Here, using high-throughput ab initio theory with experiments in an integrated workflow, we find eight ternary vanadate oxide photoanodes in the target band-gap range (1.2-2.8 eV). Detailed analysis of these vanadate compounds reveals the key role of VO 4 structural motifs and electronic band-edge character in efficient photoanodes, initiating a genome for such materials and paving the way for a broadly applicable high-throughput-discovery and materials-by-design feedback loop. Considerably expanding the number of known photoelectrocatalysts for water oxidation, our study establishesmore » ternary metal vanadates as a prolific class of photoanodematerials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory-experiment pipeline as a prolific approach to materials discovery.« less

Experimental demonstration of a Ku-band radial-line relativistic klystron oscillator based on transition radiation

NASA Astrophysics Data System (ADS)

Dang, Fangchao; Zhang, Xiaoping; Zhang, Jun; Ju, Jinchuan; Zhong, Huihuang

2017-03-01

We report on a radial-line relativistic klystron oscillator (RL-RKO), which is physically designed to generate gigawatt-level high power microwaves (HPMs) at Ku-band. The 3π/4 mode of a four-gap buncher is selected to highly modulate the radially propagating intense relativistic electron beam (IREB). A three-gap extractor operating at the π mode is employed to extract the radio-frequency energy efficiently. The Ku-band RL-RKO is investigated experimentally on an intense-current electron beam accelerator. The radially propagating IREB is well focused with an axial-width of 2 mm by a radial magnetic field of 0.4 T. Microwaves with a frequency of 14.86 GHz and a power of 1.5 GW are generated, corresponding to an efficiency of 24%, which indicates a significant advance for the research of radial-line HPM sources.

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.

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.

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.

Manganese silicide nanowires on Si(001).

PubMed

Liu, H J; Owen, J H G; Miki, K; Renner, Ch

2011-05-04

A method for promoting the growth of manganese silicide nanowires on Si(001) at 450 °C is described. The anisotropic surface stress generated by bismuth nanolines blocks the formation of embedded structures and stabilizes the nucleation of manganese silicide islands which grow in a preferred direction, forming nanowires with a band gap of approximately 0.6 eV, matching the reported band gap of MnSi(1.7). This method may also provide a means to form silicide nanowires of other metals where they do not otherwise form. © 2011 IOP Publishing Ltd

Exploring single-layered SnSe honeycomb polymorphs for optoelectronic and photovoltaic applications

NASA Astrophysics Data System (ADS)

Ul Haq, Bakhtiar; AlFaify, S.; Ahmed, R.; Butt, Faheem K.; Laref, A.; Shkir, Mohd.

2018-02-01

Single-layered tin selenide that shares the same structure with phosphorene and possesses intriguing optoelectronic properties has received great interest as a two-dimensional material beyond graphene and phosphorene. Herein, we explore the optoelectronic response of the newly discovered stable honeycomb derivatives (such as α , β , γ , δ , and ɛ ) of single-layered SnSe in the framework of density functional theory. The α , β , γ , and δ derivatives of a SnSe monolayer have been found to exhibit an indirect band gap, however, the dispersion of their band-gap edges demonstrates multiple direct band gaps at a relatively high energy. The ɛ -SnSe, however, features an intrinsic direct band gap at the high-symmetry Γ point. Their energy band gaps (0.53, 2.32, 1.52, 1.56, and 1.76 eV for α -, β -, γ -, δ -, and ɛ -SnSe, respectively), calculated at the level of the Tran-Blaha modified Becke-Johnson approach, mostly fall right in the visible range of the electromagnetic spectrum and are in good agreement with the available literature. The optical spectra of these two-dimensional (2D) SnSe polymorphs (besides β -SnSe) are highly anisotropic and possess strictly different optical band gaps along independent diagonal components. They show high absorption in the visible and UV ranges. Similarly, the reflectivity, refraction, and optical conductivities inherit strong anisotropy from the dielectric functions as well and are highly visible-UV polarized along the cartesian coordinates, showing them to be suitable for optical filters, polarizers, and shields against UV radiation. Our investigations suggest these single-layered SnSe allotropes as a promising 2D material for next-generation nanoscale optoelectronic and photovoltaic applications beyond graphene and phosphorene.

Electron spectroscopy of the diamond surface

NASA Technical Reports Server (NTRS)

Pepper, S. V.

1981-01-01

The diamond surface is studied by ionization loss spectroscopy and Auger electron spectroscopy. For surfaces heated to temperatures not exceeding 900 C, the band gap was found to be devoid of empty states in the absence of electron beam effects. The incident electron beam generates empty states in the band gap and loss of structure in the valence band for these surfaces. A cross section of 1.4 x 10 to the -19th sq cm was obtained for this effect. For surfaces heated to temperatures exceeding 900 C the spectra were identical to those from surfaces modified by the electron beam. The diamond surface undergoes a thermal conversion in its electronic structure at about 900 C.

Effects of uniaxial strain on electron effective mass and tunneling capability of direct gap Ge{sub 1−x}Sn{sub x} alloys

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

Liu, Lei; Liang, Renrong, E-mail: liangrr@tsinghua.edu.cn; Wang, Jing

2016-01-15

Direct gap Ge{sub 1−x}Sn{sub x} alloys under [100] and [110] uniaxial strain are comprehensively investigated by theoretical calculations using the nonlocal empirical pseudopotential method (EPM). It is shown that [100] uniaxial tensile strain aids indirect-to-direct gap transition in Ge{sub 1−x}Sn{sub x} alloys. The Γ electron effective mass along the optimal direction under [110] uniaxial strain is smaller than those under [100] uniaxial strain and (001) biaxial strain. Additionally, the direct tunneling gap is smallest along the strain-perpendicular direction under [110] uniaxial tensile strain, resulting in a maximum direct band-to-band tunneling generation rate. An optimal [110] uniaxial tensile strain is favorablemore » for high-performance direct gap Ge{sub 1−x}Sn{sub x} electronic devices.« less

Red photoluminescent property and modification of WO3:Eu3+ inverse opal for blue light converted LEDs

NASA Astrophysics Data System (ADS)

Ruan, Jiufeng; Yang, Zhengwen; Huang, Anjun; Chai, Zhuangzhuang; Qiu, Jianbei; Song, Zhiguo

2018-01-01

Blue light converted light-emitting diodes is of great significance as a candidate for next generation lighting. In this work, the WO3:Eu3+ inverse opal photonic crystals were prepared and their luminescence properties were studied. The results demonstrated that the main excitation peak of WO3:Eu3+ inverse opals were located at 465 nm. The red luminescence peak at the 613 nm was observed in the WO3:Eu3+ inverse opal upon 465 nm excitation, exhibiting better red color purity. The influence of photonic band gap on the photoluminescence of WO3:Eu3+ inverse opal was obtained. When the red luminescence peak is in the regions of the photonic band gap and the edge of the band-gap, the red luminescence suppression and enhancement was observed respectively. The WO3:Eu3+ inverse opals may be a promising candidate for the blue light converted LEDs.

Large-area synthesis of monolayered MoS(2(1-x))Se(2x) with a tunable band gap and its enhanced electrochemical catalytic activity.

PubMed

Yang, Lei; Fu, Qi; Wang, Wenhui; Huang, Jian; Huang, Jianliu; Zhang, Jingyu; Xiang, Bin

2015-06-21

"Band gap engineering" in two-dimensional (2D) materials plays an important role in tailoring their physical and chemical properties. The tuning of the band gap is typically achieved by controlling the composition of the semiconductor alloys. However, large-area preparation of 2D alloys remains a major challenge. Here, we report the large-area synthesis of high-quality monolayered MoS2(1-x)Se2x with a size coverage of hundreds of microns using a chemical vapor deposition method. The photoluminescence (PL) spectroscopy results confirm the tunable band gap in MoS2(1-x)Se2x, which is modulated by varying the Se content. Atomic-scale analysis was performed and the chemical composition was characterized using high-resolution scanning transmission electron microscopy and X-ray photoemission spectroscopy. With the introduction of Se into monolayered MoS2, it leads to enhanced catalytic activity in an electrochemical reaction for hydrogen generation, compared to monolayered MoS2 and MoSe2. It is promising as a potential alternative to expensive noble metals.

Terahertz technology for imaging and spectroscopy

NASA Astrophysics Data System (ADS)

Crowe, T. W.; Porterfield, D. W.; Hesler, J. L.; Bishop, W. L.; Kurtz, D. S.; Hui, K.

2006-05-01

The terahertz region of the electromagnetic spectrum has unique properties that make it especially useful for imaging and spectroscopic detection of concealed weapons, explosives and chemical and biological materials. However, terahertz energy is difficult to generate and detect, and this has led to a technology gap in this frequency band. Nonlinear diodes can be used to bridge this gap by translating the functionality achieved at microwave frequencies to the terahertz band. Basic building blocks include low-noise mixers, frequency multipliers, sideband generators and direct detectors. These terahertz components rely on planar Schottky diodes and recently developed integrated diode circuits make them easier to assemble and more robust. The new generation of terahertz sources and receivers requires no mechanical tuning, yet achieves high efficiency and broad bandwidth. This paper reviews the basic design of terahertz transmitters and receivers, with special emphasis on the recent development of systems that are compact, easy to use and have excellent performance.

Research on low-frequency band gap property of a hybrid phononic crystal

NASA Astrophysics Data System (ADS)

Dong, Yake; Yao, Hong; Du, Jun; Zhao, Jingbo; Chao, Ding; Wang, Benchi

2018-05-01

A hybrid phononic crystal has been investigated. The characteristic frequency of XY mode, transmission loss and displacement vector have been calculated by the finite element method. There are Bragg scattering band gap and local resonance band gap in the band structures. We studied the influence factors of band gap. There are many flat bands in the eigenfrequencies curve. There are many flat bands in the curve. The band gap covers a large range in low frequency. The band gaps cover more than 95% below 3000 Hz.

Direct band gap measurement of Cu(In,Ga)(Se,S){sub 2} thin films using high-resolution reflection electron energy loss spectroscopy

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

Heo, Sung; College of Information and Communication Engineering, Sungkyunkwan University, Cheoncheon-dong 300, Jangan-gu, Suwon 440-746; Lee, Hyung-Ik

2015-06-29

To investigate the band gap profile of Cu(In{sub 1−x},Ga{sub x})(Se{sub 1−y}S{sub y}){sub 2} of various compositions, we measured the band gap profile directly as a function of in-depth using high-resolution reflection energy loss spectroscopy (HR-REELS), which was compared with the band gap profile calculated based on the auger depth profile. The band gap profile is a double-graded band gap as a function of in-depth. The calculated band gap obtained from the auger depth profile seems to be larger than that by HR-REELS. Calculated band gaps are to measure the average band gap of the spatially different varying compositions with respectmore » to considering its void fraction. But, the results obtained using HR-REELS are to be affected by the low band gap (i.e., out of void) rather than large one (i.e., near void). Our findings suggest an analytical method to directly determine the band gap profile as function of in-depth.« less

Comparative study on Ga1-xZnxN1-yOy oxynitride synthesized by different techniques for application in photocatalytic hydrogen production

NASA Astrophysics Data System (ADS)

Menon, Sumithra Sivadas; Baskar, K.; Singh, Shubra

2017-06-01

Hydrogen evolution by overall water splitting has emerged as a potential method for green energy generation due to the introduction of highly efficient photocatalysts active under visible region of spectra. In the present work, we focus on a comparative study of the properties of Ga1-xZnxN1-yOy oxynitride samples synthesized by two techniques and their effect on the sample properties. The samples were prepared by both traditional nitridation technique and solution combustion method. Room temperature photoluminescence studies revealed the introduction of additional energy levels above the valence band which in turns broadens the valence band and subsequently reduces the band gap. The band gap narrowing was further confirmed using diffuse reflectance spectroscopy and Valence band X-ray photoelectron spectroscopy (VB-XPS). It was also realized from VB XPS that the reduction of band gap in both the samples was due to upshift of valence band without affecting the conduction band. The presence of disorder activated modes in the samples was examined using temperature dependent Raman spectroscopy. In this work we corroborate the theoretical prediction reported by Al-Jassim et. al that the bandgap narrowing mechanism in ZnO rich solid solution and GaN rich solid solution is asymmetric and a significant bandgap reduction could be observed for ZnO rich solid solution than GaN rich.

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.

The Emergence of Dirac points in Photonic Crystals with Mirror Symmetry

PubMed Central

He, Wen-Yu; Chan, C. T.

2015-01-01

We show that Dirac points can emerge in photonic crystals possessing mirror symmetry when band gap closes. The mechanism of generating Dirac points is discussed in a two-dimensional photonic square lattice, in which four Dirac points split out naturally after the touching of two bands with different parity. The emergence of such nodal points, characterized by vortex structure in momentum space, is attributed to the unavoidable band crossing protected by mirror symmetry. The Dirac nodes can be unbuckled through breaking the mirror symmetry and a photonic analog of Chern insulator can be achieved through time reversal symmetry breaking. Breaking time reversal symmetry can lead to unidirectional helical edge states and breaking mirror symmetry can reduce the band gap to amplify the finite size effect, providing ways to engineer helical edge states. PMID:25640993

Second harmonic generation in gallium phosphide photonic crystal nanocavities with ultralow continuous wave pump power.

PubMed

Rivoire, Kelley; Lin, Ziliang; Hatami, Fariba; Masselink, W Ted; Vucković, Jelena

2009-12-07

We demonstrate second harmonic generation in photonic crystal nanocavities fabricated in the semiconductor gallium phosphide. We observe second harmonic radiation at 750 nm with input powers of only nanowatts coupled to the cavity and conversion effciency P(out)/P(2)(in,coupled)=430%/W. The large electronic band gap of GaP minimizes absorption loss, allowing effcient conversion. Our results are promising for integrated, low-power light sources and on-chip reduction of input power in other nonlinear processes.

Formation of Degenerate Band Gaps in Layered Systems

PubMed Central

Ignatov, Anton I.; Merzlikin, Alexander M.; Levy, Miguel; Vinogradov, Alexey P.

2012-01-01

In the review, peculiarities of spectra of one-dimensional photonic crystals made of anisotropic and/or magnetooptic materials are considered. The attention is focused on band gaps of a special type—the so called degenerate band gaps which are degenerate with respect to polarization. Mechanisms of formation and properties of these band gaps are analyzed. Peculiarities of spectra of photonic crystals that arise due to the linkage between band gaps are discussed. Particularly, it is shown that formation of a frozen mode is caused by linkage between Brillouin and degenerate band gaps. Also, existence of the optical Borrmann effect at the boundaries of degenerate band gaps and optical Tamm states at the frequencies of degenerate band gaps are analyzed. PMID:28817024

Diode pumped alkali vapor fiber laser

DOEpatents

Payne, Stephen A.; Beach, Raymond J.; Dawson, Jay W.; Krupke, William F.

2007-10-23

A method and apparatus is provided for producing near-diffraction-limited laser light, or amplifying near-diffraction-limited light, in diode pumped alkali vapor photonic-band-gap fiber lasers or amplifiers. Laser light is both substantially generated and propagated in an alkali gas instead of a solid, allowing the nonlinear and damage limitations of conventional solid core fibers to be circumvented. Alkali vapor is introduced into the center hole of a photonic-band-gap fiber, which can then be pumped with light from a pump laser and operated as an oscillator with a seed beam, or can be configured as an amplifier.

Diode pumped alkali vapor fiber laser

DOEpatents

Payne, Stephen A [Castro Valley, CA; Beach, Raymond J [Livermore, CA; Dawson, Jay W [Livermore, CA; Krupke, William F [Pleasanton, CA

2006-07-26

A method and apparatus is provided for producing near-diffraction-limited laser light, or amplifying near-diffraction-limited light, in diode pumped alkali vapor photonic-band-gap fiber lasers or amplifiers. Laser light is both substantially generated and propagated in an alkali gas instead of a solid, allowing the nonlinear and damage limitations of conventional solid core fibers to be circumvented. Alkali vapor is introduced into the center hole of a photonic-band-gap fiber, which can then be pumped with light from a pump laser and operated as an oscillator with a seed beam, or can be configured as an amplifier.

Magnetic ordering induced giant optical property change in tetragonal BiFeO3

NASA Astrophysics Data System (ADS)

Tong, Wen-Yi; Ding, Hang-Chen; Gong, Shi Jing; Wan, Xiangang; Duan, Chun-Gang

2015-12-01

Magnetic ordering could have significant influence on band structures, spin-dependent transport, and other important properties of materials. Its measurement, especially for the case of antiferromagnetic (AFM) ordering, however, is generally difficult to be achieved. Here we demonstrate the feasibility of magnetic ordering detection using a noncontact and nondestructive optical method. Taking the tetragonal BiFeO3 (BFO) as an example and combining density functional theory calculations with tight-binding models, we find that when BFO changes from C1-type to G-type AFM phase, the top of valance band shifts from the Z point to Γ point, which makes the original direct band gap become indirect. This can be explained by Slater-Koster parameters using the Harrison approach. The impact of magnetic ordering on band dispersion dramatically changes the optical properties. For the linear ones, the energy shift of the optical band gap could be as large as 0.4 eV. As for the nonlinear ones, the change is even larger. The second-harmonic generation coefficient d33 of G-AFM becomes more than 13 times smaller than that of C1-AFM case. Finally, we propose a practical way to distinguish the two AFM phases of BFO using the optical method, which is of great importance in next-generation information storage technologies.

Band gap structures for 2D phononic crystals with composite scatterer

NASA Astrophysics Data System (ADS)

Qi, Xiao-qiao; Li, Tuan-jie; Zhang, Jia-long; Zhang, Zhen; Tang, Ya-qiong

2018-05-01

We investigated the band gap structures in two-dimensional phononic crystals with composite scatterer. The composite scatterers are composed of two materials (Bragg scattering type) or three materials (locally resonance type). The finite element method is used to calculate the band gap structure, eigenmodes and transmission spectrum. The variation of the location and width of band gap are also investigated as a function of material ratio in the scatterer. We have found that the change trends the widest band gap of the two phononic crystals are different as the material ratio changing. In addition to this, there are three complete band gaps at most for the Bragg-scattering-type phononic crystals in the first six bands; however, the locally resonance-type phononic crystals exist only two complete band gap at most in the first six bands. The gap-tuning effect can be controlled by the material ratio in the scatterer.

Opening complete band gaps in two dimensional locally resonant phononic crystals

NASA Astrophysics Data System (ADS)

Zhou, Xiaoling; Wang, Longqi

2018-05-01

Locally resonant phononic crystals (LRPCs) which have low frequency band gaps attract a growing attention in both scientific and engineering field recently. Wide complete locally resonant band gaps are the goal for researchers. In this paper, complete band gaps are achieved by carefully designing the geometrical properties of the inclusions in two dimensional LRPCs. The band structures and mechanisms of different types of models are investigated by the finite element method. The translational vibration patterns in both the in-plane and out-of-plane directions contribute to the full band gaps. The frequency response of the finite periodic structures demonstrate the attenuation effects in the complete band gaps. Moreover, it is found that the complete band gaps can be further widened and lowered by increasing the height of the inclusions. The tunable properties by changing the geometrical parameters provide a good way to open wide locally resonant band gaps.

Hydrogenated MoS2 QD-TiO2 heterojunction mediated efficient solar hydrogen production.

PubMed

Saha, Arka; Sinhamahapatra, Apurba; Kang, Tong-Hyun; Ghosh, Subhash C; Yu, Jong-Sung; Panda, Asit B

2017-11-09

Herein, we report the development of a hydrogenated MoS 2 QD-TiO 2 (HMT) heterojunction as an efficient photocatalytic system via a one-pot hydrothermal reaction followed by hydrogenation. This synthetic strategy facilitates the formation of MoS 2 QDs with an enhanced band gap and a proper heterojunction between them and TiO 2 , which accelerates charge transfer process. Hydrogenation leads to oxygen vacancies in TiO 2 , enhancing the visible light absorption capacity through narrowing its band gap, and sulfur vacancies in MoS 2 , which enhance the active sites for hydrogen adsorption. Due to the band gap reduction of hydrogenated TiO 2 and the band gap enhancement of the MoS 2 QDs, the energy states are rearranged to create a reverse movement of electrons and holes facilitated the charge transfer process which enhance life-time of photo-generated charges. The photocatalyst showed stable, efficient and exceptionally high noble metal free sunlight-induced hydrogen production with a maximum rate of 3.1 mmol g -1 h -1 . The developed synthetic strategy also provides flexibility towards the shape of the MoS 2 , e.g. QDs/single or few layers, on TiO 2 and offers the opportunity to design novel visible light active photocatalysts for different applications.

Wave propagation and power flow in an acoustic metamaterial plate with lateral local resonance attachment

NASA Astrophysics Data System (ADS)

Wang, Ting; Sheng, Meiping; Ding, Xiaodong; Yan, Xiaowei

2018-03-01

This paper presents analysis on wave propagation and power flow in an acoustic metamaterial plate with lateral local resonance. The metamaterial is designed to have lateral local resonance systems attached to a homogeneous plate. Relevant theoretical analysis, numerical modelling and application prospect are presented. Results show that the metamaterial has two complete band gaps for flexural wave absorption and vibration attenuation. Damping can smooth and lower the metamaterial’s frequency responses in high frequency ranges at the expense of the band gap effect, and as an important factor to calculate the power flow is thoroughly investigated. Moreover, the effective mass density becomes negative and unbounded at specific frequencies. Simultaneously, power flow within band gaps are dramatically blocked from the power flow contour and power flow maps. Results from finite element modelling and power flow analysis reveal the working mechanism of the flexural wave attenuation and power flow blocked within the band gaps, where part of the flexural vibration is absorbed by the vertical resonator and the rest is transformed through four-link-mechanisms to the lateral resonators that oscillate and generate inertial forces indirectly to counterbalance the shear forces induced by the vibrational plate. The power flow is stored in the vertical and lateral local resonance, as well as in the connected plate.

Stabilization of Fermi level via electronic excitation in Sn doped CdO thin films

NASA Astrophysics Data System (ADS)

Das, Arkaprava; Singh, Fouran

2018-04-01

Pure and Sn doped CdO sol-gel derived thin films were deposited on corning glass substrate and further irradiated by swift heavy ion (SHI) (Ag and O) with fluence upto 3×1013 ions/cm2. The observed tensile stress from X-ray diffraction pattern at higher fluence for Ag ions can be corroborated to the imbrications of cylindrical tracks due to multiple impacts. The anomalous band gap enhancement after irradiation may be attributed to the consolidated effect of Burstein-Moss shift (BMS) and impurity induced virtual gap states (ViGs). At higher excitation density as Fermi stabilization level (EFS) tends to coincide with charge neutrality level (CNL), band gap enhancement saturates as further creation of additional defects inside the lattice becomes unsustainable. Raman spectroscopy divulges an intensity enhancement of 478 cm-1 LO phonon mode with Sn doping and irradiation induces further asymmetric peak broadening due to damage and disordering inside the lattice. However for 3% Sn doped thin film irradiated with Ag ions having 3×1013 fluence shows a drastic change in structural properties and reduction in band gap which might be attributed to the generation of localized energy levels between conduction and valance band due to high density of defects.

Relating the defect band gap and the density functional band gap

NASA Astrophysics Data System (ADS)

Schultz, Peter; Edwards, Arthur

2014-03-01

Density functional theory (DFT) is an important tool to probe the physics of materials. The Kohn-Sham (KS) gap in DFT is typically (much) smaller than the observed band gap for materials in nature, the infamous ``band gap problem.'' Accurate prediction of defect energy levels is often claimed to be a casualty--the band gap defines the energy scale for defect levels. By applying rigorous control of boundary conditions in size-converged supercell calculations, however, we compute defect levels in Si and GaAs with accuracies of ~0.1 eV, across the full gap, unhampered by a band gap problem. Using GaAs as a theoretical laboratory, we show that the defect band gap--the span of computed defect levels--is insensitive to variations in the KS gap (with functional and pseudopotential), these KS gaps ranging from 0.1 to 1.1 eV. The defect gap matches the experimental 1.52 eV gap. The computed defect gaps for several other III-V, II-VI, I-VII, and other compounds also agree with the experimental gap, and show no correlation with the KS gap. Where, then, is the band gap problem? This talk presents these results, discusses why the defect gap and the KS gap are distinct, implying that current understanding of what the ``band gap problem'' means--and how to ``fix'' it--need to be rethought. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's NNSA under contract DE-AC04-94AL85000.

Increased visible-light photocatalytic activity of TiO2 via band gap manipulation

NASA Astrophysics Data System (ADS)

Pennington, Ashley Marie

Hydrogen gas is a clean burning fuel that has potential applications in stationary and mobile power generation and energy storage, but is commercially produced from non-renewable fossil natural gas. Using renewable biomass as the hydrocarbon feed instead could provide sustainable and carbon-neutral hydrogen. We focus on photocatalytic oxidation and reforming of methanol over modified titanium dioxide (TiO2) nanoparticles to produce hydrogen gas. Methanol is used as a model for biomass sugars. By using a photocatalyst, we aim to circumvent the high energy cost of carrying out endothermic reactions at commercial scale. TiO2 is a semiconductor metal oxide of particular interest in photocatalysis due to its photoactivity under ultraviolet illumination and its stability under catalytic reaction conditions. However, TiO2 primarily absorbs ultraviolet light, with little absorption of visible light. While an effective band gap for absorbance of photons from visible light is 1.7 eV, TiO2 polymorphs rutile and anatase, have band gaps of 3.03 eV and 3.20 eV respectively, which indicate ultraviolet light. As most of incident solar radiation is visible light, we hypothesize that decreasing the band gap of TiO2 will increase the efficiency of TiO2 as a visible-light active photocatalyst. We propose to modify the band gap of TiO2 by manipulating the catalyst structure and composition via metal nanoparticle deposition and heteroatom doping in order to more efficiently utilize solar radiation. Of the metal-modified Degussa P25 TiO2 samples (P25), the copper and nickel modified samples, 1%Cu/P25 and 1%Ni/P25 yielded the lowest band gap of 3.05 eV each. A difference of 0.22 eV from the unmodified P25. Under visible light illumination 1%Ni/P25 and 1%Pt/P25 had the highest conversion of methanol of 9.9% and 9.6%, respectively.

Two-dimensional n -InSe/p -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance

NASA Astrophysics Data System (ADS)

Xia, Cong-xin; Du, Juan; Huang, Xiao-wei; Xiao, Wen-bo; Xiong, Wen-qi; Wang, Tian-xing; Wei, Zhong-ming; Jia, Yu; Shi, Jun-jie; Li, Jing-bo

2018-03-01

Recently, constructing van der Waals (vdW) heterojunctions by stacking different two-dimensional (2D) materials has been considered to be effective strategy to obtain the desired properties. Here, through first-principles calculations, we find theoretically that the 2D n -InSe/p -GeSe(SnS) vdW heterojunctions are the direct-band-gap semiconductor with typical type-II band alignment, facilitating the effective separation of photogenerated electron and hole pairs. Moreover, they possess the high optical absorption strength (˜105 ), broad spectrum width, and excellent carrier mobility (˜103c m2V-1s-1 ). Interestingly, under the influences of the interlayer coupling and external electric field, the characteristics of type-II band alignment is robust, while the band-gap values and band offset are tunable. These results indicate that 2D n -InSe/p -GeSe(SnS) heterojunctions possess excellent optoelectronic and transport properties, and thus can become good candidates for next-generation optoelectronic nanodevices.

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.

Nanostructured N-doped orthorhombic Nb2O5 as an efficient stable photocatalyst for hydrogen generation under visible light.

PubMed

Kulkarni, Aniruddha K; Praveen, C S; Sethi, Yogesh A; Panmand, Rajendra P; Arbuj, Sudhir S; Naik, Sonali D; Ghule, Anil V; Kale, Bharat B

2017-11-07

The synthesis of orthorhombic nitrogen-doped niobium oxide (Nb 2 O 5-x N x ) nanostructures was performed and a photocatalytic study carried out in their use in the conversion of toxic H 2 S and water into hydrogen under UV-Visible light. Nanostructured orthorhombic Nb 2 O 5-x N x was synthesized by a simple solid-state combustion reaction (SSCR). The nanostructural features of Nb 2 O 5-x N x were examined by FESEM and HRTEM, which showed they had a porous chain-like structure, with chains interlocked with each other and with nanoparticles sized less than 10 nm. Diffuse reflectance spectra depicted their extended absorbance in the visible region with a band gap of 2.4 eV. The substitution of nitrogen in place of oxygen atoms as well as Nb-N bond formation were confirmed by X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. A computational study (DFT) of Nb 2 O 5-x N x was also performed for investigation and conformation of the crystal and electronic structure. N-Substitution clearly showed a narrowing of the band gap due to N 2p bands cascading above the O 2p band. Considering the band gap in the visible region, Nb 2 O 5-x N x exhibited enhanced photocatalytic activity toward hydrogen evolution (3010 μmol h -1 g -1 ) for water splitting and (9358 μmol h -1 g -1 ) for H 2 S splitting under visible light. The enhanced photocatalytic activity of Nb 2 O 5-x N x was attributed to its extended absorbance in the visible region due to its electronic structure being modified upon doping, which in turn generates more electron-hole pairs, which are responsible for higher H 2 generation. More significantly, the mesoporous nanostructure accelerated the supression of electron and hole recombination, which also contributed to the enhancement of its activity.

Auger electron spectroscopy, secondary ion mass spectroscopy and optical characterization of a-C-H and BN films

NASA Technical Reports Server (NTRS)

Pouch, J. J.; Alterovitz, S. A.; Warner, J. D.

1986-01-01

The amorphous dielectrics a-C:H and BN were deposited on III-V semiconductors. Optical band gaps as high as 3 eV were measured for a-C:H generated by C4H10 plasmas; a comparison was made with bad gaps obtained from films prepared by CH4 glow discharges. The ion beam deposited BN films exhibited amorphous behavior with band gaps on the order of 5 eV. Film compositions were studied by Auger electron spectroscopy (AES), x-ray photoelectron spectroscopy (XPS) and secondary ion mass spectrometry (SIMS). The optical properties were characterized by ellipsometry, UV/VIS absorption, and IR reflection and transmission. Etching rates of a-C:H subjected to O2 dicharges were determined.

Intermediate band solar cell with extreme broadband spectrum quantum efficiency.

PubMed

Datas, A; López, E; Ramiro, I; Antolín, E; Martí, A; Luque, A; Tamaki, R; Shoji, Y; Sogabe, T; Okada, Y

2015-04-17

We report, for the first time, about an intermediate band solar cell implemented with InAs/AlGaAs quantum dots whose photoresponse expands from 250 to ∼6000  nm. To our knowledge, this is the broadest quantum efficiency reported to date for a solar cell and demonstrates that the intermediate band solar cell is capable of producing photocurrent when illuminated with photons whose energy equals the energy of the lowest band gap. We show experimental evidence indicating that this result is in agreement with the theory of the intermediate band solar cell, according to which the generation recombination between the intermediate band and the valence band makes this photocurrent detectable.

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.

Band gap depiction of quaternary FeMnTiAl alloy using Hubbard (U) potential

NASA Astrophysics Data System (ADS)

Bhat, Tahir Mohiuddin; Yousuf, Saleem; Khandy, Shakeel Ahmad; Gupta, Dinesh C.

2018-05-01

We have employed self-consistent ab-initio calculations to investigate new quaternary alloy FeMnTiAl by applying Hubbard potential (U). The alloy is found to be stable in ferromagnetic phase with cubic structure. The alloy shows half-metallic (HM) ferromagnet character. The values of minority band gap FeMnTiAl are found to be 0.33 eV respectively. Electronic charge density reveals that both types of bonds covalent as well as ionic are present in the alloy. Thus the new quaternary alloy can be proved as vital contender for spin valves and spin generator devices.

Optical isolation based on space-time engineered asymmetric photonic band gaps

NASA Astrophysics Data System (ADS)

Chamanara, Nima; Taravati, Sajjad; Deck-Léger, Zoé-Lise; Caloz, Christophe

2017-10-01

Nonreciprocal electromagnetic devices play a crucial role in modern microwave and optical technologies. Conventional methods for realizing such systems are incompatible with integrated circuits. With recent advances in integrated photonics, the need for efficient on-chip magnetless nonreciprocal devices has become more pressing than ever. This paper leverages space-time engineered asymmetric photonic band gaps to generate optical isolation. It shows that a properly designed space-time modulated slab is highly reflective/transparent for opposite directions of propagation. The corresponding design is magnetless, accommodates low modulation frequencies, and can achieve very high isolation levels. An experimental proof of concept at microwave frequencies is provided.

Bandwidth Extension of an S-band, Fundamental-Mode Eight-Beam Klystron

DTIC Science & Technology

2006-04-01

Extension of an S - band , Fundamental-Mode Eight-Beam Klystron Khanh T. Nguyen Beam-Wave Research, Inc. Bethesda, MD 20814 Dean E. Pershing ATK Mission...of a five-cavity, approximately 18 cm downstream from the center of the broadband, high - power multiple-beam klystron (MBK) first gap - the logical...the circuit generates >550 kW across the band with a peak power of more than 600 kW at -3.27 Keywords: Multiple-beam klystron ; MBK; bandwidth GHz. The 1

AC-driven bilayer graphene: quasienergy spectrum of electrons and generation of soliton-like electromagnetic pulse

NASA Astrophysics Data System (ADS)

Kukhar, Egor I.

2018-01-01

Quasienergy spectrum of electrons in biased bigraphene subjected to the linear polarized high-frequency electromagnetic radiation has been derived. Quasienergy bands of ac-driven bigraphene have been investigated. Dynamical appearing of the saddle points in band structure of biased bigraphene and energy gap modification have been predicted. Electromagnetic field equation has been written using obtained quasienergy spectrum. The solution corresponding to the soliton-like electromagnetic wave has been obtained. The conditions of soliton-like wave generation in ac-driven bigraphene have been discussed.

Dark gap solitons in exciton-polariton condensates in a periodic potential.

PubMed

Cheng, Szu-Cheng; Chen, Ting-Wei

2018-03-01

We show that dark spatial gap solitons can occur inside the band gap of an exciton-polariton condensate (EPC) in a one-dimensional periodic potential. The energy dispersions of an EPC loaded into a periodic potential show a band-gap structure. Using the effective-mass model of the complex Gross-Pitaevskii equation with pump and dissipation in an EPC in a periodic potential, dark gap solitons are demonstrated near the minimum energy points of the band center and band edge of the first and second bands, respectively. The excitation energies of dark gap solitons are below these minimum points and fall into the band gap. The spatial width of a dark gap soliton becomes smaller as the pump power is increased.

Dark gap solitons in exciton-polariton condensates in a periodic potential

NASA Astrophysics Data System (ADS)

Cheng, Szu-Cheng; Chen, Ting-Wei

2018-03-01

We show that dark spatial gap solitons can occur inside the band gap of an exciton-polariton condensate (EPC) in a one-dimensional periodic potential. The energy dispersions of an EPC loaded into a periodic potential show a band-gap structure. Using the effective-mass model of the complex Gross-Pitaevskii equation with pump and dissipation in an EPC in a periodic potential, dark gap solitons are demonstrated near the minimum energy points of the band center and band edge of the first and second bands, respectively. The excitation energies of dark gap solitons are below these minimum points and fall into the band gap. The spatial width of a dark gap soliton becomes smaller as the pump power is increased.

Improvement of band gap profile in Cu(InGa)Se{sub 2} solar cells through rapid thermal annealing

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

Chen, D.S.; College of Mathematics and Physics, Shanghai University of Electric Power, Shanghai, 200090; Yang, J.

Highlights: • Proper RTA treatment can effectively optimize band gap profile to more expected level. • Inter-diffusion of atoms account for the improvement of the graded band gap profile. • The variation of the band gap profile created an absolute gain in the efficiency by 1.22%. - Abstract: In the paper, the effect of rapid thermal annealing on non-optimal double-graded band gap profiles was investigated by using X-ray photoelectron spectroscopy and capacitance–voltage measurement techniques. Experimental results revealed that proper rapid thermal annealing treatment can effectively improve band gap profile to more optimal level. The annealing treatment could not only reducemore » the values of front band gap and minimum band gap, but also shift the position of the minimum band gap toward front electrode and enter into space charge region. In addition, the thickness of Cu(InGa)Se{sub 2} thin film decreased by 25 nm after rapid thermal annealing treatment. All of these modifications were attributed to the inter-diffusion of atoms during thermal treatment process. Simultaneously, the variation of the band gap profile created an absolute gain in the efficiency by 1.22%, short-circuit current density by 2.16 mA/cm{sup 2} and filled factor by 3.57%.« less

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.

Second and Third Harmonic Generation in Metal-Based Nanostructures

DTIC Science & Technology

2010-01-01

Prudenzano, D. de Ceglia, N. Akozbek, M.J. Bloemer, P. Ashley, and M. Scalora , "Enhanced transmission and second harmonic generation from...Fazio, C. Sibilia, M. J. Bloemer, and M. Scalora , "Second-harmonic generation from metallodielectric multilayer photonic-band-gap structures", Phys...harmonic generation", Phys. Rev. B 38, 7985 (1988). [50] M. A. Vincenti, D. de Ceglia, M. Buncick, N. Akozbek, M. J. Bloemer, and M. Scalora

Direct Band Gap Wurtzite Gallium Phosphide Nanowires

PubMed Central

2013-01-01

The main challenge for light-emitting diodes is to increase the efficiency in the green part of the spectrum. Gallium phosphide (GaP) with the normal cubic crystal structure has an indirect band gap, which severely limits the green emission efficiency. Band structure calculations have predicted a direct band gap for wurtzite GaP. Here, we report the fabrication of GaP nanowires with pure hexagonal crystal structure and demonstrate the direct nature of the band gap. We observe strong photoluminescence at a wavelength of 594 nm with short lifetime, typical for a direct band gap. Furthermore, by incorporation of aluminum or arsenic in the GaP nanowires, the emitted wavelength is tuned across an important range of the visible light spectrum (555–690 nm). This approach of crystal structure engineering enables new pathways to tailor materials properties enhancing the functionality. PMID:23464761

MoS2-InGaZnO Heterojunction Phototransistors with Broad Spectral Responsivity.

PubMed

Yang, Jaehyun; Kwak, Hyena; Lee, Youngbin; Kang, Yu-Seon; Cho, Mann-Ho; Cho, Jeong Ho; Kim, Yong-Hoon; Jeong, Seong-Jun; Park, Seongjun; Lee, Hoo-Jeong; Kim, Hyoungsub

2016-04-06

We introduce an amorphous indium-gallium-zinc-oxide (a-IGZO) heterostructure phototransistor consisting of solution-based synthetic molybdenum disulfide (few-layered MoS2, with a band gap of ∼1.7 eV) and sputter-deposited a-IGZO (with a band gap of ∼3.0 eV) films as a novel sensing element with a broad spectral responsivity. The MoS2 and a-IGZO films serve as a visible light-absorbing layer and a high mobility channel layer, respectively. Spectroscopic measurements reveal that appropriate band alignment at the heterojunction provides effective transfer of the visible light-induced electrons generated in the few-layered MoS2 film to the underlying a-IGZO channel layer with a high carrier mobility. The photoresponse characteristics of the a-IGZO transistor are extended to cover most of the visible range by forming a heterojunction phototransistor that harnesses a visible light responding MoS2 film with a small band gap prepared through a large-area synthetic route. The MoS2-IGZO heterojunction phototransistors exhibit a photoresponsivity of approximately 1.7 A/W at a wavelength of 520 nm (an optical power of 1 μW) with excellent time-dependent photoresponse dynamics.

Band gap in tubular pillar phononic crystal plate.

PubMed

Shu, Fengfeng; Liu, Yongshun; Wu, Junfeng; Wu, Yihui

2016-09-01

In this paper, a phononic crystal (PC) plate with tubular pillars is presented and investigated. The band structures and mode displacement profiles are calculated by using finite element method. The result shows that a complete band gap opens when the ratio of the pillar height to the plate thickness is about 1.6. However, for classic cylinder pillar structures, a band gap opens when the ratio is equal or greater than 3. A tubular pillar design with a void room in it enhances acoustic multiple scattering and gives rise to the opening of the band gap. In order to verify it, a PC structure with double tubular pillars different in size (one within the other) is introduced and a more than 2times band gap enlargement is observed. Furthermore, the coupling between the resonant mode and the plate mode around the band gap is characterized, as well as the effect of the geometrical parameters on the band gap. The behavior of such structure could be utilized to design a pillar PC with stronger structural stability and to enlarge band gaps. Copyright © 2016 Elsevier B.V. All rights reserved.

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.

Tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge

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

Inaoka, Takeshi, E-mail: inaoka@phys.u-ryukyu.ac.jp; Furukawa, Takuro; Toma, Ryo

By means of a hybrid density-functional method, we investigate the tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge. We consider [001], [111], and [110] uniaxial tensility and (001), (111), and (110) biaxial tensility. Under the condition of no normal stress, we determine both normal compression and internal strain, namely, relative displacement of two atoms in the primitive unit cell, by minimizing the total energy. We identify those strain types which can induce the band-gap transition, and evaluate the critical strain coefficient where the gap transition occurs. Either normal compression or internal strain operatesmore » unfavorably to induce the gap transition, which raises the critical strain coefficient or even blocks the transition. We also examine how each type of tensile strain decreases the band-gap energy, depending on its orientation. Our analysis clearly shows that synergistic operation of strain orientation and band anisotropy has a great influence on the gap transition and the gap energy.« less

Towards band structure and band offset engineering of monolayer Mo(1-x)W(x)S2 via Strain

NASA Astrophysics Data System (ADS)

Kim, Joon-Seok; Ahmad, Rafia; Pandey, Tribhuwan; Rai, Amritesh; Feng, Simin; Yang, Jing; Lin, Zhong; Terrones, Mauricio; Banerjee, Sanjay K.; Singh, Abhishek K.; Akinwande, Deji; Lin, Jung-Fu

2018-01-01

Semiconducting transition metal dichalcogenides (TMDs) demonstrate a wide range of optoelectronic properties due to their diverse elemental compositions, and are promising candidates for next-generation optoelectronics and energy harvesting devices. However, effective band offset engineering is required to implement practical structures with desirable functionalities. Here, we explore the pressure-induced band structure evolution of monolayer WS2 and Mo0.5W0.5S2 using hydrostatic compressive strain applied in a diamond anvil cell (DAC) apparatus and theoretical calculations, in order to study the modulation of band structure and explore the possibility of band alignment engineering through different compositions. Higher W composition in Mo(1-x)W(x)S2 contributes to a greater pressure-sensitivity of direct band gap opening, with a maximum value of 54 meV GPa-1 in WS2. Interestingly, while the conduction band minima (CBMs) remains largely unchanged after the rapid gap increase, valence band maxima (VBMs) significantly rise above the initial values. It is suggested that the pressure- and composition-engineering could introduce a wide variety of band alignments including type I, type II, and type III heterojunctions, and allow to construct precise structures with desirable functionalities. No structural transition is observed during the pressure experiments, implying the pressure could provide selective modulation of band offset.

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.

Tuning the Energy Gap of SiCH3 Nanomaterials Under Elastic Strain

NASA Astrophysics Data System (ADS)

Ma, Shengqian; Li, Feng; Geng, Jiguo; Zhu, Mei; Li, Suyan; Han, Juguang

2018-05-01

SiCH3 nanomaterials have been studied using the density functional theory. When the nanosheets and nanoribbons (armchair and zigzag) are introduced, their energy gap is modulated under elastic strain and width. The results show that the band gap of SiCH3 nanomaterials can be easily tuned using elastic strains and widths. Surprisingly, the band gap can be modulated along two directions, namely, compressing and stretching. The band gap decreases when increasing stretching strain or decreasing compressing strain. In addition, the band gap decreases when increasing the nanoribbon width. For energy gap engineering, the band gap can be tuned by strains and widths. Therefore, the SiCH3 nanomaterials play important roles in potential applications for strain sensors, electronics, and optical electronics.

Effects of electric and magnetic fields on the electronic properties of zigzag carbon and boron nitride nanotubes

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh; Ahmadi, Eghbal

2012-04-01

We have investigated the electronic properties of zigzag CNTs and BNNTs under the external transverse electric field and axial magnetic field, using tight binding approximation. It was found that after switching on the electric and magnetic fields, the band modification such as distortion of the degeneracy, change in energy dispersion, subband spacing and band gap size reduction occurs. The band gap of zigzag BNNTs decreases linearly with increasing the electric field strength but the band gap variation for CNTs increases first and later decreases (Metallic) or first hold constant and then decreases (semiconductor). For type (II) CNTs, at a weak magnetic field, by increasing the electric field strength, the band gap remains constant first and then decreases and in a stronger magnetic field the band gap reduction becomes parabolic. For type (III) CNTs, in any magnetic field, the band gap increases slowly until reaches a maximum value and then decreases linearly. Unlike to CNTs, the magnetic field has less effects on the BNNTs band gap variation.

Stacking orders induced direct band gap in bilayer MoSe2-WSe2 lateral heterostructures.

PubMed

Hu, Xiaohui; Kou, Liangzhi; Sun, Litao

2016-08-16

The direct band gap of monolayer semiconducting transition-metal dichalcogenides (STMDs) enables a host of new optical and electrical properties. However, bilayer STMDs are indirect band gap semiconductors, which limits its applicability for high-efficiency optoelectronic devices. Here, we report that the direct band gap can be achieved in bilayer MoSe2-WSe2 lateral heterostructures by alternating stacking orders. Specifically, when Se atoms from opposite layers are stacked directly on top of each other, AA and A'B stacked heterostructures show weaker interlayer coupling, larger interlayer distance and direct band gap. Whereas, when Se atoms from opposite layers are staggered, AA', AB and AB' stacked heterostructures exhibit stronger interlayer coupling, shorter interlayer distance and indirect band gap. Thus, the direct/indirect band gap can be controllable in bilayer MoSe2-WSe2 lateral heterostructures. In addition, the calculated sliding barriers indicate that the stacking orders of bilayer MoSe2-WSe2 lateral heterostructures can be easily formed by sliding one layer with respect to the other. The novel direct band gap in bilayer MoSe2-WSe2 lateral heterostructures provides possible application for high-efficiency optoelectronic devices. The results also show that the stacking order is an effective strategy to induce and tune the band gap of layered STMDs.

Accessing quadratic nonlinearities of metals through metallodielectric photonic-band-gap structures.

PubMed

D'Aguanno, Giuseppe; Mattiucci, Nadia; Bloemer, Mark J; Scalora, Michael

2006-09-01

We study second harmonic generation in a metallodielectric photonic-band-gap structure made of alternating layers of silver and a generic, dispersive, linear, dielectric material. We find that under ideal conditions the conversion efficiency can be more than two orders of magnitude greater than the maximum conversion efficiency achievable in a single layer of silver. We interpret this enhancement in terms of the simultaneous availability of phase matching conditions over the structure and good field penetration into the metal layers. We also give a realistic example of a nine-period, Si3/N4Ag stack, where the backward conversion efficiency is enhanced by a factor of 50 compared to a single layer of silver.

Band Gap Engineering of Titania Systems Purposed for Photocatalytic Activity

NASA Astrophysics Data System (ADS)

Thurston, Cameron

Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium Dioxide (TiO2 ) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (TiO2 ) has been found to exhibit a band gap nearing 3.2 eV. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-N, Nb-N, V-N, Cr-N, Mo-N, and W-N substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems.

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

Penta-graphene: A new carbon allotrope

DOE PAGES

Zhang, Shunhong; Zhou, Jian; Wang, Qian; ...

2015-02-02

A 2D metastable carbon allotrope, penta-graphene, composed entirely of carbon pentagons and resembling the Cairo pentagonal tiling, is proposed in this paper. State-of-the-art theoretical calculations confirm that the new carbon polymorph is not only dynamically and mechanically stable, but also can withstand temperatures as high as 1000 K. Due to its unique atomic configuration, penta-graphene has an unusual negative Poisson’s ratio and ultrahigh ideal strength that can even outperform graphene. Furthermore, unlike graphene that needs to be functionalized for opening a band gap, penta-graphene possesses an intrinsic quasi-direct band gap as large as 3.25 eV, close to that of ZnOmore » and GaN. Equally important, penta-graphene can be exfoliated from T12-carbon. When rolled up, it can form pentagon-based nanotubes which are semiconducting, regardless of their chirality. When stacked in different patterns, stable 3D twin structures of T12-carbon are generated with band gaps even larger than that of T12-carbon. Finally, the versatility of penta-graphene and its derivatives are expected to have broad applications in nanoelectronics and nanomechanics.« less

Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors

NASA Astrophysics Data System (ADS)

Dey, Anup; Maiti, Biswajit; Chanda Sarkar, Debasree

2014-04-01

A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k→) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg1-xCdxTe, and In1-xGaxAsyP1-y lattice matched to InP, as example of III-V compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors.

Tunable and sizable band gap in silicene by surface adsorption

PubMed Central

Quhe, Ruge; Fei, Ruixiang; Liu, Qihang; Zheng, Jiaxin; Li, Hong; Xu, Chengyong; Ni, Zeyuan; Wang, Yangyang; Yu, Dapeng; Gao, Zhengxiang; Lu, Jing

2012-01-01

Opening a sizable band gap without degrading its high carrier mobility is as vital for silicene as for graphene to its application as a high-performance field effect transistor (FET). Our density functional theory calculations predict that a band gap is opened in silicene by single-side adsorption of alkali atom as a result of sublattice or bond symmetry breaking. The band gap size is controllable by changing the adsorption coverage, with an impressive maximum band gap up to 0.50 eV. The ab initio quantum transport simulation of a bottom-gated FET based on a sodium-covered silicene reveals a transport gap, which is consistent with the band gap, and the resulting on/off current ratio is up to 108. Therefore, a way is paved for silicene as the channel of a high-performance FET. PMID:23152944

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

Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures

PubMed Central

Warmuth, Franziska; Körner, Carolin

2015-01-01

The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented. PMID:28793713

Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures.

PubMed

Warmuth, Franziska; Körner, Carolin

2015-12-02

The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented.

Electronic transport in Thue-Morse gapped graphene superlattice under applied bias

NASA Astrophysics Data System (ADS)

Wang, Mingjing; Zhang, Hongmei; Liu, De

2018-04-01

We investigate theoretically the electronic transport properties of Thue-Morse gapped graphene superlattice under an applied electric field. The results indicate that the combined effect of the band gap and the applied bias breaks the angular symmetry of the transmission coefficient. The zero-averaged wave-number gap can be greatly modulated by the band gap and the applied bias, but its position is robust against change of the band gap. Moreover, the conductance and the Fano factor are strongly dependent not only on the Fermi energy but also on the band gap and the applied bias. In the vicinity of the new Dirac point, the minimum value of the conductance obviously decreases and the Fano factor gradually forms a Poissonian value plateau with increasing of the band gap.

Photonic band gap spectra in Octonacci metamaterial quasicrystals

NASA Astrophysics Data System (ADS)

Brandão, E. R.; Vasconcelos, M. S.; Albuquerque, E. L.; Fulco, U. L.

2017-02-01

In this work we study theoretically the photonic band gap spectra for a one-dimensional quasicrystal made up of SiO2 (layer A) and a metamaterial (layer B) organized following the Octonacci sequence, where its nth-stage Sn is given by the inflation rule Sn =Sn - 1Sn - 2Sn - 1 for n ≥ 3 , with initial conditions S1 = A and S2 = B . The metamaterial is characterized by a frequency dependent electric permittivity ε(ω) and magnetic permeability μ(ω) . The polariton dispersion relation is obtained analytically by employing a theoretical calculation based on a transfer-matrix approach. A quantitative analysis of the spectra is then discussed, stressing the distribution of the allowed photonic band widths for high generations of the Octonacci structure, which depict a self-similar scaling property behavior, with a power law depending on the common in-plane wavevector kx .

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

NASA Astrophysics Data System (ADS)

Shi, Lei; Rohringer, Philip; Wanko, Marius; Rubio, Angel; Waßerroth, Sören; Reich, Stephanie; Cambré, Sofie; Wenseleers, Wim; Ayala, Paola; Pichler, Thomas

2017-12-01

Ultralong linear carbon chains of more than 6000 carbon atoms have recently been synthesized within double-walled carbon nanotubes (DWCNTs), and they show a promising route to one-atom-wide semiconductors with a direct band gap. Theoretical studies predicted that this band gap can be tuned by the length of the chains, the end groups, and their interactions with the environment. However, different density functionals lead to very different values of the band gap of infinitely long carbyne. In this work, we applied resonant Raman excitation spectroscopy with more than 50 laser wavelengths to determine the band gap of long carbon chains encapsulated inside DWCNTs. The experimentally determined band gaps ranging from 2.253 to 1.848 eV follow a linear relation with Raman frequency. This lower bound is the smallest band gap of linear carbon chains observed so far. The comparison with experimental data obtained for short chains in gas phase or in solution demonstrates the effect of the DWCNT encapsulation, leading to an essential downshift of the band gap. This is explained by the interaction between the carbon chain and the host tube, which greatly modifies the chain's bond-length alternation.

First Principles Study of Electronic Band Structure and Structural Stability of Al2C Monolayer and Nanotubes

NASA Astrophysics Data System (ADS)

Pramchu, S.; Jaroenjittichai, A. P.; Laosiritaworn, Y.

2017-09-01

We used density functional theory (DFT) based on generalized gradient approximation (GGA) and hybrid functional (HSE06) to investigate band gap and structural stability of Al2C monolayer and nanotubes. From the results, both GGA and HSE06 band gaps of Al2C monolayer agree well with previously reported data. For the Al2C nanotubes, we found that their band gaps are more sensitive to the size and the chirality than that of the widely studied SiC2 nanotubes, indicating the Al2C nanotubes may have higher band gap tuning capabilities (with varying diameter size and chirality) compared with those of SiC2 nanotubes. We have also discovered a desirable direct band gap in the case of (n,0) nanotubes, although Al2C monolayer band gap is indirect. The calculated strain energy reveals that (n,0) nanotubes constructed by wrapping up Al2C monolayer consume less energy than (0,n) nanotubes. Thus, (n,0) nanotubes is easier to synthesize than (0,n) nanotubes. This discovery of direct band gap in (n,0) Al2C nanotubes and their adjustable band gap suggests them as promising sensitizer for enhancing power conversion efficiency of excitonic solar cells.

High Current Density Cathodes for Future Vacuum Electronics Applications

DTIC Science & Technology

2008-05-30

Tube - device for generating high levels of RF power DARPA Defense Advanced Research Agency PBG Photonic band gap W- Band 75-111 GHz dB Decibels GHz...Extended interaction klystron 1. Introduction All RF vacuum electron sources require a high quality electron beam for efficient operation. Research on...with long life. Pres- ently, only thermionic dispenser cathodes are practical for high power RF sources. Typical thermi- onic cathodes consists of a

Engineering the Band Gap States of the Rutile TiO2 (110) Surface by Modulating the Active Heteroatom.

PubMed

Yu, Yaoguang; Yang, Xu; Zhao, Yanling; Zhang, Xiangbin; An, Liang; Huang, Miaoyan; Chen, Gang; Zhang, Ruiqin

2018-04-19

Introducing band gap states to TiO 2 photocatalysts is an efficient strategy for expanding the range of accessible energy available in the solar spectrum. However, few approaches are able to introduce band gap states and improve photocatalytic performance simultaneously. Introducing band gap states by creating surface disorder can incapacitate reactivity where unambiguous adsorption sites are a prerequisite. An alternative method for introduction of band gap states is demonstrated in which selected heteroatoms are implanted at preferred surface sites. Theoretical prediction and experimental verification reveal that the implanted heteroatoms not only introduce band gap states without creating surface disorder, but also function as active sites for the Cr VI reduction reaction. This promising approach may be applicable to the surfaces of other solar harvesting materials where engineered band gap states could be used to tune photophysical and -catalytic properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The properties of optimal two-dimensional phononic crystals with different material contrasts

NASA Astrophysics Data System (ADS)

Liu, Zong-Fa; Wu, Bin; He, Cun-Fu

2016-09-01

By modifying the spatial distribution of constituent material phases, phononic crystals (PnCs) can be designed to exhibit band gaps within which sound and vibration cannot propagate. In this paper, the developed topology optimization method (TOM), based on genetic algorithms (GAs) and the finite element method (FEM), is proposed to design two-dimensional (2D) solid PnC structures composed of two contrasting elastic materials. The PnCs have the lowest order band gap that is the third band gap for the coupled mode, the first band gap for the shear mode or the XY 34 Z band gap for the mixed mode. Moreover, the effects of the ratios of contrasting material properties on the optimal layout of unit cells and the corresponding phononic band gaps (PBGs) are investigated. The results indicate that the topology of the optimal PnCs and corresponding band gaps varies with the change of material contrasts. The law can be used for the rapid design of desired PnC structures.

Effect of interfacial lattice mismatch on bulk carrier concentration and band gap of InN

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

Kuyyalil, Jithesh; Tangi, Malleswararao; Shivaprasad, S. M.

The issue of ambiguous values of the band gap (0.6 to 2 eV) of InN thin film in literature has been addressed by a careful experiment. We have grown wurtzite InN films by PA-MBE simultaneously on differently modified c-plane sapphire substrates and characterized by complementary structural and chemical probes. Our studies discount Mie resonances caused by metallic In segregation at grain boundaries as the reason for low band gap values ( Almost-Equal-To 0.6 eV) and also the formation of Indium oxides and oxynitrides as the cause for high band gap value ( Almost-Equal-To 2.0 eV). It is observed that polycrystallinitymore » arising from azimuthal miss-orientation of c-oriented wurtzite InN crystals increases the carrier concentration and the band gap values. We have reviewed the band gap, carrier concentration, and effective mass of InN in literature and our own measurements, which show that the Moss-Burstein relation with a non-parabolic conduction band accounts for the observed variation of band gap with carrier concentration.« less

Resolution of the Band Gap Prediction Problem for Materials Design

DOE PAGES

Crowley, Jason M.; Tahir-Kheli, Jamil; Goddard, William A.

2016-03-04

An important property with any new material is the band gap. Standard density functional theory methods grossly underestimate band gaps. This is known as the band gap problem. Here in this paper, we show that the hybrid B3PW91 density functional returns band gaps with a mean absolute deviation (MAD) from experiment of 0.22 eV over 64 insulators with gaps spanning a factor of 500 from 0.014 to 7 eV. The MAD is 0.28 eV over 70 compounds with gaps up to 14.2 eV, with a mean error of -0.03 eV. To benchmark the quality of the hybrid method, we comparedmore » the hybrid method to the rigorous GW many-body perturbation theory method. Surprisingly, the MAD for B3PW91 is about 1.5 times smaller than the MAD for GW. Furthermore, B3PW91 is 3-4 orders of magnitude faster computationally. Hence, B3PW91 is a practical tool for predicting band gaps of materials before they are synthesized and represents a solution to the band gap prediction problem.« less

Bi-directional evolutionary optimization for photonic band gap structures

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

Meng, Fei; School of Civil Engineering, Central South University, Changsha 410075; Huang, Xiaodong, E-mail: huang.xiaodong@rmit.edu.au

2015-12-01

Toward an efficient and easy-implement optimization for photonic band gap structures, this paper extends the bi-directional evolutionary structural optimization (BESO) method for maximizing photonic band gaps. Photonic crystals are assumed to be periodically composed of two dielectric materials with the different permittivity. Based on the finite element analysis and sensitivity analysis, BESO starts from a simple initial design without any band gap and gradually re-distributes dielectric materials within the unit cell so that the resulting photonic crystal possesses a maximum band gap between two specified adjacent bands. Numerical examples demonstrated the proposed optimization algorithm can successfully obtain the band gapsmore » from the first to the tenth band for both transverse magnetic and electric polarizations. Some optimized photonic crystals exhibit novel patterns markedly different from traditional designs of photonic crystals.« less

Tunable terahertz reflection spectrum based on band gaps of GaP materials excited by ultrasonic

NASA Astrophysics Data System (ADS)

Cui, H.; Zhang, X. B.; Wang, X. F.; Wang, G. Q.

2018-02-01

Tunable terahertz (THz) reflection spectrum, ranged from 0.2 to 8 THz, in band gaps of gallium phosphide (GaP) materials excited by ultrasonic is investigated in the present paper, in which tunable ultrasonic and terahertz wave collinear transmission in the same direction is postulated. Numerical simulation results show that, under the acousto-optic interaction, band gaps of transverse optical phonon polariton dispersion curves are turned on, this leads to a dis-propagation of polariton in GaP bulk. On the other side, GaP material has less absorption to THz wave according to experimental studies, as indicates that THz wave could be reflected by the band gaps spontaneously. The band gaps width and acousto-optic coupling strength are proportional with ultrasonic frequency and its intensity in ultrasonic frequency range of 0-250 MHz, in which low-frequency branch of transverse optical phonon polariton dispersion curves demonstrate periodicity and folding as well as. With the increase of ultrasonic frequency, frequency of band gap is blue-shifted, and total reflectivity decreased with -1-order and -2-order reflectivity decrease. The band gaps converge to the restrahlen band infinitely with frequency of ultrasonic exceeding over 250 MHz, total reflectivity of which is attenuated. As is show above, reflection of THz wave can be accommodated by regulating the frequency and its intensity of ultrasonic frequency. Relevant technology may be available in tunable THz frequency selection and filtering.

Understanding of sub-band gap absorption of femtosecond-laser sulfur hyperdoped silicon using synchrotron-based techniques

PubMed Central

Limaye, Mukta V.; Chen, S. C.; Lee, C. Y.; Chen, L. Y.; Singh, Shashi B.; Shao, Y. C.; Wang, Y. F.; Hsieh, S. H.; Hsueh, H. C.; Chiou, J. W.; Chen, C. H.; Jang, L. Y.; Cheng, C. L.; Pong, W. F.; Hu, Y. F.

2015-01-01

The correlation between sub-band gap absorption and the chemical states and electronic and atomic structures of S-hyperdoped Si have been extensively studied, using synchrotron-based x-ray photoelectron spectroscopy (XPS), x-ray absorption near-edge spectroscopy (XANES), extended x-ray absorption fine structure (EXAFS), valence-band photoemission spectroscopy (VB-PES) and first-principles calculation. S 2p XPS spectra reveal that the S-hyperdoped Si with the greatest (~87%) sub-band gap absorption contains the highest concentration of S2− (monosulfide) species. Annealing S-hyperdoped Si reduces the sub-band gap absorptance and the concentration of S2− species, but significantly increases the concentration of larger S clusters [polysulfides (Sn2−, n > 2)]. The Si K-edge XANES spectra show that S hyperdoping in Si increases (decreased) the occupied (unoccupied) electronic density of states at/above the conduction-band-minimum. VB-PES spectra evidently reveal that the S-dopants not only form an impurity band deep within the band gap, giving rise to the sub-band gap absorption, but also cause the insulator-to-metal transition in S-hyperdoped Si samples. Based on the experimental results and the calculations by density functional theory, the chemical state of the S species and the formation of the S-dopant states in the band gap of Si are critical in determining the sub-band gap absorptance of hyperdoped Si samples. PMID:26098075

Multi-junction, monolithic solar cell using low-band-gap materials lattice matched to GaAs or Ge

DOEpatents

Olson, Jerry M.; Kurtz, Sarah R.; Friedman, Daniel J.

2001-01-01

A multi-junction, monolithic, photovoltaic solar cell device is provided for converting solar radiation to photocurrent and photovoltage with improved efficiency. The solar cell device comprises a plurality of semiconductor cells, i.e., active p/n junctions, connected in tandem and deposited on a substrate fabricated from GaAs or Ge. To increase efficiency, each semiconductor cell is fabricated from a crystalline material with a lattice constant substantially equivalent to the lattice constant of the substrate material. Additionally, the semiconductor cells are selected with appropriate band gaps to efficiently create photovoltage from a larger portion of the solar spectrum. In this regard, one semiconductor cell in each embodiment of the solar cell device has a band gap between that of Ge and GaAs. To achieve desired band gaps and lattice constants, the semiconductor cells may be fabricated from a number of materials including Ge, GaInP, GaAs, GaInAsP, GaInAsN, GaAsGe, BGaInAs, (GaAs)Ge, CuInSSe, CuAsSSe, and GaInAsNP. To further increase efficiency, the thickness of each semiconductor cell is controlled to match the photocurrent generated in each cell. To facilitate photocurrent flow, a plurality of tunnel junctions of low-resistivity material are included between each adjacent semiconductor cell. The conductivity or direction of photocurrent in the solar cell device may be selected by controlling the specific p-type or n-type characteristics for each active junction.

Careers and people

NASA Astrophysics Data System (ADS)

2016-07-01

Medical physicist Alla Reznik's work on next-generation positron emission tomography (PET) devices - which recently won her a Leadership Award from the Ontario Research and Innovation Optical Network (ORION) - developed out of more than a decade of research into the fundamental properties of wide band-gap semiconductors.

Omnidirectional photonic band gap enlarged by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure

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

Zhang Haifeng; Nanjing Artillery Academy, Nanjing 211132; Liu Shaobin

2012-11-15

In this paper, an omnidirectional photonic band gap realized by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure, which is composed of homogeneous unmagnetized plasma and two kinds of isotropic dielectric, is theoretically studied by the transfer matrix method. It has been shown that such an omnidirectional photonic band gap originates from Bragg gap in contrast to zero-n gap or single negative (negative permittivity or negative permeability) gap, and it is insensitive to the incidence angle and the polarization of electromagnetic wave. From the numerical results, the frequency range and central frequency of omnidirectional photonicmore » band gap can be tuned by the thickness and density of the plasma but cease to change with increasing Fibonacci order. The bandwidth of omnidirectional photonic band gap can be notably enlarged. Moreover, the plasma collision frequency has no effect on the bandwidth of omnidirectional photonic band gap. It is shown that such new structure Fibonacci quasiperiodic one-dimensional ternary plasma photonic crystals have a superior feature in the enhancement of frequency range of omnidirectional photonic band gap compared with the conventional ternary and conventional Fibonacci quasiperiodic ternary plasma photonic crystals.« 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.

Single-junction solar cells with the optimum band gap for terrestrial concentrator applications

DOEpatents

Wanlass, M.W.

1994-12-27

A single-junction solar cell is described having the ideal band gap for terrestrial concentrator applications. Computer modeling studies of single-junction solar cells have shown that the presence of absorption bands in the direct spectrum has the effect of ''pinning'' the optimum band gap for a wide range of operating conditions at a value of 1.14[+-]0.02 eV. Efficiencies exceeding 30% may be possible at high concentration ratios for devices with the ideal band gap. 7 figures.

Single-junction solar cells with the optimum band gap for terrestrial concentrator applications

DOEpatents

Wanlass, Mark W.

1994-01-01

A single-junction solar cell having the ideal band gap for terrestrial concentrator applications. Computer modeling studies of single-junction solar cells have shown that the presence of absorption bands in the direct spectrum has the effect of "pinning" the optimum band gap for a wide range of operating conditions at a value of 1.14.+-.0.02 eV. Efficiencies exceeding 30% may be possible at high concentration ratios for devices with the ideal band gap.

Topologically trivial and nontrivial edge bands in graphene induced by irradiation

NASA Astrophysics Data System (ADS)

Yang, Mou; Cai, Zhi-Jun; Wang, Rui-Qiang; Bai, Yan-Kui

2016-08-01

We proposed a minimal model to describe the Floquet band structure of two-dimensional materials with light-induced resonant inter-band transition. We applied it to graphene to study the band features caused by the light irradiation. Linearly polarized light induces pseudo gaps (gaps are functions of wavevector), and circularly polarized light causes real gaps on the quasi-energy spectrum. If the polarization of light is linear and along the longitudinal direction of zigzag ribbons, flat edge bands appear in the pseudo gaps, and if it is in the lateral direction of armchair ribbons, curved edge bands can be found. For the circularly polarized cases, edge bands arise and intersect in the gaps of both types of ribbons. The edge bands induced by the circularly polarized light are helical and those by linearly polarized light are topologically trivial ones. The Chern number of the Floquet band, which reflects the number of pairs of helical edge bands in graphene ribbons, can be reduced into the winding number at resonance.

ZnO-based semiconductors with tunable band gap for solar sell applications

NASA Astrophysics Data System (ADS)

Itagaki, N.; Matsushima, K.; Yamashita, D.; Seo, H.; Koga, K.; Shiratani, M.

2014-03-01

In this study, we discuss the potential advantages of a new ZnO-based semiconductor, ZnInON (ZION), for application in multi quantum-well (MQW) photovoltaics. ZION is a pseudo-binary alloy of ZnO and InN, which has direct and tunable band gaps over the entire visible spectrum. It was found from simulation results that owing to the large piezoelectric constant, the spatial overlap of the electron and hole wave functions in the QWs is significantly small on the order of 10-2, where the strong piezoelectric field enhances the separation of photo generated carriers. As a result, ZION QWs have low carrier recombination rate of 1014-1018 cm-3s-1, which is much lower than that in conventional QWs such as InGaAs/GaAs QW (1019 cm-3s-1) and InGaN/GaN QW (1018-1018 cm-3s-1). The long carrier life time in ZION QWs (˜1μs) should enable the extraction of photo-generated carriers from well layers before the recombination, and thus increase Voc and Jsc. These simulation results are consistent with our experimental data showing that both Voc and Jsc of a p-i-n solar cell with strained ZION MQWs and thus the efficiency were increased by the superimposition of laser light with lower photon energy than the band gap energy of the QWs. Since the laser light contributed not to carrier generation but to the carrier extraction from the QWs, and no increase in Voc and Jsc was observed for relaxed ZION MQWs, the improvement in the efficiency was attributed to the long carrier lifetime in the strained ZION QWs.

Band gap renormalization and Burstein-Moss effect in silicon- and germanium-doped wurtzite GaN up to 1020 cm-3

NASA Astrophysics Data System (ADS)

Feneberg, Martin; Osterburg, Sarah; Lange, Karsten; Lidig, Christian; Garke, Bernd; Goldhahn, Rüdiger; Richter, Eberhard; Netzel, Carsten; Neumann, Maciej D.; Esser, Norbert; Fritze, Stephanie; Witte, Hartmut; Bläsing, Jürgen; Dadgar, Armin; Krost, Alois

2014-08-01

The interplay between band gap renormalization and band filling (Burstein-Moss effect) in n-type wurtzite GaN is investigated. For a wide range of electron concentrations up to 1.6×1020cm-3 spectroscopic ellipsometry and photoluminescence were used to determine the dependence of the band gap energy and the Fermi edge on electron density. The band gap renormalization is the dominating effect up to an electron density of about 9×1018cm-3; at higher values the Burstein-Moss effect is stronger. Exciton screening, the Mott transition, and formation of Mahan excitons are discussed. A quantitative understanding of the near gap transition energies on electron density is obtained. Higher energy features in the dielectric functions up to 10eV are not influenced by band gap renormalization.

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.

Narrow Band Gap Lead Sulfide Hole Transport Layers for Quantum Dot Photovoltaics.

PubMed

Zhang, Nanlin; Neo, Darren C J; Tazawa, Yujiro; Li, Xiuting; Assender, Hazel E; Compton, Richard G; Watt, Andrew A R

2016-08-24

The band structure of colloidal quantum dot (CQD) bilayer heterojunction solar cells is optimized using a combination of ligand modification and QD band gap control. Solar cells with power conversion efficiencies of up to 9.33 ± 0.50% are demonstrated by aligning the absorber and hole transport layers (HTL). Key to achieving high efficiencies is optimizing the relative position of both the valence band and Fermi energy at the CQD bilayer interface. By comparing different band gap CQDs with different ligands, we find that a smaller band gap CQD HTL in combination with a more p-type-inducing CQD ligand is found to enhance hole extraction and hence device performance. We postulate that the efficiency improvements observed are largely due to the synergistic effects of narrower band gap QDs, causing an upshift of valence band position due to 1,2-ethanedithiol (EDT) ligands and a lowering of the Fermi level due to oxidation.

Soliton microdynamics of the generation of new-type nonlinear surface vibrations, dissociation, and surfing diffusion in diatomic crystals of the uranium nitride type

NASA Astrophysics Data System (ADS)

Dubovsky, O. A.; Semenov, V. A.; Orlov, A. V.; Sudarev, V. V.

2014-09-01

The microdynamics of large-amplitude nonlinear vibrations of uranium nitride diatomic lattices has been investigated using the computer simulation and neutron scattering methods at temperatures T = 600-2500°C near the thresholds of the dissociation and destruction of the reactor fuel materials. It has been found using the computer simulation that, in the spectral gap between the frequency bands of acoustic and optical phonons in crystals with an open surface, there are resonances of new-type harmonic surface vibrations and a gap-filling band of their genetic successors, i.e., nonlinear surface vibrations. Experimental measurements of the slow neutron scattering spectra of uranium nitride on the DIN-2PI neutron spectrometer have revealed resonances and bands of these surface vibrations in the spectral gap, as well as higher optical vibration overtones. It has been shown that the solitons and bisolitons initiate the formation and collapse of dynamic pores with the generation of surface vibrations at the boundaries of the cavities, evaporation of atoms and atomic clusters, formation of cracks, and destruction of the material. It has been demonstrated that the mass transfer of nitrogen in cracks and along grain boundaries can occur through the revealed microdynamics mechanism of the surfing diffusion of light nitrogen atoms at large-amplitude soliton waves propagating in the stabilizing sublattice of heavy uranium atoms and in the nitrogen sublattice.

High Throughput Discovery of Solar Fuels Photoanodes in the CuO-V 2 O 5 System

DOE PAGES

Zhou, Lan; Yan, Qimin; Shinde, Aniketa; ...

2015-08-26

Solar photoelectrochemical generation of fuel is a promising energy technology yet the lack of an efficient, robust photoanode remains a primary materials challenge in the development and deployment of solar fuels generators. Metal oxides comprise the most promising class of photoanode materials, but no known material meets the demanding requirements of low band gap energy, photoelectrocatalysis of the oxygen evolution reaction, and stability under highly oxidizing conditions. Here, we report the identification of new photoelectroactive materials through a strategic combination of combinatorial materials synthesis, high-throughput photoelectrochemistry, optical spectroscopy, and detailed electronic structure calculations. We identify 4 photoelectrocatalyst phases - α-Cumore » 2V 2O 7, β-Cu 2V 2O 7, γ-Cu 3V 2O 8, and Cu 11V 6O 26 - with band gap energy at or below 2 eV. The photoelectrochemical properties and 30-minute stability of these copper vanadate phases are demonstrated in 3 different aqueous electrolytes (pH 7, pH 9, and pH 13), with select combinations of phase and electrolyte exhibiting unprecedented photoelectrocatalytic stability for metal oxides with sub-2 eV band gap. Through integration of experimental and theoretical techniques, we determine new structure-property relationships and establish CuO-V 2O 5 as the most prominent composition system for OER photoelectrocatalysts, providing crucial information for materials genomes initiatives and paving the way for continued development of solar fuels photoanodes.« less

Enhanced Ultra-Wideband (UWB) Circular Monopole Antenna with Electromagnetic Band Gap (EBG) Surface and Director

DTIC Science & Technology

2014-08-01

Enhanced Ultra-Wideband (UWB) Circular Monopole Antenna with Electromagnetic Band Gap (EBG) Surface and Director by Amir I Zaghloul, Youn M... Antenna with Electromagnetic Band Gap (EBG) Surface and Director Amir I Zaghloul, Youn M Lee, Gregory A Mitchell, and Theodore K Anthony...DATES COVERED (From - To) 4. TITLE AND SUBTITLE Enhanced Ultra-Wideband (UWB) Circular Monopole Antenna with Electromagnetic Band Gap (EBG

The Marvels of Electromagnetic Band Gap (EBG) Structures

DTIC Science & Technology

2003-11-01

terminology of "Electromagnetic conference papers and journal articles dealing with Band- gaps (EBG)". Recently, many researchers the characterizations...Band Gap (EBG) Structures 9 utilized to reduce the mutual coupling between Structures: An FDTD/Prony Technique elements of antenna arrays. based on the...Band- Gap of several patents. He has had pioneering research contributions in diverse areas of electromagnetics,Snteructure", Dymposiget o l 21 IE 48

A novel theoretical model for the temperature dependence of band gap energy in semiconductors

NASA Astrophysics Data System (ADS)

Geng, Peiji; Li, Weiguo; Zhang, Xianhe; Zhang, Xuyao; Deng, Yong; Kou, Haibo

2017-10-01

We report a novel theoretical model without any fitting parameters for the temperature dependence of band gap energy in semiconductors. This model relates the band gap energy at the elevated temperature to that at the arbitrary reference temperature. As examples, the band gap energies of Si, Ge, AlN, GaN, InP, InAs, ZnO, ZnS, ZnSe and GaAs at temperatures below 400 K are calculated and are in good agreement with the experimental results. Meanwhile, the band gap energies at high temperatures (T  >  400 K) are predicted, which are greater than the experimental results, and the reasonable analysis is carried out as well. Under low temperatures, the effect of lattice expansion on the band gap energy is very small, but it has much influence on the band gap energy at high temperatures. Therefore, it is necessary to consider the effect of lattice expansion at high temperatures, and the method considering the effect of lattice expansion has also been given. The model has distinct advantages compared with the widely quoted Varshni’s semi-empirical equation from the aspect of modeling, physical meaning and application. The study provides a convenient method to determine the band gap energy under different temperatures.

Origin of band gap bowing in dilute GaAs1-xNx and GaP1-xNx alloys: A real-space view

NASA Astrophysics Data System (ADS)

Virkkala, Ville; Havu, Ville; Tuomisto, Filip; Puska, Martti J.

2013-07-01

The origin of the band gap bowing in dilute nitrogen doped gallium based III-V semiconductors is largely debated. In this paper we show the dilute GaAs1-xNx and GaP1-xNx as representative examples that the nitrogen-induced states close to the conduction band minimum propagate along the zigzag chains on the {110} planes. Thereby states originating from different N atoms interact with each other resulting in broadening of the nitrogen-induced states which narrows the band gap. Our modeling based on ab initio theoretical calculations explains the experimentally observed N concentration dependent band gap narrowing both qualitatively and quantitatively.

Small band gap superlattices as intrinsic long wavelength infrared detector materials

NASA Technical Reports Server (NTRS)

Smith, Darryl L.; Mailhiot, C.

1990-01-01

Intrinsic long wavelength (lambda greater than or equal to 10 microns) infrared (IR) detectors are currently made from the alloy (Hg, Cd)Te. There is one parameter, the alloy composition, which can be varied to control the properties of this material. The parameter is chosen to set the band gap (cut-off wavelength). The (Hg, Cd)Te alloy has the zincblend crystal structure. Consequently, the electron and light-hole effective masses are essentially inversely proportional to the band gap. As a result, the electron and light-hole effective masses are very small (M sub(exp asterisk)/M sub o approx. M sub Ih/M sub o approx. less than 0.01) whereas the heavy-hole effective mass is ordinary size (M sub hh(exp asterisk)/M sub o approx. 0.4) for the alloy compositions required for intrinsic long wavelength IR detection. This combination of effective masses leads to rather easy tunneling and relatively large Auger transition rates. These are undesirable characteristics, which must be designed around, of an IR detector material. They follow directly from the fact that (Hg, Cd)Te has the zincblend crystal structure and a small band gap. In small band gap superlattices, such as HgTe/CdTe, In(As, Sb)/InSb and InAs/(Ga,In)Sb, the band gap is determined by the superlattice layer thicknesses as well as by the alloy composition (for superlattices containing an alloy). The effective masses are not directly related to the band gap and can be separately varied. In addition, both strain and quantum confinement can be used to split the light-hole band away from the valence band maximum. These band structure engineering options can be used to reduce tunneling probabilities and Auger transition rates compared with a small band gap zincblend structure material. Researchers discuss the different band structure engineering options for the various classes of small band gap superlattices.

Phonovoltaic. III. Electron-phonon coupling and figure of merit of graphene:BN

NASA Astrophysics Data System (ADS)

Melnick, Corey; Kaviany, Massoud

2016-12-01

The phonovoltaic cell harvests optical phonons like a photovoltaic harvests photons, that is, a nonequilibrium (hot) population of optical phonons (at temperature Tp ,O) more energetic than the band gap produces electron-hole pairs in a p -n junction, which separates these pairs to produce power. A phonovoltaic material requires an optical phonon mode more energetic than its band gap and much more energetic than the thermal energy (Ep ,O>Δ Ee ,g≫kBT ), which relaxes by generating electrons and power (at rate γ˙e -p) rather than acoustic phonons and heat (at rate γ˙p -p). Graphene (h-C) is the most promising material candidate: when its band gap is tuned to its optical phonon energy without greatly reducing the electron-phonon (e -p ) coupling, it reaches a substantial figure of merit [ZpV=Δ Ee ,gγ˙e -p/Ep ,O(γ˙e -p+γ˙p -p) ≈0.8 ] . A simple tight-binding (TB) model presented here predicts that lifting the sublattice symmetry of graphene in order to open a band gap proscribes the e -p interaction at the band edge, such that γ˙e -p→0 as Δ Ee ,g→Ep ,O . However, ab initio (DFT-LDA) simulations of layered h-C/BN and substitutional h-C:BN show that the e -p coupling remains substantial in these asymmetric crystals. Indeed, h-C:BN achieves a high figure of merit (ZpV≈0.6 ). At 300 K and for a Carnot limit of 0.5 (Tp ,O=600 K) , a h-C:BN phonovoltaic can reach an efficiency of ηpV≈0.2 , double the thermoelectric efficiency (Z T ≈1 ) under similar conditions.

Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects

NASA Astrophysics Data System (ADS)

Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye A.; Sun, Yi-Yang; Zhang, Shengbai; Zhang, Peihong

2016-02-01

The quasiparticle band gap is one of the most important materials properties for photovoltaic applications. Often the band gap of a photovoltaic material is determined (and can be controlled) by various factors, complicating predictive materials optimization. An in-depth understanding of how these factors affect the size of the gap will provide valuable guidance for new materials discovery. Here we report a comprehensive investigation on the band gap formation mechanism in organic-inorganic hybrid perovskites by decoupling various contributing factors which ultimately determine their electronic structure and quasiparticle band gap. Major factors, namely, quasiparticle self-energy, spin-orbit coupling, and structural distortions due to the presence of organic molecules, and their influences on the quasiparticle band structure of organic-inorganic hybrid perovskites are illustrated. We find that although methylammonium cations do not contribute directly to the electronic states near band edges, they play an important role in defining the band gap by introducing structural distortions and controlling the overall lattice constants. The spin-orbit coupling effects drastically reduce the electron and hole effective masses in these systems, which is beneficial for high carrier mobilities and small exciton binding energies.

Atomic scale origins of sub-band gap optical absorption in gold-hyperdoped silicon

NASA Astrophysics Data System (ADS)

Ferdous, Naheed; Ertekin, Elif

2018-05-01

Gold hyperdoped silicon exhibits room temperature sub band gap optical absorption, with potential applications as infrared absorbers/detectors and impurity band photovoltaics. We use first-principles density functional theory to establish the origins of the sub band gap response. Substitutional gold AuSi and substitutional dimers AuSi - AuSi are found to be the energetically preferred defect configurations, and AuSi gives rise to partially filled mid-gap defect bands well offset from the band edges. AuSi is predicted to offer substantial sub-band gap absorption, exceeding that measured in prior experiments by two orders of magnitude for similar Au concentration. This suggests that in experimentally realized systems, in addition to AuSi, the implanted gold is accommodated by the lattice in other ways, including other defect complexes and gold precipitates. We further identify that it is energetically favorable for isolated AuSi to form AuSi - AuSi, which by contrast do not exhibit mid-gap states. The formation of dimers and other complexes could serve as nuclei in the earliest stages of Au precipitation, which may be responsible for the observed rapid deactivation of sub-band gap response upon annealing.

Strain induced chemical potential difference between monolayer graphene sheets.

PubMed

Zhang, Yupeng; Luo, Chengzhi; Li, Weiping; Pan, Chunxu

2013-04-07

Monolayer graphene sheets were deposited on a transparent and flexible polydimethylsiloxane (PDMS) substrate, and a tensile strain was loaded by stretching the substrate in one direction. It was found that an electric potential difference between stretched and static monolayer graphene sheets reached 8 mV when the strain was 5%. Theoretical calculations for the band structure and total energy revealed an alternative way to experimentally tune the band gap of monolayer graphene, and induce the generation of electricity.

High-order harmonic generation in solid slabs beyond the single-active-electron approximation

NASA Astrophysics Data System (ADS)

Hansen, Kenneth K.; Deffge, Tobias; Bauer, Dieter

2017-11-01

High-harmonic generation by a laser-driven solid slab is simulated using time-dependent density functional theory. Multiple harmonic plateaus up to very high harmonic orders are observed already at surprisingly low field strengths. The full all-electron harmonic spectra are, in general, very different from those of any individual Kohn-Sham orbital. Freezing the Kohn-Sham potential instead is found to be a good approximation for the laser intensities and harmonic orders considered. The origins of the plateau cutoffs are explained in terms of band gaps that can be reached by Kohn-Sham electrons and holes moving through the band structure.

Modification of electronic properties of graphene by using low-energy K{sup +} ions

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

Kim, Jingul; Lee, Paengro; Ryu, Mintae

2016-05-02

Despite its superb electronic properties, the semi-metallic nature of graphene with no band gap (E{sub g}) at the Dirac point has been a stumbling block for its industrial application. We report an improved means of producing a tunable band gap over other schemes by doping low energy (10 eV) potassium ions (K{sup +}) on single layer graphene formed on 6H-SiC(0001) surface, where the noble Dirac nature of the π-band remains almost unaltered. The changes in the π-band induced by K{sup +} ions reveal that the band gap increases gradually with increasing dose (θ) of the ions up to E{sub g} = 0.65 eV atmore » θ = 1.10 monolayers, demonstrating the tunable character of the band gap. Our core level data for C 1s, Si 2p, and K 2p suggest that the K{sup +}-induced asymmetry in charge distribution among carbon atoms drives the opening of band gap, which is in sharp contrast with no band gap when neutral K atoms are adsorbed on graphene. This tunable K{sup +}-induced band gap in graphene illustrates its potential application in graphene-based nano-electronics.« less

Investigation the effect of lattice angle on the band gap width in 3D phononic crystals with rhombohedral(I) lattice

NASA Astrophysics Data System (ADS)

Salehi, H.; Aryadoust, M.; Shoushtari, M. Zargar

2014-07-01

In this paper, the propagation of acoustic waves in the phononic crystal of 3D with rhombohedral(I) lattice is studied theoretically. The crystal composite constituted of nickel spheres embedded in epoxy. The calculations of the band structure and density of states are performed with the plane wave expansion method in the irreducible part of Brillouin zone. In the present work, we have investigated the effect of lattice angle on the band structure and width of the band gap rhombohedral(I) lattice in the irreducible part of the first Brillouin zone and its planes separately. The results show that more than one complete band gape are formed in the four planes of the irreducible part. The most complete band gaps are formed in the (111) plane and the widest complete band gap in (443) with an angle greater than 80. So, if the sound passes through the (111) and (443) planes for the lattice angle close to 90, the crystal phononic displays the excellent insulation behavior. Moreover, in the other planes, the lattice angle does not affect on the width and the number of band gaps. Also, for the filling fraction 5 %, the widest complete band gap is formed. These results are consistent with the effect of symmetry on the band gap width, because the (111) plane has the most symmetry.

Tuning Ferritin’s band gap through mixed metal oxide nanoparticle formation

NASA Astrophysics Data System (ADS)

Olsen, Cameron R.; Embley, Jacob S.; Hansen, Kameron R.; Henrichsen, Andrew M.; Peterson, J. Ryan; Colton, John S.; Watt, Richard K.

2017-05-01

This study uses the formation of a mixed metal oxide inside ferritin to tune the band gap energy of the ferritin mineral. The mixed metal oxide is composed of both Co and Mn, and is formed by reacting aqueous Co2+ with {{{{MnO}}}4}- in the presence of apoferritin. Altering the ratio between the two reactants allowed for controlled tuning of the band gap energies. All minerals formed were indirect band gap materials, with indirect band gap energies ranging from 0.52 to 1.30 eV. The direct transitions were also measured, with energy values ranging from 2.71 to 3.11 eV. Tuning the band gap energies of these samples changes the wavelengths absorbed by each mineral, increasing ferritin’s potential in solar-energy harvesting. Additionally, the success of using {{{{MnO}}}4}- in ferritin mineral formation opens the possibility for new mixed metal oxide cores inside ferritin.

Tunable band gaps in bio-inspired periodic composites with nacre-like microstructure

NASA Astrophysics Data System (ADS)

Chen, Yanyu; Wang, Lifeng

2014-08-01

Periodic composite materials have many promising applications due to their unique ability to control the propagation of waves. Here, we report the existence and frequency tunability of complete elastic wave band gaps in bio-inspired periodic composites with nacre-like, brick-and-mortar microstructure. Numerical results show that complete band gaps in these periodic composites derive from local resonances or Bragg scattering, depending on the lattice angle and the volume fraction of each phase in the composites. The investigation of elastic wave propagation in finite periodic composites validates the simulated complete band gaps and further reveals the mechanisms leading to complete band gaps. Moreover, our results indicate that the topological arrangement of the mineral platelets and changes of material properties can be utilized to tune the evolution of complete band gaps. Our finding provides new opportunities to design mechanically robust periodic composite materials for wave absorption under hostile environments, such as for deep water applications.

Finite element method analysis of band gap and transmission of two-dimensional metallic photonic crystals at terahertz frequencies.

PubMed

Degirmenci, Elif; Landais, Pascal

2013-10-20

Photonic band gap and transmission characteristics of 2D metallic photonic crystals at THz frequencies have been investigated using finite element method (FEM). Photonic crystals composed of metallic rods in air, in square and triangular lattice arrangements, are considered for transverse electric and transverse magnetic polarizations. The modes and band gap characteristics of metallic photonic crystal structure are investigated by solving the eigenvalue problem over a unit cell of the lattice using periodic boundary conditions. A photonic band gap diagram of dielectric photonic crystal in square lattice array is also considered and compared with well-known plane wave expansion results verifying our FEM approach. The photonic band gap designs for both dielectric and metallic photonic crystals are consistent with previous studies obtained by different methods. Perfect match is obtained between photonic band gap diagrams and transmission spectra of corresponding lattice structure.

Theoretical aspects of photonic band gap in 1D nano structure of LN: MgLN periodic layer

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

Sisodia, Namita, E-mail: namitasisodiya@gmail.com

2015-06-24

By using the transfer matrix method, we have analyzed the photonic band gap properties in a periodic layer of LN:MgLN medium. The Width of alternate layers of LN and MgLN is in the range of hundred nanometers. The birefringent and ferroelectric properties of the medium (i.e ordinary, extraordinary refractive indices and electric dipole moment) is given due considerations in the formulation of photonic band gap. Effect of electronic transition dipole moment of the medium on photonic band gap is also taken into account. We find that photonic band gap can be modified by the variation in the ratio of themore » width of two medium. We explain our findings by obtaining numerical values and the effect on the photonic band gap due to variation in the ratio of alternate medium is shown graphically.« less

Study of optical reflectance properties in 1D annular photonic crystal containing double negative (DNG) metamaterials

NASA Astrophysics Data System (ADS)

Srivastava, Sanjeev K.; Aghajamali, Alireza

2016-05-01

Theoretical investigation of photonic band gaps or reflection bands in one-dimensional annular photonic crystal (APC) containing double negative (DNG) metamaterials and air has been presented. The proposed structure consists of the alternate layers of dispersive DNG material and air immersed in free space. In order to study photonic band gaps we obtain the reflectance spectrum of the annular PC by employing the transfer matrix method (TMM) in the cylindrical waves for both TE and TM polarizations. In this work we study the effect of azimuthal mode number (m) and starting radius (ρ0) on the three band gaps viz. zero averaged refractive index (zero-nbar) gap, zero permittivity (zero- ε) and zero permeability (zero- μ) gaps. It is found that for m ≥ 1 , zero- μ gap appears in TE mode and zero- ε gap appears in TM mode. The width of both zero- μ and zero- ε gap increases by increasing m values, but the enhancement of zero- μ gap is more appreciable. Also, the effect of ρ0 on the three band gaps (reflection bands) of annular PC structure at the given m-number has been studied, for both TE and TM polarizations. The result shows that in both polarizations zero- ε and zero- μ gaps decreases when ρ0 increases, whereas zero-nbar gap remains invariant.

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.

Band gap opening in α-graphyne by adsorption of organic molecule

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2014-09-01

The lack of a band gap limits the application of graphyne in nanoelectronic devices. We have investigated possibility of opening a band gap in α-graphyne by adsorption of tetracyanoethylene. The electronic property of α-graphyne in the presence of different numbers of tetracyanoethylene has been studied using density functional theory. It is found that charge is transferred from graphyne sheet to tetracyanoethylene molecules. In the presence of this electron acceptor molecule, a semimetal α-graphyne shows semiconducting property. The energy band gap at the Dirac point is enhanced by increasing the number of tetracyanoethylene. Our results provide a simple method to create and control the band gap in α-graphyne.

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.

The effect of n- and p-type doping on coherent phonons in GaN.

PubMed

Ishioka, Kunie; Kato, Keiko; Ohashi, Naoki; Haneda, Hajime; Kitajima, Masahiro; Petek, Hrvoje

2013-05-22

The effect of doping on the carrier-phonon interaction in wurtzite GaN is investigated by pump-probe reflectivity measurements using 3.1 eV light in near resonance with the fundamental band gap of 3.39 eV. Coherent modulations of the reflectivity due to the E2 and A1(LO) modes, as well as the 2A1(LO) overtone are observed. Doping of acceptor and donor atoms enhances the dephasing of the polar A1(LO) phonon via coupling with plasmons, with the effect of donors being stronger. Doping also enhances the relative amplitude of the coherent A1(LO) phonon with respect to that of the high-frequency E2 phonon, though it does not affect the relative intensity in Raman spectroscopic measurements. We attribute this enhanced coherent amplitude to the transient depletion field screening (TDFS) excitation mechanism, which, in addition to impulsive stimulated Raman scattering (ISRS), contributes to the generation of coherent polar phonons even for sub-band gap excitation. Because the TDFS mechanism requires photoexcitation of carriers, we argue that the interband transition is made possible at a surface with photon energies below the bulk band gap through the Franz-Keldysh effect.

A B-C-N hybrid porous sheet: an efficient metal-free visible-light absorption material.

PubMed

Lu, Ruifeng; Li, Feng; Salafranca, Juan; Kan, Erjun; Xiao, Chuanyun; Deng, Kaiming

2014-03-07

The polyphenylene network, known as porous graphene, is one of the most important and widely studied two-dimensional materials. As a potential candidate for photocatalysis and photovoltaic energy generation, its application has been limited by the low photocatalytic activity in the visible-light region. State-of-the-art hybrid density functional theory investigations are presented to show that an analogous B-C-N porous sheet outperforms the pristine polyphenylene network with significantly enhanced visible-light absorption. Compared with porous graphene, the calculated energy gap of the B-C-N hybrid crystal shrinks to 2.7 eV and the optical absorption peak remarkably shifts to the visible light region. The redox potentials of water splitting are well positioned in the middle of the band gap. Hybridizations among B_p, N_p and C_p orbitals are responsible for these findings. Valence and conduction band calculations indicate that the electrons and holes can be effectively separated, reducing charge recombination and improving the photoconversion efficiency. Moreover, the band gap and optical properties of the B-C-N hybrid porous sheet can be further finely engineered by external strain.

Intermediate Band Gap Solar Cells: The Effect of Resonant Tunneling on Delocalization

NASA Astrophysics Data System (ADS)

William, Reid; Mathew, Doty; Sanwli, Shilpa; Gammon, Dan; Bracker, Allan

2011-03-01

Quantum dots (QD's) have many unique properties, including tunable discrete energy levels, that make them suitable for a variety of next generation photovoltaic applications. One application is an intermediate band solar cell (IBSC); in which QD's are incorporated into the bulk material. The QD's are tuned to absorb low energy photons that would otherwise be wasted because their energy is less than the solar cell's bulk band gap. Current theory concludes that identical QD's should be arranged in a superlattice to form a completely delocalized intermediate band maximizing absorption of low energy photons while minimizing the decrease in the efficiency of the bulk material. We use a T-matrix model to assess the feasibility of forming a delocalized band given that real QD ensembles have an inhomogeneous distribution of energy levels. Our results suggest that formation of a band delocalized through a large QD superlattice is challenging; suggesting that the assumptions underlying present IBSC theory require reexamination. We use time-resolved photoluminescence of coupled QD's to probe the effect of delocalized states on the dynamics of absorption, energy transport, and nonradiative relaxation. These results will allow us to reexamine the theoretical assumptions and determine the degree of delocalization necessary to create an efficient quantum dot-based IBSC.

All-optical band engineering of gapped Dirac materials

NASA Astrophysics Data System (ADS)

Kibis, O. V.; Dini, K.; Iorsh, I. V.; Shelykh, I. A.

2017-03-01

We demonstrate theoretically that the interaction of electrons in gapped Dirac materials (gapped graphene and transition-metal dichalchogenide monolayers) with a strong off-resonant electromagnetic field (dressing field) substantially renormalizes the band gaps and the spin-orbit splitting. Moreover, the renormalized electronic parameters drastically depend on the field polarization. Namely, a linearly polarized dressing field always decreases the band gap (and, particularly, can turn the gap into zero), whereas a circularly polarized field breaks the equivalence of valleys in different points of the Brillouin zone and can both increase and decrease corresponding band gaps. As a consequence, the dressing field can serve as an effective tool to control spin and valley properties of the materials and be potentially exploited in optoelectronic applications.

Crystal and electronic structure of copper sulfides

NASA Astrophysics Data System (ADS)

Lukashev, Pavel

Copper sulfides with different copper concentration exist in mineral form ranging from CuS to Cu2S. Among these, chalcosite Cu 2S, and digenite Cu1.8S were the subject of extensive research for decades mainly because of their use as the absorber in photovoltaic cells. Yet; their electronic structure is poorly understood because their crystal structure is complex. Most of the results published so far report the semiconducting nature of these compounds with the energy band gap being in the range of 0.84 to 1.9 eV. The crystal structure consists of a close-packed lattice of S with mobile Cu occupying various types of interstitial sites with a statistical distribution depending on temperature. In this thesis we present the first computational study of their electronic band structure. Initially, we investigated the simpler antifluorite structure. Both local density approximation (LDA) and self-consistent quasiparticle GW calculations with the full-potential linearized muffin-tin orbital method give a semimetallic band structure. Inspection of the nature of the bands shows that the lowest conduction band is mainly Cu-s-like except right near the center of the Brillouin zone where a Cu-s-like state lies about 1 eV below the valence band maximum. Significantly, in GW calculations, this state shifts up by several 0.1 eV but not sufficiently to open a gap. A random distortion of the Cu atoms from the perfect antifluorite positions is found to break the degeneracy of the d state at the Gamma-point and thus opens up a small gap of about 0.1 eV in LDA. As our next step we constructed supercell models for the cubic and hexagonal phases with the Cu positions determined by a weighted random number generator. The low temperature monoclinic phase was also studied. The computed total energies of these structures follow the same order as the reported phases with increasing temperatures. All these models gave similar small band gaps of order 0.1-0.2 eV. However, their conduction band is now mainly s-like and addition of an expected Cu-s level shift opens the gap to about 0.5 eV. Some simpler hexagonal model structures gave slightly larger band gap but were found to be unrealistic. The optical absorption data all show a strong intraband absorption with a minimum in absorption at about 1 eV. Our calculations suggest a significantly lower gap of order 0.5 eV with low absorption cross section, the true nature of which is masked by the free carrier absorption. As part of our study of the related Cu-compounds, we analyzed the quasiparticle effects beyond LDA obtained from a GW calculation on the effective masses and Kohn-Luttinger hamiltonian parameters for CuBr.

The band gap properties of the three-component semi-infinite plate-like LRPC by using PWE/FE method

NASA Astrophysics Data System (ADS)

Qian, Denghui; Wang, Jianchun

2018-06-01

This paper applies coupled plane wave expansion and finite element (PWE/FE) method to calculate the band structure of the proposed three-component semi-infinite plate-like locally resonant phononic crystal (LRPC). In order to verify the accuracy of the result, the band structure calculated by PWE/FE method is compared to that calculated by the traditional finite element (FE) method, and the frequency range of the band gap in the band structure is compared to that of the attenuation in the transmission power spectrum. Numerical results and further analysis demonstrate that a band gap is opened by the coupling between the dominant vibrations of the rubber layer and the matrix modes. In addition, the influences of the geometry parameters on the band gap are studied and understood with the help of the simple “base-spring-mass” model, the influence of the viscidity of rubber layer on the band gap is also investigated.

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.

PubMed

Linderälv, Christopher; Lindman, Anders; Erhart, Paul

2018-01-04

Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

Width-Dependent Band Gap in Armchair Graphene Nanoribbons Reveals Fermi Level Pinning on Au(111)

PubMed Central

2017-01-01

We report the energy level alignment evolution of valence and conduction bands of armchair-oriented graphene nanoribbons (aGNR) as their band gap shrinks with increasing width. We use 4,4″-dibromo-para-terphenyl as the molecular precursor on Au(111) to form extended poly-para-phenylene nanowires, which can subsequently be fused sideways to form atomically precise aGNRs of varying widths. We measure the frontier bands by means of scanning tunneling spectroscopy, corroborating that the nanoribbon’s band gap is inversely proportional to their width. Interestingly, valence bands are found to show Fermi level pinning as the band gap decreases below a threshold value around 1.7 eV. Such behavior is of critical importance to understand the properties of potential contacts in GNR-based devices. Our measurements further reveal a particularly interesting system for studying Fermi level pinning by modifying an adsorbate’s band gap while maintaining an almost unchanged interface chemistry defined by substrate and adsorbate. PMID:29049879

Bandgap Engineering of Lead-Free Double Perovskite Cs2 AgBiBr6 through Trivalent Metal Alloying.

PubMed

Du, Ke-Zhao; Meng, Weiwei; Wang, Xiaoming; Yan, Yanfa; Mitzi, David B

2017-07-03

The double perovskite family, A 2 M I M III X 6 , is a promising route to overcome the lead toxicity issue confronting the current photovoltaic (PV) standout, CH 3 NH 3 PbI 3 . Given the generally large indirect band gap within most known double perovskites, band-gap engineering provides an important approach for targeting outstanding PV performance within this family. Using Cs 2 AgBiBr 6 as host, band-gap engineering through alloying of In III /Sb III has been demonstrated in the current work. Cs 2 Ag(Bi 1-x M x )Br 6 (M=In, Sb) accommodates up to 75 % In III with increased band gap, and up to 37.5 % Sb III with reduced band gap; that is, enabling ca. 0.41 eV band gap modulation through introduction of the two metals, with smallest value of 1.86 eV for Cs 2 Ag(Bi 0.625 Sb 0.375 )Br 6 . Band structure calculations indicate that opposite band gap shift directions associated with Sb/In substitution arise from different atomic configurations for these atoms. Associated photoluminescence and environmental stability of the three-metal systems are also assessed. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The quasiparticle band structure of zincblende and rocksalt ZnO.

PubMed

Dixit, H; Saniz, R; Lamoen, D; Partoens, B

2010-03-31

We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the p-d hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong p-d hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn(20+) pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ∼ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong p-d hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.

Compositional dependence of optical band gap and refractive index in lead and bismuth borate glasses

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

Mallur, Saisudha B.; Czarnecki, Tyler; Adhikari, Ashish

2015-08-15

Highlights: • Refractive indices increase with increasing PbO/Bi{sub 2}O{sub 3} content. • Optical band gap arises due to direct forbidden transition. • Optical band gaps decrease with increasing PbO/Bi{sub 2}O{sub 3} content. • New empirical relation between the optical band gap and the refractive index. - Abstract: We prepared a series of lead and bismuth borate glasses by varying PbO/Bi{sub 2}O{sub 3} content and studied refractive index and optical band gap as a function of glass composition. Refractive indices were measured very accurately using a Brewster’s angle set up while the optical band gaps were determined by analyzing the opticalmore » absorption edge using the Mott–Davis model. Using the Lorentz–Lorentz method and the effective medium theory, we calculated the refractive indices and then compared them with the measured values. Bismuth borate glasses show better agreement between the calculated values of the refractive index and experimental values. We used a differential method based on Mott–Davis model to obtain the type of transition and optical band gap (E{sub opt}) which in turn was compared with the value of E{sub opt} obtained using the extinction coefficient. Our analysis shows that in both lead and bismuth borate glasses, the optical band gap arises due to direct forbidden transition. With increasing PbO/Bi{sub 2}O{sub 3} content, the absorption edge shifts toward longer wavelengths and the optical band gap decreases. This behavior can be explained in terms of changes to the Pb−O/Bi−O chemical bonds with glass composition. We obtained a new empirical relation between the optical band gap and the refractive index which can be used to accurately determine the electronic oxide polarizability in lead and bismuth oxide glasses.« less

Phosphorus doped graphene by inductively coupled plasma and triphenylphosphine treatments

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

Shin, Dong-Wook, E-mail: shindong37@skku.edu; Kim, Tae Sung; Yoo, Ji-Beom, E-mail: jbyoo@skku.edu

Highlights: • Substitution doping is a promising method for opening the energy band gap of graphene. • Substitution doping with phosphorus in the graphene lattice has numerous advantage such as high band gap, low formation energy, and high net charge density compared to nitrogen. • V{sub dirac} of Inductively coupled plasma (ICP) and triphenylphosphine (TPP) treated graphene was −57 V, which provided clear evidence of n-type doping. • Substitutional doping of graphene with phosphorus is verified by the XPS spectra of P 2p core level and EELS mapping of phosphorus. • The chemical bonding between P and graphene is verymore » stable for a long time in air (2 months). - Abstract: Graphene is considered a host material for various applications in next-generation electronic devices. However, despite its excellent properties, one of the most important issues to be solved as an electronic material is the creation of an energy band gap. Substitution doping is a promising method for opening the energy band gap of graphene. Herein, we demonstrate the substitutional doping of graphene with phosphorus using inductively coupled plasma (ICP) and triphenylphosphine (TPP) treatments. The electrical transfer characteristics of the phosphorus doped graphene field effect transistor (GFET) have a V{sub dirac} of ∼ − 54 V. The chemical bonding between P and C was clearly observed in XPS spectra, and uniform distribution of phosphorus within graphene domains was confirmed by EELS mapping. The capability for substitutional doping of graphene with phosphorus can significantly promote the development of graphene based electronic devices.« less

Giant Linear Nonreciprocity, Zero Reflection, and Zero Band Gap in Equilibrated Space-Time-Varying Media

NASA Astrophysics Data System (ADS)

Taravati, Sajjad

2018-06-01

This article presents a class of space-time-varying media with giant linear nonreciprocity, zero space-time local reflections, and zero photonic band gap. This is achieved via equilibrium in the electric and magnetic properties of unidirectionally space-time-modulated media. The enhanced nonreciprocity is accompanied by a larger sonic regime interval which provides extra design freedom for achieving strong nonreciprocity by a weak pumping strength. We show that the width of photonic band gaps in general periodic space-time permittivity- and permeability-modulated media is proportional to the absolute difference between the electric and magnetic pumping strengths. We derive a rigorous analytical solution for investigation of wave propagation and scattering from general periodic space-time permittivity- and permeability-modulated media. In contrast with weak photonic transitions, from the excited mode to its two adjacent modes, in conventional space-time permittivity-modulated media, in an equilibrated space-time-varying medium, strong photonic transitions occur from the excited mode to its four adjacent modes. We study the enhanced nonreciprocity and zero band gap in equilibrated space-time-modulated media by analysis of their dispersion diagrams. In contrast to conventional space-time permittivity-modulated media, equilibrated space-time media exhibit different phase and group velocities for forward and backward harmonics. Furthermore, the numerical simulation scheme of general space-time permittivity- and permeability-modulated media is presented, which is based on the finite-difference time-domain technique. Our analytical and numerical results provide insights into general space-time refractive-index-modulated media, paving the way toward optimal isolators, nonreciprocal integrated systems, and subharmonic frequency generators.

Superconducting magnet for a Ku-band maser.

NASA Technical Reports Server (NTRS)

Berwin, R.; Wiebe, E.; Dachel, P.

1972-01-01

A superconducting magnet to provide a uniform magnetic field of up to 8000 G in a 1.14-cm gap for the 15.3-GHz (Ku-band) traveling wave maser is described. The magnet operates in a persistent mode in the vacuum environment of a closed-cycle helium refrigerator (4.5 K). The features of a superconducting switch, which has both leads connected to 4.5 K heat stations and thereby does not receive heat generated by the magnet charging leads, are described.

Estimation of photonic band gap in the hollow core cylindrical multilayer structure

NASA Astrophysics Data System (ADS)

Chourasia, Ritesh Kumar; Singh, Vivek

2018-04-01

The propagation characteristic of two hollow core cylindrical multilayer structures having high and low refractive index contrast of cladding regions have been studied and compared at two design wavelengths i.e. 1550 nm and 632.8 nm. With the help of transfer matrix method a relation between the incoming light wave and outgoing light wave has been developed using the boundary matching technique. In high refractive index contrast, small numbers of layers are sufficient to provide perfect band gap in both design wavelengths. The spectral position and width of band gap is highly depending on the optical path of incident light in all considered cases. For sensing application, the sensitivity of waveguide can be obtained either by monitoring the width of photonic band gap or by monitoring the spectral shift of photonic band gap. Change in the width of photonic band gap with the core refractive index is larger in high refractive index contrast of cladding materials. However, in the case of monitoring the spectral shift of band gap, the obtained sensitivity is large for low refractive index contrast of cladding materials and further it increases with increase of design wavelength.

Calculation of optical band gaps of a-Si:H thin films by ellipsometry and UV-Vis spectrophotometry

NASA Astrophysics Data System (ADS)

Qiu, Yijiao; Li, Wei; Wu, Maoyang; Fu, Junwei; Jiang, Yadong

2010-10-01

Hydrogenated amorphous silicon (a-Si:H) thin films doped with Phosphorus (P) and Nitrogen (N) were deposited by radio frequency plasma enhanced chemical vapor deposition (RF-PECVD). The optical band gaps of the thin films obtained through either changing the gas pressure (P-doped only) or adulterating nitrogen concentration (with fixed P content) were investigated by means of Ellipsometric and Ultraviolet-Visible (UV-Vis) spectroscopy, respectively. Tauc formula was used in calculating the optical band gaps of the thin films in both methods. The results show that Ellipsometry and UV-Vis spectrophotometry can be applied in the research of the optical properties of a-Si:H thin films experimentally. Both methods reflect the variation law of the optical band gaps caused by CVD process parameters, i.e., the optical band gap of the a-Si:H thin films is increased with the rise of the gas pressure or the nitrogen concentration respectively. The difference in optical band gaps of the doped a-Si:H thin films calculated by Ellipsometry or UV-Vis spectrophotometry are not so great that they both can be used to measure the optical band gaps of the thin films in practical applications.

Local band gap measurements by VEELS of thin film solar cells.

PubMed

Keller, Debora; Buecheler, Stephan; Reinhard, Patrick; Pianezzi, Fabian; Pohl, Darius; Surrey, Alexander; Rellinghaus, Bernd; Erni, Rolf; Tiwari, Ayodhya N

2014-08-01

This work presents a systematic study that evaluates the feasibility and reliability of local band gap measurements of Cu(In,Ga)Se2 thin films by valence electron energy-loss spectroscopy (VEELS). The compositional gradients across the Cu(In,Ga)Se2 layer cause variations in the band gap energy, which are experimentally determined using a monochromated scanning transmission electron microscope (STEM). The results reveal the expected band gap variation across the Cu(In,Ga)Se2 layer and therefore confirm the feasibility of local band gap measurements of Cu(In,Ga)Se2 by VEELS. The precision and accuracy of the results are discussed based on the analysis of individual error sources, which leads to the conclusion that the precision of our measurements is most limited by the acquisition reproducibility, if the signal-to-noise ratio of the spectrum is high enough. Furthermore, we simulate the impact of radiation losses on the measured band gap value and propose a thickness-dependent correction. In future work, localized band gap variations will be measured on a more localized length scale to investigate, e.g., the influence of chemical inhomogeneities and dopant accumulations at grain boundaries.

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.

Gap solitons in a nonlinear quadratic negative-index cavity.

PubMed

Scalora, Michael; de Ceglia, Domenico; D'Aguanno, Giuseppe; Mattiucci, Nadia; Akozbek, Neset; Centini, Marco; Bloemer, Mark J

2007-06-01

We predict the existence of gap solitons in a nonlinear, quadratic Fabry-Pérot negative index cavity. A peculiarity of a single negative index layer is that if magnetic and electric plasma frequencies are different it forms a photonic band structure similar to that of a multilayer stack composed of ordinary, positive index materials. This similarity also results in comparable field localization and enhancement properties that under appropriate conditions may be used to either dynamically shift the band edge, or for efficient energy conversion. We thus report that an intense, fundamental pump pulse is able to shift the band edge of a negative index cavity, and make it possible for a weak second harmonic pulse initially tuned inside the gap to be transmitted, giving rise to a gap soliton. The process is due to cascading, a well-known phenomenon that occurs far from phase matching conditions that limits energy conversion rates, it resembles a nonlinear third-order process, and causes pulse compression due to self-phase modulation. The symmetry of the equations of motion under the action of either an electric or a magnetic nonlinearity suggests that both nonlinear polarization and magnetization, or a combination of both, can lead to solitonlike pulses. More specifically, the antisymmetric localization properties of the electric and magnetic fields cause a nonlinear polarization to generate a dark soliton, while a nonlinear magnetization spawns a bright soliton.

The electronic band structure of Ge1-x Sn x in the full composition range: indirect, direct, and inverted gaps regimes, band offsets, and the Burstein-Moss effect

NASA Astrophysics Data System (ADS)

Polak, M. P.; Scharoch, P.; Kudrawiec, R.

2017-05-01

A comprehensive and detailed study of the composition dependence of lattice constants, band gaps and band offsets has been performed for bulk Ge1-x Sn x alloy in the full composition range using state-of-the-art density functional theory methods. A spectral weight approach to band unfolding has been applied as a means of distinguishing the indirect and direct band gaps from folded supercell band structures. In this way, four characteristic regions of the band gap character have been identified for Ge1-x Sn x alloy: an indirect band gap (x  <  6.5%), a direct band gap (6.5%  <  x  <  25%) and an inverse band gap (x  >  25%) with inverse spin-orbit split-off for 45%  <  x  <  85%. In general, it has been observed that the bowing parameters of band edges (Γ and L-point in conduction band (CBΓ and CB L ), valence band (VB), and spin-orbit (SO) band) are rather large ({{b}\\text{C{{\\text{B}} Γ }}}   =  2.43  ±  0.06 eV, {{b}\\text{C{{\\text{B}}L}}}   =  0.64  ±  0.04 eV, {{b}\\text{VB}}   =  -0.59  ±  0.04 eV, and {{b}\\text{SO}}   =  -0.49  ±  0.05 eV). This indicates that Ge1-x Sn x behaves like a highly mismatched group IV alloy. The composition dependence of lattice constant shows negligible bowing (b a   =  -0.083 Å). Obtained results have been compared with available experimental data. The origin of band gap reduction and large bowing has been analyzed and conclusions have been drawn regarding the relationship between experimental and theoretical results. It is shown that due to the low DOS at the Γ-point, a significant filling of CB by electrons in the direct gap regime may easily take place. Therefore, the Burstein-Moss effect should be considered when comparing experimental data with theoretical predictions as has already been shown for other intrinsic n-type narrow gap semiconductors (e.g. InN).

Band structures in fractal grading porous phononic crystals

NASA Astrophysics Data System (ADS)

Wang, Kai; Liu, Ying; Liang, Tianshu; Wang, Bin

2018-05-01

In this paper, a new grading porous structure is introduced based on a Sierpinski triangle routine, and wave propagation in this fractal grading porous phononic crystal is investigated. The influences of fractal hierarchy and porosity on the band structures in fractal graidng porous phononic crystals are clarified. Vibration modes of unit cell at absolute band gap edges are given to manifest formation mechanism of absolute band gaps. The results show that absolute band gaps are easy to form in fractal structures comparatively to the normal ones with the same porosity. Structures with higher fractal hierarchies benefit multiple wider absolute band gaps. This work provides useful guidance in design of fractal porous phononic crystals.

Ultrawide bandgap pentamode metamaterials with an asymmetric double-cone outside profile

NASA Astrophysics Data System (ADS)

Chu, Yangyang; Li, Yucheng; Cai, Chengxin; Liu, Guangshuan; Wang, Zhaohong; Xu, Zhuo

2018-03-01

The band-gap characteristic is an important feature of acoustic metamaterials, which has important theoretical and practical significance in acoustic devices. Pentamode metamaterials (PMs) with phonon band-gap characteristics based on an asymmetric double-cone outside profile are presented and studied in this paper. The phonon band structures of these PMs are calculated by using the finite element method. In addition to the single-mode band-gaps, the complete 3D band-gaps are also obtained by changing the outside profile of the double-cone. Moreover, by adjusting the outside profile and the diameter of the double-cone to reduce the symmetry of the structure, the complete 3D band-gap can be widened. Further parametric analysis is presented to investigate the effect of geometrical parameters on the phonon band-gap property, the numerical simulations show that the maximum relative bandwidth is expanded by 15.14 times through reducing the symmetry of the structure. This study provides a possible way for PMs to control elastic wave propagation in the field of depressing vibration and noise, acoustic filtering and acoustic cloaking.

Quasiparticle Energies and Band Gaps in Graphene Nanoribbons

NASA Astrophysics Data System (ADS)

Yang, Li; Park, Cheol-Hwan; Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.

2007-11-01

We present calculations of the quasiparticle energies and band gaps of graphene nanoribbons (GNRs) carried out using a first-principles many-electron Green’s function approach within the GW approximation. Because of the quasi-one-dimensional nature of a GNR, electron-electron interaction effects due to the enhanced screened Coulomb interaction and confinement geometry greatly influence the quasiparticle band gap. Compared with previous tight-binding and density functional theory studies, our calculated quasiparticle band gaps show significant self-energy corrections for both armchair and zigzag GNRs, in the range of 0.5 3.0 eV for ribbons of width 2.4 0.4 nm. The quasiparticle band gaps found here suggest that use of GNRs for electronic device components in ambient conditions may be viable.

Effects of thermo-order-mechanical coupling on band structures in liquid crystal nematic elastomer porous phononic crystals.

PubMed

Yang, Shuai; Liu, Ying

2018-08-01

Liquid crystal nematic elastomers are one kind of smart anisotropic and viscoelastic solids simultaneously combing the properties of rubber and liquid crystals, which is thermal sensitivity. In this paper, the wave dispersion in a liquid crystal nematic elastomer porous phononic crystal subjected to an external thermal stimulus is theoretically investigated. Firstly, an energy function is proposed to determine thermo-induced deformation in NE periodic structures. Based on this function, thermo-induced band variation in liquid crystal nematic elastomer porous phononic crystals is investigated in detail. The results show that when liquid crystal elastomer changes from nematic state to isotropic state due to the variation of the temperature, the absolute band gaps at different bands are opened or closed. There exists a threshold temperature above which the absolute band gaps are opened or closed. Larger porosity benefits the opening of the absolute band gaps. The deviation of director from the structural symmetry axis is advantageous for the absolute band gap opening in nematic state whist constrains the absolute band gap opening in isotropic state. The combination effect of temperature and director orientation provides an added degree of freedom in the intelligent tuning of the absolute band gaps in phononic crystals. Copyright © 2018 Elsevier B.V. All rights reserved.

Probing optical band gaps at the nanoscale in NiFe₂O₄ and CoFe₂O₄ epitaxial films by high resolution electron energy loss spectroscopy

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

Dileep, K.; Loukya, B.; Datta, R., E-mail: ranjan@jncasr.ac.in

2014-09-14

Nanoscale optical band gap variations in epitaxial thin films of two different spinel ferrites, i.e., NiFe₂O₄ (NFO) and CoFe₂O₄ (CFO), have been investigated by spatially resolved high resolution electron energy loss spectroscopy. Experimentally, both NFO and CFO show indirect/direct band gaps around 1.52 eV/2.74 and 2.3 eV, and 1.3 eV/2.31 eV, respectively, for the ideal inverse spinel configuration with considerable standard deviation in the band gap values for CFO due to various levels of deviation from the ideal inverse spinel structure. Direct probing of the regions in both the systems with tetrahedral A site cation vacancy, which is distinct frommore » the ideal inverse spinel configuration, shows significantly smaller band gap values. The experimental results are supported by the density functional theory based modified Becke-Johnson exchange correlation potential calculated band gap values for the different cation configurations.« less

Praseodymium - A Competent Dopant for Luminescent Downshifting and Photocatalysis in ZnO Thin Films

NASA Astrophysics Data System (ADS)

Narayanan, Nripasree; Deepak, N. K.

2018-05-01

Highly transparent and conducting Zinc oxide (ZnO) thin films doped with Praseodymium (Pr) were deposited on glass substrates by using the spray pyrolysis method. The X-ray diffraction (XRD) analysis revealed the polycrystallinity of the deposited films with a hexagonal wurtzite structure, whereas the energy-dispersive X-ray spectroscopy (EDX) analysis confirmed the incorporation of Pr in the films. The optical energy gap decreased by Pr doping due to the merging of the conduction band with the impurity bands formed within the forbidden gap. The room temperature photoluminescence spectra of the Pr-doped film showed enhancement of visible emission, suggesting efficient luminescent downshifting. The photocatalytic activity of the Pr-doped films is higher than that of undoped films due to the effective suppression of the rapid recombination of the photo-generated electron-hole pairs. The impurity levels formed within the forbidden gap act as efficient luminescent centers and electron traps, which lead to luminescent downshifting and enhanced photocatalytic activity.

Density-functional energy gaps of solids demystified

NASA Astrophysics Data System (ADS)

Perdew, John P.; Ruzsinszky, Adrienn

2018-06-01

The fundamental energy gap of a solid is a ground-state second energy difference. Can one find the fundamental gap from the gap in the band structure of Kohn-Sham density functional theory? An argument of Williams and von Barth (WB), 1983, suggests that one can. In fact, self-consistent band-structure calculations within the local density approximation or the generalized gradient approximation (GGA) yield the fundamental gap within the same approximation for the energy. Such a calculation with the exact density functional would yield a band gap that also underestimates the fundamental gap, because the exact Kohn-Sham potential in a solid jumps up by an additive constant when one electron is added, and the WB argument does not take this effect into account. The WB argument has been extended recently to generalized Kohn-Sham theory, the simplest way to implement meta-GGAs and hybrid functionals self-consistently, with an exchange-correlation potential that is a non-multiplication operator. Since this operator is continuous, the band gap is again the fundamental gap within the same approximation, but, because the approximations are more realistic, so is the band gap. What approximations might be even more realistic?

A tapered multi-gap multi-aperture pseudospark-sourced electron gun based X-band slow wave oscillator

NASA Astrophysics Data System (ADS)

Kumar, N.; Lamba, R. P.; Hossain, A. M.; Pal, U. N.; Phelps, A. D. R.; Prakash, R.

2017-11-01

The experimental study of a tapered, multi-gap, multi-aperture pseudospark-sourced electron gun based X-band plasma assisted slow wave oscillator is presented. The designed electron gun is based on the pseudospark discharge concept and has been used to generate a high current density and high energy electron beam simultaneously. The distribution of apertures has been arranged such that the field penetration potency inside the backspace of the hollow-cathode is different while passing through the tapered gap region. This leads to non-concurrent ignition of the discharge through all the channels which is, in general, quite challenging in the case of multi-aperture plasma cathode electron gun geometries. Multiple and successive hollow cathode phases are reported from this electron gun geometry, which have been confirmed using simulations. This geometry also has led to the achievement of ˜71% fill factor inside the slow wave oscillator for an electron beam of energy of 20 keV and a beam current density in the range of 115-190 A/cm2 at a working argon gas pressure of 18 Pa. The oscillator has generated broadband microwave output in the frequency range of 10-11.7 GHz with a peak power of ˜10 kW for ˜50 ns.

Blue shift in optical absorption, magnetism and light-induced superparamagnetism in γ-Fe2O3 nanoparticles formed in dendrimer

NASA Astrophysics Data System (ADS)

Domracheva, Natalia E.; Vorobeva, Valerya E.; Gruzdev, Matvey S.; Pyataev, Andrew V.

2015-02-01

We are presenting the investigation of the optical, magnetic, and photoinduced superparamagnetic properties of single-domain γ-Fe2O3 nanoparticles (NPs) with diameters of about 2.5 nm formed in second-generation poly(propylene imine) dendrimer. The optical absorption studies indicated direct allowed transition with the band gap (4.5 eV), which is blue shift with respect to the value of the bulk material. Low-temperature blocking of the NPs magnetic moments at 18 K is determined by SQUID measurements. The influence of pulsed laser irradiation on the superparamagnetic properties of γ-Fe2O3 NPs was studied by EPR spectroscopy. It has been shown that irradiation of the sample held in vacuo and cooled in zero magnetic field to 6.9 K leads to the appearance of a new EPR signal, which decays immediately after the irradiation is stopped. The appearance and disappearance of this new signal can be repeated many times at 6.9 K when we turn on/turn off the laser. We suppose that the generation of conduction band electrons by irradiation into the band gap of the γ-Fe2O3 changes the superparamagnetic properties of NPs.

Photoelectrochemical studies of InGaN/GaN MQW photoanodes

NASA Astrophysics Data System (ADS)

Butson, Joshua; Reddy Narangari, Parvathala; Krishna Karuturi, Siva; Yew, Rowena; Lysevych, Mykhaylo; Tan, Hark Hoe; Jagadish, Chennupati

2018-01-01

The research interest in photoelectrochemical (PEC) water splitting is ever growing due to its potential to contribute towards clean and portable energy. However, the lack of low energy band gap materials with high photocorrosion resistance is the primary setback inhibiting this technology from commercialisation. The ternary alloy InGaN shows promise to meet the photoelectrode material requirements due to its high chemical stability and band gap tunability. The band gap of InGaN can be modulated from the UV to IR regions by adjusting the In concentration so as to absorb the maximum portion of the solar spectrum. This paper reports on the influence of In concentration on the PEC properties of planar and nanopillar (NP) InGaN/GaN multi-quantum well (MQW) photoanodes, where NPs were fabricated using a top-down approach. Results show that changing the In concentration, while having a minor effect on the PEC performance of planar MQWs, has an enormous impact on the PEC performance of NP MQWs, with large variations in the photocurrent density observed. Planar photoanodes containing MQWs generate marginally lower photocurrents compared to photoanodes without MQWs when illuminated with sunlight. NP MQWs with 30% In generated the highest photocurrent density of 1.6 mA cm-2, 4 times greater than that of its planar counterpart and 1.8 times greater than that of the NP photoanode with no MQWs. The InGaN/GaN MQWs also slightly influenced the onset potential of both the planar and NP photoanodes. Micro-photoluminescence, diffuse reflectance spectroscopy and IPCE measurements are used to explain these results.

Band Gap Optimization Design of Photonic Crystals Material

NASA Astrophysics Data System (ADS)

Yu, Y.; Yu, B.; Gao, X.

2017-12-01

The photonic crystal has a fundamental characteristic - photonic band gap, which can prevent light to spread in the crystals. This paper studies the width variation of band gaps of two-dimension square lattice photonic crystals by changing the geometrical shape of the unit cells’ inner medium column. Using the finite element method, we conduct numerical experiments on MATLAB 2012a and COMSOL 3.5. By shortening the radius in vertical axis and rotating the medium column, we design a new unit cell, with a 0.3*3.85e-7 vertical radius and a 15 degree deviation to the horizontal axis. The new cell has a gap 1.51 percent wider than the circle medium structure in TE gap and creates a 0.0124 wide TM gap. Besides, the experiment shows the first TM gap is partially overlapped by the second TE gap in gap pictures. This is helpful to format the absolute photonic band gaps and provides favorable theoretical basis for designing photonic communication material.

Band gap and electronic structure of MgSiN2

NASA Astrophysics Data System (ADS)

Quirk, J. B.; Râsander, M.; McGilvery, C. M.; Palgrave, R.; Moram, M. A.

2014-09-01

Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN2 is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN2 (indirect) and AlN (direct) using the Heyd-Scuseria-Ernzerhof approximation. Correction with respect to the experimental room-temperature band gap of AlN indicates that the true band gap of MgSiN2 is 6.2 eV. MgSiN2 has an additional direct gap of 6.3 eV at the Γ point.

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.

Compositional dependence of the band gap in Ga(NAsP) quantum well heterostructures

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

Jandieri, K., E-mail: kakhaber.jandieri@physik.uni-marburg.de; Ludewig, P.; Wegele, T.

We present experimental and theoretical studies of the composition dependence of the direct band gap energy in Ga(NAsP)/GaP quantum well heterostructures grown on either (001) GaP- or Si-substrates. The theoretical description takes into account the band anti-crossing model for the conduction band as well as the modification of the valence subband structure due to the strain resulting from the pseudomorphic epitaxial growth on the respective substrate. The composition dependence of the direct band gap of Ga(NAsP) is obtained for a wide range of nitrogen and phosphorus contents relevant for laser applications on Si-substrate.

Band gap scaling laws in group IV nanotubes.

PubMed

Wang, Chongze; Fu, Xiaonan; Guo, Yangyang; Guo, Zhengxiao; Xia, Congxin; Jia, Yu

2017-03-17

By using the first-principles calculations, the band gap properties of nanotubes formed by group IV elements have been investigated systemically. Our results reveal that for armchair nanotubes, the energy gaps at K points in the Brillouin zone decrease as 1/r scaling law with the radii (r) increasing, while they are scaled by -1/r 2  + C at Γ points, here, C is a constant. Further studies show that such scaling law of K points is independent of both the chiral vector and the type of elements. Therefore, the band gaps of nanotubes for a given radius can be determined by these scaling laws easily. Interestingly, we also predict the existence of indirect band gap for both germanium and tin nanotubes. Our new findings provide an efficient way to determine the band gaps of group IV element nanotubes by knowing the radii, as well as to facilitate the design of functional nanodevices.

Temperature effects on the band gaps of Lamb waves in a one-dimensional phononic-crystal plate (L).

PubMed

Cheng, Y; Liu, X J; Wu, D J

2011-03-01

This study investigates the temperature-tuned band gaps of Lamb waves in a one-dimensional phononic-crystal plate, which is formed by alternating strips of ferroelectric ceramic Ba(0.7)Sr(0.3)TiO(3) and epoxy. The sensitive and continuous temperature-tunability of Lamb wave band gaps is demonstrated using the analyses of the band structures and the transmission spectra. The width and position of Lamb wave band gaps shift prominently with variation of temperature in the range of 26 °C-50 °C. For example, the width of the second band gap increases from 0.066 to 0.111 MHz as the temperature is increased from 26 °C to 50 °C. The strong shift promises that the structure could be suitable for temperature-tuned multi-frequency Lamb wave filters. © 2011 Acoustical Society of America

Understanding band gaps of solids in generalized Kohn-Sham theory.

PubMed

Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas

2017-03-14

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.

Understanding band gaps of solids in generalized Kohn–Sham theory

PubMed Central

Perdew, John P.; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K. U.; Scheffler, Matthias; Scuseria, Gustavo E.; Henderson, Thomas M.; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas

2017-01-01

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn–Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations. PMID:28265085

H-fractal seismic metamaterial with broadband low-frequency bandgaps

NASA Astrophysics Data System (ADS)

Du, Qiujiao; Zeng, Yi; Xu, Yang; Yang, Hongwu; Zeng, Zuoxun

2018-03-01

The application of metamaterial in civil engineering to achieve isolation of a building by controlling the propagation of seismic waves is a substantial challenge because seismic waves, a superposition of longitudinal and shear waves, are more complex than electromagnetic and acoustic waves. In this paper, we design a broadband seismic metamaterial based on H-shaped fractal pillars and report numerical simulation of band structures for seismic surface waves propagating. Comparative study on the band structures of H-fractal seismic metamaterials with different levels shows that a new level of fractal structure creates new band gap, widens the total band gaps and shifts the same band gap towards lower frequencies. Moreover, the vibration modes for H-fractal seismic metamaterials are computed and analyzed to clarify the mechanism of widening band gaps. A numerical investigation of seismic surface waves propagation on a 2D array of fractal unit cells on the surface of semi-infinite substrate is proposed to show the efficiency of earthquake shielding in multiple complete band gaps.

Energy band gap and optical transition of metal ion modified double crossover DNA lattices.

PubMed

Dugasani, Sreekantha Reddy; Ha, Taewoo; Gnapareddy, Bramaramba; Choi, Kyujin; Lee, Junwye; Kim, Byeonghoon; Kim, Jae Hoon; Park, Sung Ha

2014-10-22

We report on the energy band gap and optical transition of a series of divalent metal ion (Cu(2+), Ni(2+), Zn(2+), and Co(2+)) modified DNA (M-DNA) double crossover (DX) lattices fabricated on fused silica by the substrate-assisted growth (SAG) method. We demonstrate how the degree of coverage of the DX lattices is influenced by the DX monomer concentration and also analyze the band gaps of the M-DNA lattices. The energy band gap of the M-DNA, between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), ranges from 4.67 to 4.98 eV as judged by optical transitions. Relative to the band gap of a pristine DNA molecule (4.69 eV), the band gap of the M-DNA lattices increases with metal ion doping up to a critical concentration and then decreases with further doping. Interestingly, except for the case of Ni(2+), the onset of the second absorption band shifts to a lower energy until a critical concentration and then shifts to a higher energy with further increasing the metal ion concentration, which is consistent with the evolution of electrical transport characteristics. Our results show that controllable metal ion doping is an effective method to tune the band gap energy of DNA-based nanostructures.

Parametric investigation of nano-gap thermophotovoltaic energy conversion

NASA Astrophysics Data System (ADS)

Lau, Japheth Z.-J.; Bong, Victor N.-S.; Wong, Basil T.

2016-03-01

Nano-gap thermophotovoltaic energy converters have the potential to be excellent generators of electrical power due to the near-field radiative effect which enhances the transfer of energy from one medium to another. However, there is still much to learn about this new form of energy converter. This paper seeks to investigate three parameters that affect the performance of nano-gap thermophotovoltaic devices: the emitter material, the thermophotovoltaic cell material, and the cell thickness. Furthermore, the temperature profiles in insulated thin films (cells exposed to below-band gap near-field radiation) are analysed. It was discovered that an effective emitter material is one that has a high generalised emissivity value and is also able to couple with the TPV cell material through surface polaritons while a cell material's electrical properties and its thickness has heavy bearing on its internal quantum efficiency. In regards to the temperature profile, the heat-flux absorbed causes a rise in temperature across the thin film, but is insufficient to generate a temperature gradient across the film.

P and n-type microcrystalline semiconductor alloy material including band gap widening elements, devices utilizing same

DOEpatents

Guha, Subhendu; Ovshinsky, Stanford R.

1988-10-04

An n-type microcrystalline semiconductor alloy material including a band gap widening element; a method of fabricating p-type microcrystalline semiconductor alloy material including a band gap widening element; and electronic and photovoltaic devices incorporating said n-type and p-type materials.

The temperature-dependency of the optical band gap of ZnO measured by electron energy-loss spectroscopy in a scanning transmission electron microscope

NASA Astrophysics Data System (ADS)

Granerød, Cecilie S.; Galeckas, Augustinas; Johansen, Klaus Magnus; Vines, Lasse; Prytz, Øystein

2018-04-01

The optical band gap of ZnO has been measured as a function of temperature using Electron Energy-Loss Spectroscopy (EELS) in a (Scanning) Transmission Electron Microscope ((S)TEM) from approximately 100 K up towards 1000 K. The band gap narrowing shows a close to linear dependency for temperatures above 250 K and is accurately described by Varshni, Bose-Einstein, Pässler and Manoogian-Woolley models. Additionally, the measured band gap is compared with both optical absorption measurements and photoluminescence data. STEM-EELS is here shown to be a viable technique to measure optical band gaps at elevated temperatures, with an available temperature range up to 1500 K and the benefit of superior spatial resolution.

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

Theoretical study of nitride short period superlattices

NASA Astrophysics Data System (ADS)

Gorczyca, I.; Suski, T.; Christensen, N. E.; Svane, A.

2018-02-01

Discussion of band gap behavior based on first principles calculations of electronic band structures for various short period nitride superlattices is presented. Binary superlattices, as InN/GaN and GaN/AlN as well as superlattices containing alloys, as InGaN/GaN, GaN/AlGaN, and GaN/InAlN are considered. Taking into account different crystallographic directions of growth (polar, semipolar and nonpolar) and different strain conditions (free-standing and pseudomorphic) all the factors influencing the band gap engineering are analyzed. Dependence on internal strain and lattice geometry is considered, but the main attention is devoted to the influence of the internal electric field and the hybridization of well and barrier wave functions. The contributions of these two important factors to band gap behavior are illustrated and estimated quantitatively. It appears that there are two interesting ranges of layer thicknesses; in one (few atomic monolayers in barriers and wells) the influence of the wave function hybridization is dominant, whereas in the other (layers thicker than roughly five to six monolayers) dependence of electric field on the band gaps is more important. The band gap behavior in superlattices is compared with the band gap dependence on composition in the corresponding ternary and quaternary alloys. It is shown that for superlattices it is possible to exceed by far the range of band gap values, which can be realized in ternary alloys. The calculated values of the band gaps are compared with the photoluminescence emission energies, when the corresponding data are available. Finally, similarities and differences between nitride and oxide polar superlattices are pointed out by comparison of wurtzite GaN/AlN and ZnO/MgO.

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.

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.

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

Band Structure Engineering of Cs2AgBiBr6 Perovskite through Order-Disordered Transition: A First-Principle Study.

PubMed

Yang, Jingxiu; Zhang, Peng; Wei, Su-Huai

2018-01-04

Cs 2 AgBiBr 6 was proposed as one of the inorganic, stable, and nontoxic replacements of the methylammonium lead halides (CH 3 NH 3 PbI 3 , which is currently considered as one of the most promising light-harvesting material for solar cells). However, the wide indirect band gap of Cs 2 AgBiBr 6 suggests that its application in photovoltaics is limited. Using the first-principle calculation, we show that by controlling the ordering parameter at the mixed sublattice, the band gap of Cs 2 AgBiBr 6 can vary continuously from a wide indirect band gap of 1.93 eV for the fully ordered double-perovskite structure to a small pseudodirect band gap of 0.44 eV for the fully random alloy. Therefore, one can achieve better light absorption simply by controlling the growth temperature and thus the ordering parameters and band gaps. We also show that controlled doping in Cs 2 AgBiBr 6 can change the energy difference between ordered and disordered Cs 2 AgBiBr 6 , thus providing further control of the ordering parameters and the band gaps. Our study, therefore, provides a novel approach to carry out band structure engineering in the mixed perovskites for optoelectronic applications.

Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Nanocomposites

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

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng

2011-01-01

We elucidate the fundamental physics of nanoscale dopants in narrow band-gap thermoelectric nanocomposites XPbmYTe2+m (X=Ag,Na; Y=Sb,Bi) using first-principles calculations. Our re- sults unveil distinct band-structure modulations, most notably a sizable band-gap widening driven by nanodopant-induced lattice strain and a band split-off at the conduction band minimum caused by the spin-orbit interaction of the dopant Sb or Bi atoms. Boltzmann transport calculations demon- strate that these band modulations have significant but competing effects on high-temperature elec- tron transport behavior. These results offer insights for understanding recent experimental findings and suggest principles for optimizing thermoelectric properties of narrow band-gap semiconductors.

Band structures of TiO2 doped with N, C and B*

PubMed Central

Xu, Tian-Hua; Song, Chen-Lu; Liu, Yong; Han, Gao-Rong

2006-01-01

This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of impurity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of impurity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing. PMID:16532532

The wave attenuation mechanism of the periodic local resonant metamaterial

NASA Astrophysics Data System (ADS)

Chang, I.-Ling; Liang, Zhen-Xian; Kao, Hao-Wei; Chang, Shih-Hsiang; Yang, Chih-Ying

2018-01-01

This research discusses the wave propagation behavior and attenuation mechanism of the elastic metamaterial with locally resonant sub-structure. The dispersion relation of the single resonance system, i.e., periodic spring mass system with sub-structure, could be derived based on lattice dynamics and the band gap could be easily identified. The dynamically equivalent properties, i.e., mass and elastic property, of the single resonance system are derived and found to be frequency dependent. Negative effective properties are found in the vicinity of the local resonance. It is examined whether the band gap always coincides with the frequency range of negative effective properties. The wave attenuation mechanism and the characteristic dynamic behavior of the elastic metamaterial are also studied from the energy point of view. From the analysis, it is clarified that the coupled Bragg-resonance band gap is much wider than the narrow-banded local resonance and the corresponding effective material properties at band gap could be either positive or negative. However, the band gap is totally overlapping with the frequency range of negative effective properties for the metamaterial with band gap purely caused by local resonance. The presented analysis can be extended to other forms of elastic metamaterials involving periodic resonator structures.

Band Gaps for Elastic Wave Propagation in a Periodic Composite Beam Structure Incorporating Microstructure and Surface Energy Effects

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

Zhang, G. Y.; Gao, X. -L.; Bishop, J. E.

Here, a new model for determining band gaps for elastic wave propagation in a periodic composite beam structure is developed using a non-classical Bernoulli–Euler beam model that incorporates the microstructure, surface energy and rotational inertia effects. The Bloch theorem and transfer matrix method for periodic structures are employed in the formulation. The new model reduces to the classical elasticity-based model when both the microstructure and surface energy effects are not considered. The band gaps predicted by the new model depend on the microstructure and surface elasticity of each constituent material, the unit cell size, the rotational inertia, and the volumemore » fraction. To quantitatively illustrate the effects of these factors, a parametric study is conducted. The numerical results reveal that the band gap predicted by the current non-classical model is always larger than that predicted by the classical model when the beam thickness is very small, but the difference is diminishing as the thickness becomes large. Also, it is found that the first frequency for producing the band gap and the band gap size decrease with the increase of the unit cell length according to both the current and classical models. In addition, it is observed that the effect of the rotational inertia is larger when the exciting frequency is higher and the unit cell length is smaller. Furthermore, it is seen that the volume fraction has a significant effect on the band gap size, and large band gaps can be obtained by tailoring the volume fraction and material parameters.« less

Design of phononic band gaps in functionally graded piezocomposite materials by using topology optimization

NASA Astrophysics Data System (ADS)

Vatanabe, Sandro L.; Silva, Emílio C. N.

2011-04-01

One of the properties of composite materials is the possibility of having phononic band gaps, within which sound and vibrations at certain frequencies do not propagate. These materials are called Phononic Crystals (PCs). PCs with large band gaps are of great interest for many applications, such as transducers, elastic/ acoustic filters, noise control, and vibration shields. Most of previous works concentrates on PCs made of elastic isotropic materials; however, band gaps can be enlarged by using non-isotropic materials, such as piezoelectric materials. Since the main property of PCs is the presence of band gaps, one possible way to design structures which have a desired band gap is through Topology Optimization Method (TOM). TOM is a computational technique that determines the layout of a material such that a prescribed objective is maximized. Functionally Graded Materials (FGM) are composite materials whose properties vary gradually and continuously along a specific direction within the domain of the material. One of the advantages of applying the FGM concept to TOM is that it is not necessary a discrete 0-1 result, once the material gradation is part of the solution. Therefore, the interpretation step becomes easier and the dispersion diagram obtained from the optimization is not significantly modified. In this work, the main objective is to optimize the position and width of piezocomposite materials band gaps. Finite element analysis is implemented with Bloch-Floquet theory to solve the dynamic behavior of two-dimensional functionally graded unit cells. The results demonstrate that phononic band gaps can be designed by using this methodology.

Band Gaps for Elastic Wave Propagation in a Periodic Composite Beam Structure Incorporating Microstructure and Surface Energy Effects

DOE PAGES

Zhang, G. Y.; Gao, X. -L.; Bishop, J. E.; ...

2017-11-20

Here, a new model for determining band gaps for elastic wave propagation in a periodic composite beam structure is developed using a non-classical Bernoulli–Euler beam model that incorporates the microstructure, surface energy and rotational inertia effects. The Bloch theorem and transfer matrix method for periodic structures are employed in the formulation. The new model reduces to the classical elasticity-based model when both the microstructure and surface energy effects are not considered. The band gaps predicted by the new model depend on the microstructure and surface elasticity of each constituent material, the unit cell size, the rotational inertia, and the volumemore » fraction. To quantitatively illustrate the effects of these factors, a parametric study is conducted. The numerical results reveal that the band gap predicted by the current non-classical model is always larger than that predicted by the classical model when the beam thickness is very small, but the difference is diminishing as the thickness becomes large. Also, it is found that the first frequency for producing the band gap and the band gap size decrease with the increase of the unit cell length according to both the current and classical models. In addition, it is observed that the effect of the rotational inertia is larger when the exciting frequency is higher and the unit cell length is smaller. Furthermore, it is seen that the volume fraction has a significant effect on the band gap size, and large band gaps can be obtained by tailoring the volume fraction and material parameters.« less

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.

Optical band gap of thermally deposited Ge-S-Ga thin films

NASA Astrophysics Data System (ADS)

Rana, Anjli; Heera, Pawan; Singh, Bhanu Pratap; Sharma, Raman

2018-05-01

Thin films of Ge20S80-xGax glassy alloy, obtained from melt quenching technique, were deposited on the glass substrate by thermal evaporation technique under a high vacuum conditions (˜ 10-5 Torr). Absorption spectrum fitting method (ASF) is employed to obtain the optical band gap from absorption spectra. This method requires only the measurement of the absorption spectrum of the sample. The width of the band tail was also determined. Optical band gap computed from absorption spectra is found to decrease with an increase in Ga content. The evaluated optical band gap (Eg) is in well agreement with the theoretically predicted Eg and obtained from transmission spectra.

Strain-induced optical band gap variation of SnO 2 films

DOE PAGES

Rus, Stefania Florina; Ward, Thomas Zac; Herklotz, Andreas

2016-06-29

In this paper, thickness dependent strain relaxation effects are utilized to study the impact of crystal anisotropy on the optical band gap of epitaxial SnO 2 films grown by pulsed laser deposition on (0001)-oriented sapphire substrates. An X-ray diffraction analysis reveals that all films are under tensile biaxial in-plane strain and that strain relaxation occurs with increasing thickness. Variable angle spectroscopic ellipsometry shows that the optical band gap of the SnO 2 films continuously increases with increasing film thickness. This increase in the band gap is linearly related to the strain state of the films, which indicates that the mainmore » origin of the band gap change is strain relaxation. The experimental observation is in excellent agreement with results from density functional theory for biaxial in-plane strain. Our research demonstrates that strain is an effective way to tune the band gap of SnO 2 films and suggests that strain engineering is an appealing route to tailor the optical properties of oxide semiconductors.« less

Band gap engineering of BC2N for nanoelectronic applications

NASA Astrophysics Data System (ADS)

Lim, Wei Hong; Hamzah, Afiq; Ahmadi, Mohammad Taghi; Ismail, Razali

2017-12-01

The BC2N as an example of boron-carbon-nitride (BCN), has the analogous structure as the graphene and boron nitride. It is predicted to have controllable electronic properties. Therefore, the analytical study on the engineer-able band gap of the BC2N is carried out based on the schematic structure of BC2N. The Nearest Neighbour Tight Binding (NNTB) model is employed with the dispersion relation and the density of state (DOS) as the main band gap analysing parameter. The results show that the hopping integrals having the significant effect on the band gap, band structure and DOS of BC2N nanowire (BC2NNW) need to be taken into consideration. The presented model indicates consistent trends with the published computational results around the Dirac points with the extracted band gap of 0.12 eV. Also, it is distinguished that wide energy gap of boron nitride (BN) is successfully narrowed by this carbon doped material which assures the application of BC2N on the nanoelectronics and optoelectronics in the near future.

Hydrogen passivation of polycrystalline silicon thin films

NASA Astrophysics Data System (ADS)

Scheller, L.-P.; Weizman, M.; Simon, P.; Fehr, M.; Nickel, N. H.

2012-09-01

The influence of post-hydrogenation on the electrical and optical properties of solid phase crystallized polycrystalline silicon (poly-Si) was examined. The passivation of grain-boundary defects was measured as a function of the passivation time. The silicon dangling-bond concentration decreases with increasing passivation time due to the formation of Si-H complexes. In addition, large H-stabilized platelet-like clusters are generated. The influence of H on the electrical properties was investigated using temperature dependent conductivity and Hall-effect measurements. For poly-Si on Corning glass, the dark conductivity decreases upon hydrogenation, while it increases when the samples are fabricated on silicon-nitride covered Borofloat glass. Hall-effect measurements reveal that for poly-Si on Corning glass the hole concentration and the mobility decrease upon post-hydrogenation, while a pronounced increase is observed for poly-Si on silicon-nitride covered Borofloat glass. This indicates the formation of localized states in the band gap, which is supported by sub band-gap absorption measurments. The results are discussed in terms of hydrogen-induced defect passivation and generation mechanisms.

Flexural wave suppression by an elastic metamaterial beam with zero bending stiffness

NASA Astrophysics Data System (ADS)

Zhang, Yong Yan; Wu, Jiu Hui; Hu, Guang Zhong; Wang, Yu Chun

2017-04-01

In this paper, different from Bragg scattering or local resonance mechanisms, a novel mechanism of an ultra-low-frequency broadband for flexural waves propagating in a one-dimensional elastic metamaterial beam with zero bending stiffness is proposed, which consists of periodic hinge-linked blocks. The dispersion relationship of this kind of metamaterial beam is derived and analyzed, from which we find that these hinge-linked blocks can produce the zero bending stiffness. Thus, the flexural waves within the metamaterial beam can be suppressed, and an ultra-low-frequency wide band-gap is formed in which the first branch is generated by the zero bending spring and the second branch by the negative velocity of the metamaterial beam. Numerical results show that the elastic metamaterial beams with zero bending stiffness can indeed generate an ultra-low-frequency wide band gap even starting from almost zero frequency, such as from 0 Hz to 525 Hz in our structure. Therefore, the puzzle of realizing an ultra-low-frequency broadband of flexural waves may have been better solved, which could be applied in controlling ultra-low-frequency elastic waves in engineering.

On the way to the creation of next generation photoactive materials.

PubMed

Emeline, A V; Kuznetsov, V N; Ryabchuk, V K; Serpone, N

2012-11-01

Transition from first- to second-generation photocatalysts has followed the notion that greater absorption of light in the visible region would yield greater spectral sensitivity and greater photoactivity. Though a promising strategy, in practice, it did not meet expectation because of various side issues, which in many cases has led to loss of photoactivity and chemical reactivity. This article examines some earlier notions that arose from applications of different metal oxides (e.g., TiO(2), ZnO, MgO among others) that made these oxides good photocatalysts in many processes. Phenomena that proved relevant in developing next generation photoactive materials are considered: the dependence of the activity of photocatalysts on the band gap energy, the spectral variations of the activity of photoactive materials, and the spectral variations of selectivity of photoactive materials. The tendency to decrease the energy of actinic photons through doping in forming second-generation photocatalysts is completely opposite the fundamental observation in first-generation photocatalysts whereby the activity increased with increasing band gap energy. Extension of spectral sensitivity of second-generation photoactive materials also caused a decrease of their photoactivity; hence, some notions are reconsidered to produce next(third) generation photoactive materials. The article proposes the following concepts to develop next generation photocatalysts: (1) multi(two)-photon excitation of photoactive materials with lower energy photons to achieve the same excited state as with higher energy photons, (2) utilization of heterojunctions to drive electronic processes in the desired direction, and (3) selective photoexcitation of localized electronic states to gain better selectivity.

Dual-band microstrip patch antenna based on metamaterial refractive surface

NASA Astrophysics Data System (ADS)

Salhi, Ridha; Labidi, Mondher; Boujemaa, Mohamed Ali; Choubani, Fethi

2017-06-01

In this paper, we present a new design of microstrip patch antenna based on metamaterial refractive surface (MRS). By optimizing the air gap between the MRS layer and the patch antenna to be 7 mm, the band width and the gain of the proposed antenna are significantly enhanced. The proposed prototype presents a dual band antenna. The center frequency for the first band is 2.44 GHz and the generated bandwidth is 25 MHz. The second band has a center frequency of 2.8 GHz and with a bandwidth of 50 MHz. The simulation results are analyzed and discussed in terms of return loss, gain and radiation pattern using electromagnetic simulator software. Finally, the designed dual band antenna is fabricated and different measurement results are performed and compared with simulation results in order to validate its performances. The proposed antenna supports WiBro (wireless broadband), ISM, WiFi, Bluetooth, WiMAX and radars services.

Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M =Al ,Ga ,In )

NASA Astrophysics Data System (ADS)

Sabino, Fernando P.; Besse, Rafael; Oliveira, Luiz Nunes; Wei, Su-Huai; Da Silva, Juarez L. F.

2015-11-01

Good transparent conducting oxides (TCOs), such as In2O3 :Sn (ITO), usually combine large optical band gaps, essential for high transparency, with relatively small fundamental band gaps due to low conduction-band minima, which favor n -type doping and enhance the electrical conductivity. It has been understood that the optical band gaps are wider than the fundamental band gaps because optical transitions between the band-edge states are forbidden. The mechanism blocking such transitions, which can play a crucial role in the designing of alternative TCOs, nonetheless remains obscure. Here, based on first-principles density functional theory calculations and symmetry analysis of three oxides, M2O3 (M =Al ,Ga ,In ), we identify the physical origin of the gap disparities. Three conditions are necessary: (1) the crystal structure must have global inversion symmetry; (2) in order to belong to the Ag or A1 g irreducible representations, the states at the conduction-band minimum must have cation and oxygen s character; (3) in order to have g parity, the oxygen p orbitals constituting the states near the valence-band maximum must be strongly coupled to the cation d orbitals. Under these conditions, optical excitations across the fundamental gap will be forbidden. The three criteria explain the trends in the M2O3 (M =Al,Ga,In) sequence, in particular, explaining why In2O3 in the bixbyite structure yields the highest figure of merit. Our study provides guidelines expected to be instrumental in the search for new TCO materials.

Photocatalytic property and structural stability of CuAl-based layered double hydroxides

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

Lv, Ming; Liu, Haiqiang, E-mail: Liuhaiqiang1980@126.com

2015-07-15

Three types of CuMAl layered double hydroxides (LDHs, M=Mg, Zn, Ni) were successfully synthesized by coprecipitation. Powder X-ray diffraction (XRD), inductively coupled plasma atomic emission spectrometry (ICP-AES) and UV–Vis diffuse reflectance spectrum (UV–vis) were used to confirm the formation of as-synthesized solids with good crystal structure. The photocatalytic activity of those LDH materials for CO{sub 2} reduction under visible light was investigated. The experimental results show that CuNiAl-LDHs with narrowest band gap and largest surface areas behave highest efficiency for methanol generation under visible light compared with CuMgAl-LDHs and CuZnAl-LDHs. The CuNiAL-LDH showed high yield for methanol production i.e. 0.210more » mmol/g h, which was high efficient. In addition, the influence of the different M{sup 2+} on the structures and stability of the CuMAl-LDHs was also investigated by analyzing the geometric parameters, electronic arrangement, charge populations, hydrogen-bonding, and binding energies by density functional theory (DFT) analysis. The theoretical calculation results show that the chemical stability of LDH materials followed the order of CuMgAl-LDHs>CuZnAl-LDHs>CuNiAl-LDHs, which is just opposite with the photocatalytic activity and band gaps of three materials. - Graphical abstract: The host–guest calculation models and XRD patterns of CuMAl-LDHs: CuMgAl-LDHs (a), CuZnAl-LDHs (b) and CuNiAl-LDHs (c). - Highlights: • Three types of CuMAl layered double hydroxides (LDHs, M=Mg, Zn, Ni) has been synthesized. • CuMgNi shows narrower band gap and more excellent textural properties than other LDHs. • The band gap: CuMgAl« less

Nature of the Band Gap and Origin of the Electro-/Photo-Activity of Co3O4

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

Qiao, L.; Xiao, Haiyan Y.; Meyer, H. M.

2013-08-21

Co3O4 exhibits intriguing physical, chemical and catalytic properties and has demonstrated great potential for next-generation renewable energy applications. These interesting properties and promising applications are underpinned by its electronic structure and optical properties, which are unfortunately poorly understood and the subject of considerable debate over many years. Here, we unveil a consistent electronic structural description of Co3O4 by synergetic infrared optical and in situ photoemission spectroscopy as well as standard density functional theory calculations. In contrast to previous assumptions, we demonstrate a much smaller fundamental band gap, which is directly related to its efficient electro-/photoactivity. The present results may helpmore » to advance the fundamental understanding and provide guidance for the use of oxidematerials in photocatalysis and solar applications.« less

Properties of entangled photon pairs generated in one-dimensional nonlinear photonic-band-gap structures

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

Perina, Jan Jr.; Centini, Marco; Sibilia, Concita

We have developed a rigorous quantum model of spontaneous parametric down-conversion in a nonlinear 1D photonic-band-gap structure based upon expansion of the field into monochromatic plane waves. The model provides a two-photon amplitude of a created photon pair. The spectra of the signal and idler fields, their intensity profiles in the time domain, as well as the coincidence-count interference pattern in a Hong-Ou-Mandel interferometer are determined both for cw and pulsed pumping regimes in terms of the two-photon amplitude. A broad range of parameters characterizing the emitted down-converted fields can be used. As an example, a structure composed of 49more » layers of GaN/AlN is analyzed as a suitable source of photon pairs having high efficiency.« less

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

Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu

Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range frommore » −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.« less

Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

DOE PAGES

Jahangir-Moghadam, Mohammadreza; Ahmadi-Majlan, Kamyar; Shen, Xuan; ...

2015-02-09

The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to integrating the functionalities of oxides onto semiconductors is controlling the band alignment at interfaces between the two materials. Here we apply principles of band gap engineering traditionally used at heterojunctions between conventional semiconductors to control the band offset between a single crystalline oxide and a semiconductor. Reactive molecular beam epitaxy is used to realize atomically abrupt and structurally coherent interfaces between SrZr xTi 1-xO₃ and Ge, in which the band gap of the former is enhanced with Zr content x.more » We present structural and electrical characterization of SrZr xTi 1-xO₃-Ge heterojunctions and demonstrate a type-I band offset can be achieved. These results demonstrate that band gap engineering can be exploited to realize functional semiconductor crystalline oxide heterojunctions.« less

Safe and simple detection of sparse hydrogen by Pd-Au alloy/air based 1D photonic crystal sensor

NASA Astrophysics Data System (ADS)

Mitra, S.; Biswas, T.; Chattopadhyay, R.; Ghosh, J.; Bysakh, S.; Bhadra, S. K.

2016-11-01

A simple integrated hydrogen sensor using Pd-Au alloy/air based one dimensional photonic crystal with an air defect layer is theoretically modeled. Structural parameters of the photonic crystal are delicately scaled to generate photonic band gap frequencies in a visible spectral regime. An optimized defect thickness permits a localized defect mode operating at a frequency within the photonic band gap region. Hydrogen absorption causes modification in the band gap characteristics due to variation of refractive index and lattice parameters of the alloy. As a result, the transmission peak appeared due to the resonant defect state gets shifted. This peak shifting is utilized to detect sparse amount of hydrogen present in the surrounding environment. A theoretical framework is built to calculate the refractive index profile of hydrogen loaded alloy using density functional theory and Bruggeman's effective medium approximation. The calculated refractive index variation of Pd3Au alloy film due to hydrogen loading is verified experimentally by measuring the reflectance characteristics. Lattice expansion properties of the alloy are studied through X-ray diffraction analyses. The proposed structure shows about 3 nm red shift of the transmission peak for a rise of 1% atomic hydrogen concentration in the alloy.

Theoretical study on the photocatalytic properties of graphene oxide with single Au atom adsorption

NASA Astrophysics Data System (ADS)

Ju, Lin; Dai, Ying; Wei, Wei; Li, Mengmeng; Jin, Cui; Huang, Baibiao

2018-03-01

The photocatalytic properties of graphene oxide (GO) with single Au atom adsorption are studied via the first-principles calculations based on the density functional theory. The present study addresses the origin of enhancement in photocatalytic efficiency of GO derived from single Au atom depositing. Compared with the clean one, the work function of the single Au atom adsorbed GO is lowered due to the charge transfer from Au to GO, indicating enhanced surface activity. The Au atom plays as an electron trapping center and a mediating role in charge transfer from photon excited GO to target species. The photogenerated electron-hole pairs can be separated effectively. For the GO configuration with atomic Au dispersion, there are some states introduced in the band gap, which are predominantly composed of Au 6s states. Through the in-gap state, the photo-generated electron transfer from the valence band of clean GO to the conductive band more easily. In addition, the reduction of the gap in the system is also presented in the current work, which indicates that the single Au atom adsorption improves light absorption for the GO based photocatalyst. These theoretical results are valuable for the future applications of GO materials as photocatalyst for water splitting.

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.

Observation of a well-defined hybridization gap and in-gap states on the SmB6 (001) surface

NASA Astrophysics Data System (ADS)

Sun, Zhixiang; Maldonado, Ana; Paz, Wendel S.; Inosov, Dmytro S.; Schnyder, Andreas P.; Palacios, J. J.; Shitsevalova, Natalya Yu.; Filipov, Vladimir B.; Wahl, Peter

2018-06-01

The rise of topology in condensed-matter physics has generated strong interest in identifying novel quantum materials in which topological protection is driven by electronic correlations. Samarium hexaboride is a Kondo insulator for which it has been proposed that a band inversion between 5 d and 4 f bands gives rise to topologically protected surface states. However, unambiguous proof of the existence and topological nature of these surface states is still missing, and its low-energy electronic structure is still not fully established. Here we present a study of samarium hexaboride by ultralow-temperature scanning tunneling microscopy and spectroscopy. We obtain clear atomically resolved topographic images of the sample surface. Our tunneling spectra reveal signatures of a hybridization gap with a size of about 8 meV and with a reduction of the differential conductance inside the gap by almost half, and surprisingly, several strong resonances below the Fermi level. The spatial variations of the energy of the resonances point toward a microscopic variation of the electronic states by the different surface terminations. High-resolution tunneling spectra acquired at 100 mK reveal a splitting of the Kondo resonance, possibly due to the crystal electric field.

Numerical investigation of diffraction of acoustic waves by phononic crystals

NASA Astrophysics Data System (ADS)

Moiseyenko, Rayisa P.; Declercq, Nico F.; Laude, Vincent

2012-05-01

Diffraction as well as transmission of acoustic waves by two-dimensional phononic crystals (PCs) composed of steel rods in water are investigated in this paper. The finite element simulations were performed in order to compute pressure fields generated by a line source that are incident on a finite size PC. Such field maps are analyzed based on the complex band structure for the infinite periodic PC. Finite size computations indicate that the exponential decrease of the transmission at deaf frequencies is much stronger than that in Bragg band gaps.

Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice

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

Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu

2015-12-28

Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-orderings with up to 192 molecules in the simulation cell to account for proton-disorder. We find quantum zero-point vibrational corrections to the minimum electronic band gaps ranging from −1.5 to −1.7 eV, which leads to improved agreement between calculated and experimental band gaps. Anharmonic nuclear vibrations play a negligible role in determining the gaps. Deuterated ice has a smaller band-gap correction at zero-temperature of −1.2 to −1.4 eV. Vibrations reduce the differences between the electronic band gapsmore » of different proton-orderings from around 0.17 eV to less than 0.05 eV, so that the electronic band gaps of hexagonal and cubic ice are almost independent of the proton-ordering when quantum nuclear vibrations are taken into account. The comparatively small reduction in the band gap over the temperature range 0 − 240 K of around 0.1 eV does not depend on the proton ordering, or whether the ice is protiated or deuterated, or hexagonal, or cubic. We explain this in terms of the atomistic origin of the strong electron-phonon coupling in ice.« less

Imaging fluorescent nanoparticles to probe photoinduced charging of a semiconductor-solution interface.

PubMed

Peterson, Eric M; Harris, Joel M

2013-09-24

Optically transparent semiconductors allow simultaneous control of interfacial electrical potential and spectroscopic observation of chemistry near the electrode surface. Care must be taken, however, to avoid unwanted photoexcitation-induced charging of the semiconductor electrode that could influence the results. In this work, we investigate the in situ surface charging by photoexcitation well below the band gap of an optically transparent semiconductor, indium-tin oxide (ITO) electrode. Using total-internal-reflection fluorescence microscopy, the population of ~100-nm negatively charged carboxylate-polystyrene fluorescent nanoparticles at an ITO-aqueous solution interface could be monitored in situ. At positive applied potentials (~0.7 V versus Ag/AgCl), nanoparticles accumulate reversibly in the electrical double-layer of the ITO surface, and the interfacial nanoparticle populations increase with 488-nm excitation intensity. The potential sensitivity of nanoparticle population exhibited no dependence on excitation intensity, varied from 0.1 to 10 W cm(-2), while the onset potential for particle accumulation shifted by as much as 0.3 V. This shift in surface potential appears to be due to photoexcitation-induced charging of the ITO, even though the excitation radiation photon energy, ~2.4 eV, is well below the primary band gap of ITO, >3.5 eV. A kinetic model was developed to determine the photon order of electron-hole generation relative to the electron-hole recombination. The photoexcitation process was found to be first-order in photon flux, suggesting one-photon excitation of an indirect band gap or defect sites, rather than two-photon excitation into the direct band gap. A control experiment was conducted with red-fluorescent carboxylate-polystyrene particles that were counted using 647-nm excitation, where the photon energy is below the indirect band gap or defect site energy and where the optical absorption of the film vanishes. Red illumination between 1 and 15 W cm(-2) produced no detectable shifts in the onset accumulation potential, which is consistent with the negligible optical absorption of the ITO film at this longer wavelength.

Band gap tuning of amorphous Al oxides by Zr alloying

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

Canulescu, S., E-mail: stec@fotonik.dtu.dk; Schou, J.; Jones, N. C.

2016-08-29

The optical band gap and electronic structure of amorphous Al-Zr mixed oxides with Zr content ranging from 4.8 to 21.9% were determined using vacuum ultraviolet and X-ray absorption spectroscopy. The light scattering by the nano-porous structure of alumina at low wavelengths was estimated based on the Mie scattering theory. The dependence of the optical band gap of the Al-Zr mixed oxides on the Zr content deviates from linearity and decreases from 7.3 eV for pure anodized Al{sub 2}O{sub 3} to 6.45 eV for Al-Zr mixed oxides with a Zr content of 21.9%. With increasing Zr content, the conduction band minimum changes non-linearlymore » as well. Fitting of the energy band gap values resulted in a bowing parameter of ∼2 eV. The band gap bowing of the mixed oxides is assigned to the presence of the Zr d-electron states localized below the conduction band minimum of anodized Al{sub 2}O{sub 3}.« less

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.

Toward tunable band gap and tunable dirac point in bilayer graphene with molecular doping.

PubMed

Yu, Woo Jong; Liao, Lei; Chae, Sang Hoon; Lee, Young Hee; Duan, Xiangfeng

2011-11-09

The bilayer graphene has attracted considerable attention for potential applications in future electronics and optoelectronics because of the feasibility to tune its band gap with a vertical displacement field to break the inversion symmetry. Surface chemical doping in bilayer graphene can induce an additional offset voltage to fundamentally affect the vertical displacement field and the band gap opening in bilayer graphene. In this study, we investigate the effect of chemical molecular doping on band gap opening in bilayer graphene devices with single or dual gate modulation. Chemical doping with benzyl viologen molecules modulates the displacement field to allow the opening of a transport band gap and the increase of the on/off ratio in the bilayer graphene transistors. Additionally, Fermi energy level in the opened gap can be rationally controlled by the amount of molecular doping to obtain bilayer graphene transistors with tunable Dirac points, which can be readily configured into functional devices, such as complementary inverters.

Experimental evidence of locally resonant sonic band gap in two-dimensional phononic stubbed plates

NASA Astrophysics Data System (ADS)

Oudich, Mourad; Senesi, Matteo; Assouar, M. Badreddine; Ruzenne, Massimo; Sun, Jia-Hong; Vincent, Brice; Hou, Zhilin; Wu, Tsung-Tsong

2011-10-01

We provide experimental evidence of the existence of a locally resonant sonic band gap in a two-dimensional stubbed plate. Structures consisting of a periodic arrangement of silicone rubber stubs deposited on a thin aluminium plate were fabricated and characterized. Brillouin spectroscopy analysis is carried out to determine the elastic constants of the used rubber. The constants are then implemented in an efficient finite-element model that predicts the band structure and transmission to identify the theoretical band gap. We measure a complete sonic band gap for the out-of-plane Lamb wave modes propagating in various samples fabricated with different stub heights. Frequency domain measurements of full wave field and transmission are performed through a scanning laser Doppler vibrometer. A complete band gap from 1.9 to 2.6 kHz is showed using a sample with 6-mm stub diameter, 5-mm thickness, and 1-cm structure periodicity. Very good agreement between numerical and experimental results is obtained.

Multiple Exciton Generation in Colloidal Nanocrystals

PubMed Central

Smith, Charles; Binks, David

2013-01-01

In a conventional solar cell, the energy of an absorbed photon in excess of the band gap is rapidly lost as heat, and this is one of the main reasons that the theoretical efficiency is limited to ~33%. However, an alternative process, multiple exciton generation (MEG), can occur in colloidal quantum dots. Here, some or all of the excess energy is instead used to promote one or more additional electrons to the conduction band, potentially increasing the photocurrent of a solar cell and thereby its output efficiency. This review will describe the development of this field over the decade since the first experimental demonstration of multiple exciton generation, including the controversies over experimental artefacts, comparison with similar effects in bulk materials, and the underlying mechanisms. We will also describe the current state-of-the-art and outline promising directions for further development. PMID:28348283

Electronic structure in 1T-ZrS2 monolayer by strain

NASA Astrophysics Data System (ADS)

Xin, Qianqian; Zhao, Xu; Ma, Xu; Wu, Ninghua; Liu, Xiaomeng; Wei, Shuyi

2017-09-01

We report electronic structure of 1T-ZrS2 monolayer with biaxial strain from -10% to 15%, basing the first principles calculations. Our calculation results indicate that the band structure of ZrS2 monolayer was changed clearly. The location of conduction band minimum (CBM) and valence band maximum (VBM) changed with the variation of isotropic strain. At compressive strain, the location of CBM and VBM retains at M and Γ point, respectively. The band gap of ZrS2 monolayer decreases from 1.111 eV to 0 eV when compressive strain increases from 0% to -8%, which means that the ZrS2 monolayer turns to metal at -8% compressive strain. Under the tensile strain, the ZrS2 monolayer also retains be an indirect band gap semiconductor. The location of CBM moves from M to Γ point and the location of VBM moves along Γ-A-K-Γ direction. The band gap of ZrS2 monolayer firstly increases and then decreases and the biggest band gap is 1.577 eV at tensile strain 6%. We can see the compression strain is more effective than tensile strain in modulating band gap of 1T-ZrS2 monolayer.

Absolute band structure determination on naturally occurring rutile with complex chemistry: Implications for mineral photocatalysis on both Earth and Mars

NASA Astrophysics Data System (ADS)

Li, Yan; Xu, Xiaoming; Li, Yanzhang; Ding, Cong; Wu, Jing; Lu, Anhuai; Ding, Hongrui; Qin, Shan; Wang, Changqiu

2018-05-01

Rutile is the most common and stable form of TiO2 that ubiquitously existing on Earth and other terrestrial planets like Mars. Semiconducting mineral such as rutile-based photoredox reactions have been considered to play important roles in geological times. However, due to the inherent complexity in chemistry, the precision determination on band structure of natural rutile and the theoretical explanation on its solar-driven photochemistry have been hardly seen yet. Considering the multiple minor and trace elements in natural rutile, we firstly obtained the single-crystal crystallography, mineralogical composition and defects characteristic of the rutile sample by using both powder and single crystal X-ray diffraction, electron microprobe analysis and X-ray photoelectron spectroscopy. Then, the band gap was accurately determined by synchrotron-based O K-edge X-ray absorption and emission spectra, which was firstly applied to natural rutile due to its robustness on compositions and defects. The absolute band edges of the rutile sample was calculated by considering the electronegativity of the atoms, band gap and point of zero charge. Besides, after detecting the defect energy levels by photoluminescence spectra, we drew the schematic band structure of natural rutile. The band gap (2.7 eV) of natural rutile was narrower than that of synthetic rutile (3.0 eV), and the conduction and valence band edges of natural rutile at pH = pHPZC were determined to be -0.04 V and 2.66 V (vs. NHE), respectively. The defect energy levels located at nearly the middle position of the forbidden band. Further, we used theoretical calculations to verify the isomorphous substitution of Fe and V for Ti gave rise to the distortion of TiO6 octahedron and created vacancy defects in natural rutile. Based on density functional theory, the narrowed band gap was interpreted to the contribution of Fe-3d and V-3d orbits, and the defect energy state was formed by hybridization of O-2p and Fe/V/Ti-3d orbits in the forbidden band. Therefore, excitons can be created under visible light. The conduction band electrons and valence band holes enabled the photoreduction of CO2 to organic molecules (e.g., acetic acid and CH4) and photooxidative generation of oxidants (e.g., radOH, O2 and ClO4-) via rutile photocatalysis, respectively. This study underlies the capability of natural semiconducting minerals in solar energy utilization and the implications of their photocatalysis in both the origin of primitive life on Earth and formation of modern environments on Mars.

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

Mitkova, Maria; Butt, Darryl; Kozicki, Michael

For many decades, various radiation detecting material have been extensively researched, to find a better material or mechanism for radiation sensing. Recently, there is a growing need for a smaller and effective material or device that can perform similar functions of bulkier Geiger counters and other measurement options, which fail the requirement for easy, cheap and accurate radiation dose measurement. Here arises the use of thin film chalcogenide glass, which has unique properties of high thermal stability along with high sensitivity towards short wavelength radiation. The unique properties of chalcogenide glasses are attributed to the lone pair p-shell electrons, whichmore » provide some distinctive optical properties when compared to crystalline material. These qualities are derived from the energy band diagram and the presence of localized states in the band gap. Chalcogenide glasses have band tail states and localized states, along with the two band states. These extra states are primarily due to the lone pair electrons as well as the amorphous structure of the glasses. The localized states between the conductance band (CB) and valence band (VB) are primarily due to the presence of the lone pair electrons, while the band tail states are attributed to the Van der Waal's forces between layers of atoms [1]. Localized states are trap locations within the band gap where electrons from the valence band can hop into, in their path towards the conduction band. Tail states on the other hand are locations near the band gap edges and are known as Urbach tail states (Eu). These states are occupied with many electrons that can participate in the various transformations due to interaction with photons. According to Y. Utsugi et. al.[2], the electron-phonon interactions are responsible for the generation of the Urbach tails. These states are responsible for setting the absorption edge for these glasses and photons with energy near the band gap affect these states. We have studied the effect of x-rays and γ-rays, on thin film chalcogenide glasses and applied them in conjunction with film incorporating a silver source in a new type of radiation sensor for which we have an US patent application [3]. In this report, we give data about our studies regarding our designed radiation sensor along with the testing and performance at various radiation doses. These studies have been preceded by materials characterization research related to the compositional and structural characteristics of the active materials used in the radiation sensor design. During the work on the project, we collected a large volume of material since every experiment was repeated many times to verify the results. We conducted a comprehensive material research, analysis and discussion with the aim to understand the nature of the occurring effects, design different structures to harness these effects, generated models to aid in the understanding the effects, built different device structures and collected data to quantify device performance. These various aspects of our investigation have been detailed in previous quarterly reports. In this report, we present our main results and emphasize on the results pertaining to the core project goals materials development, sensor design and testing and with an emphasis on classifying the appropriate material and design for the optimal application. The report has three main parts: (i) Presentation of the main data; (ii) Bulleted summary of the most important results; (iii) List of the patent, journal publications, conference proceedings and conferences participation, occurring as a result of working on the project.« less

Valley polarization in silicene induced by circularly-polarized resonance light

NASA Astrophysics Data System (ADS)

Cao, Jie; Qi, Fenghua

2017-06-01

In the presence of circularly-polarized resonance light, silicene develops dynamical band gaps in its quasi-energy band structure. Using numerical calculations, our results show that the gap appearing at ħω/2, where ħω is the photon energy. More importantly, we find that these gaps are non-symmetric for two inequivalent valleys. Therefore we can introduce light-controlled valley polarization in these dynamical band gaps. Different valleytronic devices can be realized using this technique.

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu 3 N

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

Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.

The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300K. A direct gap of 1.68eV is associated with the absorption onset at 300K, which strengthens continuously and reaches a magnitude of 3.5 x 10 5cm -1 at 2.7eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24meV between 4.2 and 300K, giving an atypically small band-gap temperature coefficient dE g/dT of -0.082meV/K. Additionally,more » the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 -6K -1 below 80K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. Furthermore, as band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.« less

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu 3 N

DOE PAGES

Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.; ...

2017-03-06

The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300K. A direct gap of 1.68eV is associated with the absorption onset at 300K, which strengthens continuously and reaches a magnitude of 3.5 x 10 5cm -1 at 2.7eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24meV between 4.2 and 300K, giving an atypically small band-gap temperature coefficient dE g/dT of -0.082meV/K. Additionally,more » the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 -6K -1 below 80K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. Furthermore, as band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.« less

Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene.

PubMed

Wu, Zhi-Feng; Gao, Peng-Fei; Guo, Lei; Kang, Jun; Fang, Dang-Qi; Zhang, Yang; Xia, Ming-Gang; Zhang, Sheng-Li; Wen, Yu-Hua

2017-12-06

A traditional doping technique plays an important role in the band structure engineering of two-dimensional nanostructures. Since electron interaction is changed by doping, the optical and electrochemical properties could also be significantly tuned. In this study, density functional theory calculations have been employed to explore the structural stability, and electronic and optical properties of B-doped phosphorene. The results show that all B-doped phosphorenes are stable with a relatively low binding energy. Of particular interest is that these B-doped systems exhibit an indirect band gap, which is distinct from the direct one of pure phosphorene. Despite the different concentrations and configurations of B dopants, such indirect band gaps are robust. The screened hybrid density functional HSE06 predicts that the band gap of B-doped phosphorene is slightly smaller than that of pure phosphorene. Spatial charge distributions at the valence band maximum (VBM) and the conduction band minimum (CBM) are analyzed to understand the features of an indirect band gap. By comparison with pure phosphorene, B-doped phosphorenes exhibit strong anisotropy and intensity of optical absorption. Moreover, B dopants could enhance the stability of Li adsorption on phosphorene with less sacrifice of the Li diffusion rate. Our results suggest that B-doping is an effective way of tuning the band gap, enhancing the intensity of optical absorption and improving the performances of Li adsorption, which could promote potential applications in novel optical devices and lithium-ion batteries.

Achieving omnidirectional photonic band gap in sputter deposited TiO{sub 2}/SiO{sub 2} one dimensional photonic crystal

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

Jena, S., E-mail: shuvendujena9@gmail.com; Tokas, R. B.; Sarkar, P.

2015-06-24

The multilayer structure of TiO{sub 2}/SiO{sub 2} (11 layers) as one dimensional photonic crystal (1D PC) has been designed and then fabricated by using asymmetric bipolar pulse DC magnetron sputtering technique for omnidirectional photonic band gap. The experimentally measured photonic band gap (PBG) in the visible region is well matched with the theoretically calculated band structure (ω vs. k) diagram. The experimentally measured omnidirectional reflection band of 44 nm over the incident angle range of 0°-70° is found almost matching within the theoretically calculated band.

The Role of Work Function and Band Gap in Resistive Switching Behaviour of ZnTe Thin Films

NASA Astrophysics Data System (ADS)

Rowtu, Srinu; Sangani, L. D. Varma; Krishna, M. Ghanashyam

2018-02-01

Resistive switching behavior by engineering the electrode work function and band gap of ZnTe thin films is demonstrated. The device structures Au/ZnTe/Au, Au/ZnTe/Ag, Al/ZnTe/Ag and Pt/ZnTe/Ag were fabricated. ZnTe was deposited by thermal evaporation and the stoichiometry and band gap were controlled by varying the source-substrate distance. Band gap could be varied between 1.0 eV to approximately 4.0 eV with the larger band gap being attributed to the partial oxidation of ZnTe. The transport characteristics reveal that the low-resistance state is ohmic in nature which makes a transition to Poole-Frenkel defect-mediated conductivity in the high-resistance states. The highest R off-to- R on ratio achieved is 109. Interestingly, depending on stoichiometry, both unipolar and bipolar switching can be realized.

Dipole-allowed direct band gap silicon superlattices

PubMed Central

Oh, Young Jun; Lee, In-Ho; Kim, Sunghyun; Lee, Jooyoung; Chang, Kee Joo

2015-01-01

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding. PMID:26656482

Research on the effects of geometrical and material uncertainties on the band gap of the undulated beam

NASA Astrophysics Data System (ADS)

Li, Yi; Xu, Yanlong

2017-09-01

Considering uncertain geometrical and material parameters, the lower and upper bounds of the band gap of an undulated beam with periodically arched shape are studied by the Monte Carlo Simulation (MCS) and interval analysis based on the Taylor series. Given the random variations of the overall uncertain variables, scatter plots from the MCS are used to analyze the qualitative sensitivities of the band gap respect to these uncertainties. We find that the influence of uncertainty of the geometrical parameter on the band gap of the undulated beam is stronger than that of the material parameter. And this conclusion is also proved by the interval analysis based on the Taylor series. Our methodology can give a strategy to reduce the errors between the design and practical values of the band gaps by improving the accuracy of the specially selected uncertain design variables of the periodical structures.

Manipulating sonic band gaps at will: vibrational density of states in three-dimensional acoustic metamaterial composites

NASA Astrophysics Data System (ADS)

Terao, Takamichi

2018-04-01

Vibrational properties of elastic composites containing a mass-in-mass microstructure embedded in a solid matrix are numerically studied. Using a lattice model, we investigate the vibrational density of states in three-dimensional composite structures where resonant particles are randomly dispersed. By dispersing such particles in the system, a sonic band gap appears. It is confirmed that this band gap can be introduced in a desired frequency regime by changing the parameters of resonant particles and the frequency width of this band gap can be controlled by varying the concentration of the resonant particles to be dispersed. In addition, multiple sonic band gaps can be realized using different species of resonant particles. These results enable us to suggest an alternative method to fabricate devices that can inhibit the propagation of elastic waves with specific frequencies using acoustic metamaterials.

Spin-polarized two-dimensional t2 g electron gas: Ab initio study of EuO interface with oxygen-deficient SrTi O3

NASA Astrophysics Data System (ADS)

Gao, Lingyuan; Demkov, Alexander A.

2018-03-01

Using first-principles calculations we predict the existence of a spin-polarized two-dimensional electron gas (2DEG) at the interface of a ferromagnetic insulator EuO and oxygen-deficient SrTi O3 . The carriers are generated by oxygen vacancies in SrTi O3 near the interface and have predominantly Ti-t2 g orbital character. At the interface, the split-off dx y-derived conduction band of SrTi O3 is fully spin-polarized and the in-gap vacancy-induced state, found below the conduction-band edge, is aligned ferromagnetically with EuO. The calculations suggest a possible mechanism for generating spin-polarized 2DEG for spintronic applications.

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.

Sensitive detection of surface- and size-dependent direct and indirect band gap transitions in ferritin.

PubMed

Colton, J S; Erickson, S D; Smith, T J; Watt, R K

2014-04-04

Ferritin is a protein nano-cage that encapsulates minerals inside an 8 nm cavity. Previous band gap measurements on the native mineral, ferrihydrite, have reported gaps as low as 1.0 eV and as high as 2.5-3.5 eV. To resolve this discrepancy we have used optical absorption spectroscopy, a well-established technique for measuring both direct and indirect band gaps. Our studies included controls on the protein nano-cage, ferritin with the native ferrihydrite mineral, and ferritin with reconstituted ferrihydrite cores of different sizes. We report measurements of an indirect band gap for native ferritin of 2.140 ± 0.015 eV (579.7 nm), with a direct transition appearing at 3.053 ± 0.005 eV (406.1 nm). We also see evidence of a defect-related state having a binding energy of 0.220 ± 0.010 eV . Reconstituted ferrihydrite minerals of different sizes were also studied and showed band gap energies which increased with decreasing size due to quantum confinement effects. Molecules that interact with the surface of the mineral core also demonstrated a small influence following trends in ligand field theory, altering the native mineral's band gap up to 0.035 eV.

Designing Phononic Crystals with Wide and Robust Band Gaps

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

Jia, Zian; Chen, Yanyu; Yang, Haoxiang

Here, phononic crystals (PnCs) engineered to manipulate and control the propagation of mechanical waves have enabled the design of a range of novel devices, such as waveguides, frequency modulators, and acoustic cloaks, for which wide and robust phononic band gaps are highly preferable. While numerous PnCs have been designed in recent decades, to the best of our knowledge, PnCs that possess simultaneous wide and robust band gaps (to randomness and deformations) have not yet been reported. Here, we demonstrate that by combining the band-gap formation mechanisms of Bragg scattering and local resonances (the latter one is dominating), PnCs with widemore » and robust phononic band gaps can be established. The robustness of the phononic band gaps are then discussed from two aspects: robustness to geometric randomness (manufacture defects) and robustness to deformations (mechanical stimuli). Analytical formulations further predict the optimal design parameters, and an uncertainty analysis quantifies the randomness effect of each designing parameter. Moreover, we show that the deformation robustness originates from a local resonance-dominant mechanism together with the suppression of structural instability. Importantly, the proposed PnCs require only a small number of layers of elements (three unit cells) to obtain broad, robust, and strong attenuation bands, which offer great potential in designing flexible and deformable phononic devices.« less

Designing Phononic Crystals with Wide and Robust Band Gaps

DOE PAGES

Jia, Zian; Chen, Yanyu; Yang, Haoxiang; ...

2018-04-16

Here, phononic crystals (PnCs) engineered to manipulate and control the propagation of mechanical waves have enabled the design of a range of novel devices, such as waveguides, frequency modulators, and acoustic cloaks, for which wide and robust phononic band gaps are highly preferable. While numerous PnCs have been designed in recent decades, to the best of our knowledge, PnCs that possess simultaneous wide and robust band gaps (to randomness and deformations) have not yet been reported. Here, we demonstrate that by combining the band-gap formation mechanisms of Bragg scattering and local resonances (the latter one is dominating), PnCs with widemore » and robust phononic band gaps can be established. The robustness of the phononic band gaps are then discussed from two aspects: robustness to geometric randomness (manufacture defects) and robustness to deformations (mechanical stimuli). Analytical formulations further predict the optimal design parameters, and an uncertainty analysis quantifies the randomness effect of each designing parameter. Moreover, we show that the deformation robustness originates from a local resonance-dominant mechanism together with the suppression of structural instability. Importantly, the proposed PnCs require only a small number of layers of elements (three unit cells) to obtain broad, robust, and strong attenuation bands, which offer great potential in designing flexible and deformable phononic devices.« less

Band gap engineering for graphene by using Na{sup +} ions

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

Sung, S. J.; Lee, P. R.; Kim, J. G.

2014-08-25

Despite the noble electronic properties of graphene, its industrial application has been hindered mainly by the absence of a stable means of producing a band gap at the Dirac point (DP). We report a new route to open a band gap (E{sub g}) at DP in a controlled way by depositing positively charged Na{sup +} ions on single layer graphene formed on 6H-SiC(0001) surface. The doping of low energy Na{sup +} ions is found to deplete the π* band of graphene above the DP, and simultaneously shift the DP downward away from Fermi energy indicating the opening of E{sub g}.more » The band gap increases with increasing Na{sup +} coverage with a maximum E{sub g}≥0.70 eV. Our core-level data, C 1s, Na 2p, and Si 2p, consistently suggest that Na{sup +} ions do not intercalate through graphene, but produce a significant charge asymmetry among the carbon atoms of graphene to cause the opening of a band gap. We thus provide a reliable way of producing and tuning the band gap of graphene by using Na{sup +} ions, which may play a vital role in utilizing graphene in future nano-electronic devices.« less

Designing Phononic Crystals with Wide and Robust Band Gaps

NASA Astrophysics Data System (ADS)

Jia, Zian; Chen, Yanyu; Yang, Haoxiang; Wang, Lifeng

2018-04-01

Phononic crystals (PnCs) engineered to manipulate and control the propagation of mechanical waves have enabled the design of a range of novel devices, such as waveguides, frequency modulators, and acoustic cloaks, for which wide and robust phononic band gaps are highly preferable. While numerous PnCs have been designed in recent decades, to the best of our knowledge, PnCs that possess simultaneous wide and robust band gaps (to randomness and deformations) have not yet been reported. Here, we demonstrate that by combining the band-gap formation mechanisms of Bragg scattering and local resonances (the latter one is dominating), PnCs with wide and robust phononic band gaps can be established. The robustness of the phononic band gaps are then discussed from two aspects: robustness to geometric randomness (manufacture defects) and robustness to deformations (mechanical stimuli). Analytical formulations further predict the optimal design parameters, and an uncertainty analysis quantifies the randomness effect of each designing parameter. Moreover, we show that the deformation robustness originates from a local resonance-dominant mechanism together with the suppression of structural instability. Importantly, the proposed PnCs require only a small number of layers of elements (three unit cells) to obtain broad, robust, and strong attenuation bands, which offer great potential in designing flexible and deformable phononic devices.

Spectral features of the Stokes part of supercontinuum generated by femtosecond light pulses in selected oxide crystals: A comparative study

NASA Astrophysics Data System (ADS)

Macalik, B.; Kowalski, R. M.; Ryba-Romanowski, W.

2018-04-01

The peculiarities of the Stokes part of supercontinuum (SC) generated by femtosecond light pulses at wavelength 800 nm in single crystals of Gd2SiO5(GSO), Ca4GdO(BO3)3(GCOB), Gd3Ga5O12(GGG), LiTaO3 (LTO) and LuVO4 (LVO) were investigated. Spectral bandwidth and intensity of SC were measured as a function of energy of incident 100 fs pulses employing a grating spectrograph coupled with an InGaAs detector and spatial characteristics of the beam inside crystal samples were monitored perpendicularly to the direction of propagation and recorded using an optical microscope coupled with a camera. It was found that spectral widths of the Stokes part of SC increase markedly with increasing energy of incident pulses for all crystals under study. For fixed focusing conditions the spectral widths of generated SC in GSO, GCOB and GGG wide band-gap crystals are relatively large with cut-off wavelengths close to 1500 nm. Bandwidths of SC generated in LVO and LTO crystals, characterized by band-gaps Eg inferior to three times incident photon energy, are markedly smaller with cut-off wavelengths of 1300 nm and 1150 nm, respectively. Increase of incident pulse energy affects SC spectra giving rise to plateau-like regions stretching to ca 1000 nm.

Generation of tunable plasma photonic crystals in meshed dielectric barrier discharge

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

Wang, Yongjie; Dong, Lifang, E-mail: donglfhbu@163.com; Liu, Weibo

2014-07-15

Tunable superlattice plasma photonic crystals are obtained in a meshed dielectric barrier discharge. These plasma photonic crystals are composed of thin artificial lattices and thick self-organized lattices, and can be tuned easily by adjusting the applied voltage. A plasma photonic crystal with self-organized hexagonal lattice coupled to artificial square lattice is first realized. The dispersion relations of the square sublattices with different radii, which are recorded by an intensified charge-coupled device camera, are calculated. The results show that the thick square sublattice has the higher band edge frequencies and wider band widths. Band gaps of superlattice plasma photonic crystals aremore » actually temporal integrations of those of transient sublattices.« less

Zn-VI quasiparticle gaps and optical spectra from many-body calculations.

PubMed

Riefer, A; Weber, N; Mund, J; Yakovlev, D R; Bayer, M; Schindlmayr, Arno; Meier, C; Schmidt, W G

2017-06-01

The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the [Formula: see text] (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn-VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe-Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.

Residual stress dependant anisotropic band gap of various (hkl) oriented BaI{sub 2} films

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

Kumar, Pradeep; Gulia, Vikash; Vedeshwar, Agnikumar G., E-mail: agni@physics.du.ac.in, E-mail: agvedeshwar@gmail.com

2013-11-21

The thermally evaporated layer structured BaI{sub 2} grows in various completely preferred (hkl) film orientations with different growth parameters like film thickness, deposition rate, substrate temperature, etc. which were characterized by structural, morphological, and optical absorption measurements. Structural analysis reveals the strain in the films and the optical absorption shows a direct type band gap. The varying band gaps of these films were found to scale linearly with their strain. The elastic moduli and other constants were also calculated using Density Functional Theory (DFT) formalism implemented in WIEN2K code for converting the strain into residual stress. Films of different sixmore » (hkl) orientations show stress free anisotropic band gaps (2.48–3.43 eV) and both positive and negative pressure coefficients. The negative and positive pressure coefficients of band gap are attributed to the strain in I-I (or Ba-Ba or both) and Ba-I distances along [hkl], respectively. The calculated band gaps are also compared with those experimentally determined. The average pressure coefficient of band gap of all six orientations (−0.071 eV/GPa) found to be significantly higher than that calculated (−0.047 eV/GPa) by volumetric pressure dependence. Various these issues have been discussed with consistent arguments. The electron effective mass m{sub e}{sup *}=0.66m{sub 0} and the hole effective mass m{sub h}{sup *}=0.53m{sub 0} have been determined from the calculated band structure.« less

Next-generation all-silica coatings for UV applications

NASA Astrophysics Data System (ADS)

Melninkaitis, A.; Grinevičiūtė, L.; Abromavičius, G.; Mažulė, L.; Smalakys, L.; Pupka, E.; Š čiuka, M.; Buzelis, R.; Kičas, S.

2017-11-01

Band-gap and refractive index are known as fundamental properties determining intrinsic optical resistance of multilayer dielectric coatings. By considering this fact we propose novel approach to manufacturing of interference thin films, based on artificial nano-structures of modulated porosity embedded in high band-gap matrix. Next generation all-silica mirrors were prepared by GLancing Angle Deposition (GLAD) using electron beam evaporation. High reflectivity (HR) was achieved by tailoring the porosity of highly resistant silica material during the thin film deposition process. Furthermore, the proposed approach was also demonstrated to work well in case of anti-reflection (AR) coatings. Conventional HR HfO2 and SiO2 as well as AR Al2O3 and SiO2 multilayers produced by Ion Beam Sputtering (IBS) were used as reference coatings. Damage performance of experimental coatings was also analyzed. All-silica based GLAD approach resulted in significant improvement of intrinsic laser damage resistance properties if compared to conventional coatings. Besides laser damage testing, other characteristics of experimental coatings are analyzed and discussed - reflectance, surface roughness and optical scattering. We believe that reported concept can be expanded to virtually any design of thin film coatings thus opening a new way of next generation highly resistant thin films well suited for high power and UV laser applications.

Monolithic phononic crystals with a surface acoustic band gap from surface phonon-polariton coupling.

PubMed

Yudistira, D; Boes, A; Djafari-Rouhani, B; Pennec, Y; Yeo, L Y; Mitchell, A; Friend, J R

2014-11-21

We theoretically and experimentally demonstrate the existence of complete surface acoustic wave band gaps in surface phonon-polariton phononic crystals, in a completely monolithic structure formed from a two-dimensional honeycomb array of hexagonal shape domain-inverted inclusions in single crystal piezoelectric Z-cut lithium niobate. The band gaps appear at a frequency of about twice the Bragg band gap at the center of the Brillouin zone, formed through phonon-polariton coupling. The structure is mechanically, electromagnetically, and topographically homogeneous, without any physical alteration of the surface, offering an ideal platform for many acoustic wave applications for photonics, phononics, and microfluidics.

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.

Importance of doping, dopant distribution, and defects on electronic band structure alteration of metal oxide nanoparticles: Implications for reactive oxygen species.

PubMed

Saleh, Navid B; Milliron, Delia J; Aich, Nirupam; Katz, Lynn E; Liljestrand, Howard M; Kirisits, Mary Jo

2016-10-15

Metal oxide nanoparticles (MONPs) are considered to have the potency to generate reactive oxygen species (ROS), one of the key mechanisms underlying nanotoxicity. However, the nanotoxicology literature demonstrates a lack of consensus on the dominant toxicity mechanism(s) for a particular MONP. Moreover, recent literature has studied the correlation between band structure of pristine MONPs to their ability to introduce ROS and thus has downplayed the ROS-mediated toxicological relevance of a number of such materials. On the other hand, material science can control the band structure of these materials to engineer their electronic and optical properties and thereby is constantly modulating the pristine electronic structure. Since band structure is the fundamental material property that controls ROS-producing ability, band tuning via introduction of dopants and defects needs careful consideration in toxicity assessments. This commentary critically evaluates the existing material science and nanotoxicity literature and identifies the gap in our understanding of the role of important crystal structure features (i.e., dopants and defects) on MONPs' electronic structure alteration as well as their ROS-generation capability. Furthermore, this commentary provides suggestions on characterization techniques to evaluate dopants and defects on the crystal structure and identifies research needs for advanced theoretical predictions of their electronic band structures and ROS-generation abilities. Correlation of electronic band structure and ROS will not only aid in better mechanistic assessment of nanotoxicity but will be impactful in designing and developing ROS-based applications ranging from water disinfection to next-generation antibiotics and even cancer therapeutics. Copyright © 2016 Elsevier B.V. All rights reserved.

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

Carbon Nanotube Array for Infrared Detection

DTIC Science & Technology

2011-09-28

Scientific Progress Technology Transfer 1    Carbon Nanotube Array for Infrared Detection Final Report Jimmy Xu...devices. In contrast to photocarrier generation across a band gap, nature’s bolometers convert infrared radiation into heating of tissues thereby...been investigated. [5, 6] High TCR is, however, not the only important parameter for bolometric sensing. Heat capacity, thermal conductivity

Band gap and band offset of (GaIn)(PSb) lattice matched to InP

NASA Astrophysics Data System (ADS)

Köhler, F.; Böhm, G.; Meyer, R.; Amann, M.-C.

2005-07-01

Metastable (GaxIn1-x)(PySb1-y) layers were grown on (001) InP substrates by gas source molecular beam epitaxy. Low-temperature photoluminescence spectroscopy was applied to these heterostructures and revealed spatially indirect band-to-band recombination of electrons localized in the InP with holes in the (GaxIn1-x)(PySb1-y). In addition, samples with layer thicknesses larger than 100nm showed direct PL across the band gap of (GaxIn1-x)(PySb1-y). Band-gap energies and band offset energies of (GaxIn1-x)(PySb1-y) relative to InP were derived from these PL data. A strong bowing parameter was observed.

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.

Reducing support loss in micromechanical ring resonators using phononic band-gap structures

NASA Astrophysics Data System (ADS)

Hsu, Feng-Chia; Hsu, Jin-Chen; Huang, Tsun-Che; Wang, Chin-Hung; Chang, Pin

2011-09-01

In micromechanical resonators, energy loss via supports into the substrates may lead to a low quality factor. To eliminate the support loss, in this paper a phononic band-gap structure is employed. We demonstrate a design of phononic-crystal (PC) strips used to support extensional wine-glass mode ring resonators to increase the quality factor. The PC strips are introduced to stop elastic-wave propagation by the band-gap and deaf-band effects. Analyses of resonant characteristics of the ring resonators and the dispersion relations, eigenmodes, and transmission properties of the PC strips are presented. With the proposed resonator architecture, the finite-element simulations show that the leaky power is effectively reduced and the stored energy inside the resonators is enhanced simultaneously as the operating frequencies of the resonators are within the band gap or deaf bands. Realization of a high quality factor micromechanical ring resonator with minimized support loss is expected.

Electronic Structures of Free-Standing Nanowires made from Indirect Bandgap Semiconductor Gallium Phosphide

PubMed Central

Liao, Gaohua; Luo, Ning; Chen, Ke-Qiu; Xu, H. Q.

2016-01-01

We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)—a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and rectangular cross sections, and [111]-oriented GaP nanowires with hexagonal cross sections. Based on tight binding models, both the band structures and wave functions of the nanowires are calculated. For the [001]-oriented GaP nanowires, the bands show anti-crossing structures, while the bands of the [111]-oriented nanowires display crossing structures. Two minima are observed in the conduction bands, while the maximum of the valence bands is always at the Γ-point. Using double group theory, we analyze the symmetry properties of the lowest conduction band states and highest valence band states of GaP nanowires with different sizes and directions. The band state wave functions of the lowest conduction bands and the highest valence bands of the nanowires are evaluated by spatial probability distributions. For practical use, we fit the confinement energies of the electrons and holes in the nanowires to obtain an empirical formula. PMID:27307081

Band-Gap and Band-Edge Engineering of Multicomponent Garnet Scintillators from First Principles

NASA Astrophysics Data System (ADS)

Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; Jiang, Chao; Stanek, Christopher R.

2015-11-01

Complex doping schemes in R3 Al5 O12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium and gadolinium, the band gap is altered in a manner that facilitates the removal of deleterious electron trapping associated with cation antisite defects. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimum (CBM) or valence-band maximum (VBM). We consider two sets of compositions based on Lu3 B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5 O12 , where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure. We further show that certain dopants can be used to selectively modify only the CBM or the VBM. Specifically, Ga and In decrease the band gap by lowering the CBM, while As and Sb decrease the band gap by raising the VBM, the relative change in band gap is quantitatively validated by HDFT. These results demonstrate a powerful approach to quickly screen the impact of dopants on the electronic structure of scintillator compounds, identifying those dopants which alter the band edges in very specific ways to eliminate both electron and hole traps responsible for performance limitations. This approach should be broadly applicable for the optimization of electronic and optical performance for a wide range of compounds by tuning the VBM and CBM.

Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles

DOE PAGES

Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; ...

2015-11-24

Complex doping schemes in R 3Al 5O 12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium and gadolinium, the band gap is altered in a manner that facilitates the removal of deleterious electron trapping associated with cation antisite defects. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimummore » (CBM) or valence-band maximum (VBM). We consider two sets of compositions based on Lu 3B 5O 12 where B is Al, Ga, In, As, and Sb, and R 3Al 5O 12, where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure. We further show that certain dopants can be used to selectively modify only the CBM or the VBM. Specifically, Ga and In decrease the band gap by lowering the CBM, while As and Sb decrease the band gap by raising the VBM, the relative change in band gap is quantitatively validated by HDFT. These results demonstrate a powerful approach to quickly screen the impact of dopants on the electronic structure of scintillator compounds, identifying those dopants which alter the band edges in very specific ways to eliminate both electron and hole traps responsible for performance limitations. Furthermore, this approach should be broadly applicable for the optimization of electronic and optical performance for a wide range of compounds by tuning the VBM and CBM.« less

Fabrication of 3-D Photonic Band Gap Crystals Via Colloidal Self-Assembly

NASA Technical Reports Server (NTRS)

Subramaniam, Girija; Blank, Shannon

2005-01-01

The behavior of photons in a Photonic Crystals, PCs, is like that of electrons in a semiconductor in that, it prohibits light propagation over a band of frequencies, called Photonic Band Gap, PBG. Photons cannot exist in these band gaps like the forbidden bands of electrons. Thus, PCs lend themselves as potential candidates for devices based on the gap phenomenon. The popular research on PCs stem from their ability to confine light with minimal losses. Large scale 3-D PCs with a PBG in the visible or near infra red region will make optical transistors and sharp bent optical fibers. Efforts are directed to use PCs for information processing and it is not long before we can have optical integrated circuits in the place of electronic ones.

Multicomponent Electron-Hole Superfluidity and the BCS-BEC Crossover in Double Bilayer Graphene

NASA Astrophysics Data System (ADS)

Conti, S.; Perali, A.; Peeters, F. M.; Neilson, D.

2017-12-01

Superfluidity in coupled electron-hole sheets of bilayer graphene is predicted here to be multicomponent because of the conduction and valence bands. We investigate the superfluid crossover properties as functions of the tunable carrier densities and the tunable energy band gap Eg. For small band gaps there is a significant boost in the two superfluid gaps, but the interaction-driven excitations from the valence to the conduction band can weaken the superfluidity, even blocking the system from entering the Bose-Einstein condensate (BEC) regime at low densities. At a given larger density, a band gap Eg˜80 - 120 meV can carry the system into the strong-pairing multiband BCS-BEC crossover regime, the optimal range for realization of high-Tc superfluidity.

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

Quasiparticle band gap in the topological insulator Bi2Te3

NASA Astrophysics Data System (ADS)

Nechaev, I. A.; Chulkov, E. V.

2013-10-01

We present a theoretical study of dispersion of states that form the bulk band-gap edges in the three-dimensional topological insulator Bi2Te3. Within density functional theory, we analyze the effect of atomic positions varied within the error range of the available experimental data and approximation chosen for the exchange-correlation functional on the bulk band gap and k-space location of valence- and conduction-band extrema. For each set of the positions with different exchange-correlation functionals, we show how many-body corrections calculated within a one-shot GW approach affect the mentioned characteristics of electronic structure of Bi2Te3. We thus also illustrate to what degree the one-shot GW results are sensitive to the reference one-particle band structure in the case of bismuth telluride. We found that for this topological insulator the GW corrections enlarge the fundamental band gap and for certain atomic positions and reference band structure bring its value in close agreement with experiment.

Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene

PubMed Central

Cai, Yongqing; Zhang, Gang; Zhang, Yong-Wei

2014-01-01

Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function band alignment and carrier effective mass. It is found that few-layer phosphorene shows a robust direct band gap character, and its band gap decreases with the number of layers following a power law. The work function decreases rapidly from monolayer (5.16 eV) to trilayer (4.56 eV), and then slowly upon further increasing the layer number. Compared to monolayer phosphorene, there is a drastic decrease of hole effective mass along the ridge (zigzag) direction for bilayer phosphorene, indicating a strong interlayer coupling and screening effect. Our study suggests that 1). Few-layer phosphorene with a layer-dependent band gap and a robust direct band gap character is promising for efficient solar energy harvest. 2). Few-layer phosphorene outperforms monolayer counterpart in terms of a lighter carrier effective mass, a higher carrier density and a weaker scattering due to enhanced screening. 3). The layer-dependent band edges and work functions of few-layer phosphorene allow for modification of Schottky barrier with enhanced carrier injection efficiency. It is expected that few-layer phosphorene will present abundant opportunities for a plethora of new electronic applications. PMID:25327586

Phonon-induced ultrafast band gap control in LaTiO3

NASA Astrophysics Data System (ADS)

Gu, Mingqiang; Rondinelli, James M.

We propose a route for ultrafast band gap engineering in correlated transition metal oxides by using optically driven phonons. We show that the ∖Gamma-point electron band energies can be deterministically tuned in the nonequilibrium state. Taking the Mott insulator LaTiO3 as an example, we show that such phonon-assisted processes dynamically induce an indirect-to-direct band gap transition or even a metal-to-insulator transition, depending on the electron correlation strength. We explain the origin of the dynamical band structure control and also establish its generality by examining related oxides. Lastly, we describe experimental routes to realize the band structure control with impulsive stimulated Raman scattering.

Broadening of effective photonic band gaps in biological chiral structures: From intrinsic narrow band gaps to broad band reflection spectra

NASA Astrophysics Data System (ADS)

Vargas, W. E.; Hernández-Jiménez, M.; Libby, E.; Azofeifa, D. E.; Solis, Á.; Barboza-Aguilar, C.

2015-09-01

Under normal illumination with non-polarized light, reflection spectra of the cuticle of golden-like and red Chrysina aurigans scarabs show a structured broad band of left-handed circularly polarized light. The polarization of the reflected light is attributed to a Bouligand-type left-handed chiral structure found through the scarab's cuticle. By considering these twisted structures as one-dimensional photonic crystals, a novel approach is developed from the dispersion relation of circularly polarized electromagnetic waves traveling through chiral media, to show how the broad band characterizing these spectra arises from an intrinsic narrow photonic band gap whose spectral position moves through visible and near-infrared wavelengths.

Polariton condensation in solitonic gap states in a one-dimensional periodic potential

PubMed Central

Tanese, D.; Flayac, H.; Solnyshkov, D.; Amo, A.; Lemaître, A.; Galopin, E.; Braive, R.; Senellart, P.; Sagnes, I.; Malpuech, G.; Bloch, J.

2013-01-01

Manipulation of nonlinear waves in artificial periodic structures leads to spectacular spatial features, such as generation of gap solitons or onset of the Mott insulator phase transition. Cavity exciton–polaritons are strongly interacting quasiparticles offering large possibilities for potential optical technologies. Here we report their condensation in a one-dimensional microcavity with a periodic modulation. The resulting mini-band structure dramatically influences the condensation process. Contrary to non-modulated cavities, where condensates expand, here, we observe spontaneous condensation in localized gap soliton states. Depending on excitation conditions, we access different dynamical regimes: we demonstrate the formation of gap solitons either moving along the ridge or bound to the potential created by the reservoir of uncondensed excitons. We also find Josephson oscillations of gap solitons triggered between the two sides of the reservoir. This system is foreseen as a building block for polaritonic circuits, where propagation and localization are optically controlled and reconfigurable. PMID:23612290

SiC As An Energetic Particle Detector

NASA Technical Reports Server (NTRS)

Yan, F.; Hicks, J.; Shappirio, Mark D.; Brown, S.; Smith, C.; Xin, X.; Zhao, J. H.

2005-01-01

Several new technologies have been introduced recently in the region of semiconductor material for solid state detectors (SSD). Of particular interest is silicon carbide (SIC) since its band gap is larger than that of pure silicon, reducing its dark current and making SIC capable of operating at high temperatures and more tolerant of radiation damage. But the trade off is that a higher band gap also means fewer electron hole pairs generated, and thus a smaller signal, for detecting incident radiation. To determine what the lower limit of SiC detectors to energetic particles is, we irradiated a SiC diode with particles ranging in energy from 50 keV to 1.6 MeV and masses from 1 to 16 amu. We found that the SiC detectors sensitivity was comparable to that of pure silicon, with the SiC detector being able to measure particles down to 50 keV/amu and possibly lower.

Optical properties of three-dimensional P(St-MAA) photonic crystals on polyester fabrics

NASA Astrophysics Data System (ADS)

Liu, Guojin; Zhou, Lan; Wu, Yujiang; Wang, Cuicui; Fan, Qinguo; Shao, Jianzhong

2015-04-01

The three-dimensional (3D) photonic crystals with face-centered cubic (fcc) structure was fabricated on polyester fabrics, a kind of soft textile materials quite different from the conventional solid substrates, by gravitational sedimentation self-assembly of monodisperse P(St-MAA) colloidal microspheres. The optical properties of structural colors on polyester fabrics were investigated and the position of photonic band gap was characterized. The results showed that the color-tuning ways of the structural colors from photonic crystals were in accordance with Bragg's law and could be modulated by the size of P(St-MAA) colloidal microspheres and the viewing angles. The L∗a∗b∗ values of the structural colors generated from the assembled polyester fabrics were in agreement with their reflectance spectra. The photonic band gap position of photonic crystals on polyester fabrics could be consistently confirmed by reflectance and transmittance spectra.

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.

Tunable band gap in Bi(Fe1-xMnx)O3 films

NASA Astrophysics Data System (ADS)

Xu, X. S.; Ihlefeld, J. F.; Lee, J. H.; Ezekoye, O. K.; Vlahos, E.; Ramesh, R.; Gopalan, V.; Pan, X. Q.; Schlom, D. G.; Musfeldt, J. L.

2010-05-01

In order to investigate band gap tunability in polar oxides, we measured the optical properties of a series of Bi(Fe1-xMnx)O3 thin films. The absorption response of the mixed metal solid solutions is approximately a linear combination of the characteristics of the two end members, a result that demonstrates straightforward band gap tunability in this system.

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

Lee, Hyewon; Cheong, S.W.; Kim, Bog G., E-mail: boggikim@pusan.ac.kr

We have studied the properties of SnO{sub 6} octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO{sub 6} containing perovskites. We also have expended the hybrid density functional calculation to the ASnO{sub 3}/A'SnO{sub 3} system with different cation orderings. We propose an empirical relationshipmore » between the tolerance factor and the band gap of SnO{sub 6} containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO{sub 3} for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO{sub 6} octahedrons are plotted as polyhedron. (b) Band gap of ASnO{sub 3} as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO{sub 3}/A'SnO{sub 3} superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO{sub 3}, [001] ordered superlattices, and [111] ordered superlattices of ASnO{sub 3}/A'SnO{sub 3} as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO{sub 3} and ASnO{sub 3}/A'SnO{sub 3}. • The band gap of ASnO{sub 3} using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap.« 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.

Zn(x)Cd(1-x)Se nanomultipods with tunable band gaps: synthesis and first-principles calculations.

PubMed

Wei, Hao; Su, Yanjie; Han, Ziyi; Li, Tongtong; Ren, Xinglong; Yang, Zhi; Wei, Liangming; Cong, Fengsong; Zhang, Yafei

2013-06-14

In this paper, we demonstrate that ZnxCd1-xSe nanomultipods can be synthesized via a facile and nontoxic solution-based method. Interesting aspects of composition, morphology and optical properties were deeply explored. The value of Zn/(Zn+Cd) could be altered across the entire range from 0.08 to 0.86 by varying the ratio of cation precursor contents. The band gap energy could be linearly tuned from 1.88 to 2.48 eV with respect to the value of Zn/(Zn+Cd). The experiment also showed that oleylamine played a dominant role in the formation of multipod structure. A possible growth mechanism was further suggested. First-principles calculations of band gap energy and density of states in the Vienna ab initio simulation package code were performed to verify the experimental variation tendency of the band gap. Computational results indicated that dissimilarities of electronic band structures and orbital constitutions determined the tunable band gap of the as-synthesized nanomultipod, which might be promising for versatile applications in relevant areas of solar cells, biomedicine, sensors, catalysts and so on.

Uniaxial strain on graphene: Raman spectroscopy study and band-gap opening.

PubMed

Ni, Zhen Hua; Yu, Ting; Lu, Yun Hao; Wang, Ying Ying; Feng, Yuan Ping; Shen, Ze Xiang

2008-11-25

Graphene was deposited on a transparent and flexible substrate, and tensile strain up to approximately 0.8% was loaded by stretching the substrate in one direction. Raman spectra of strained graphene show significant red shifts of 2D and G band (-27.8 and -14.2 cm(-1) per 1% strain, respectively) because of the elongation of the carbon-carbon bonds. This indicates that uniaxial strain has been successfully applied on graphene. We also proposed that, by applying uniaxial strain on graphene, tunable band gap at K point can be realized. First-principle calculations predicted a band-gap opening of approximately 300 meV for graphene under 1% uniaxial tensile strain. The strained graphene provides an alternative way to experimentally tune the band gap of graphene, which would be more efficient and more controllable than other methods that are used to open the band gap in graphene. Moreover, our results suggest that the flexible substrate is ready for such a strain process, and Raman spectroscopy can be used as an ultrasensitive method to determine the strain.

Prediction of large gap flat Chern band in a two-dimensional metal-organic framework

NASA Astrophysics Data System (ADS)

Su, Ninghai; Jiang, Wei; Wang, Zhengfei; Liu, Feng

2018-01-01

Systems with a flat Chern band have been extensively studied for their potential to realize high-temperature fractional quantum Hall states. To experimentally observe the quantum transport properties, a sizable topological gap is highly necessary. Here, taking advantage of the high tunability of two-dimensional (2D) metal-organic frameworks (MOFs), whose crystal structures can be easily tuned using different metal atoms and molecular ligands, we propose a design of a 2D MOF [Tl2(C6H4)3, Tl2Ph3] showing nontrivial topological states with an extremely large gap in both the nearly flat Chern band and the Dirac bands. By coordinating π-conjugated thallium ions and benzene rings, crystalline Tl2Ph3 can be formed with Tl and Ph constructing honeycomb and kagome lattices, respectively. The px,y orbitals of Tl on the honeycomb lattice form ideal pxy four-bands, through which a flat Chern band with a spin-orbit coupling (SOC) gap around 140 meV evolves below the Fermi level. This is the largest SOC gap among all the theoretically proposed organic topological insulators so far.

Band gap bowing in NixMg1−xO

PubMed Central

Niedermeier, Christian A.; Råsander, Mikael; Rhode, Sneha; Kachkanov, Vyacheslav; Zou, Bin; Alford, Neil; Moram, Michelle A.

2016-01-01

Epitaxial transparent oxide NixMg1−xO (0 ≤ x ≤ 1) thin films were grown on MgO(100) substrates by pulsed laser deposition. High-resolution synchrotron X-ray diffraction and high-resolution transmission electron microscopy analysis indicate that the thin films are compositionally and structurally homogeneous, forming a completely miscible solid solution. Nevertheless, the composition dependence of the NixMg1−xO optical band gap shows a strong non-parabolic bowing with a discontinuity at dilute NiO concentrations of x < 0.037. Density functional calculations of the NixMg1−xO band structure and the density of states demonstrate that deep Ni 3d levels are introduced into the MgO band gap, which significantly reduce the fundamental gap as confirmed by optical absorption spectra. These states broaden into a Ni 3d-derived conduction band for x > 0.074 and account for the anomalously large band gap narrowing in the NixMg1−xO solid solution system. PMID:27503808

Electrical and optical properties of Si-doped Ga2O3

NASA Astrophysics Data System (ADS)

Li, Yin; Yang, Chuanghua; Wu, Liyuan; Zhang, Ru

2017-05-01

The charge densities, band structure, density of states, dielectric functions of Si-doped β-Ga2O3 have been investigated based on the density functional theory (DFT) within the hybrid functional HSE06. The heavy doping makes conduction band split out more bands and further influences the band structure. It decreases the band gap and changes from a direct gap to an indirect gap. After doping, the top of the valence bands is mainly composed by the O-2p states, Si-3p states and Ga-4p states and the bottom of the conduction bands is almost formed by the Si-3s, Si-3p and Ga-4s orbits. The anisotropic optical properties have been investigated by means of the complex dielectric function. After the heavy Si doping, the position of absorption band edges did not change much. The slope of the absorption curve descends and indicates that the absorption became more slow for Si-doped β-Ga2O3 than undoped one due to the indirect gap of Si-doped β-Ga2O3.

First-principles study of electronic structure modulations in graphene on Ru(0001) by Au intercalation

NASA Astrophysics Data System (ADS)

Nishidate, Kazume; Tanibayashi, Satoru; Yoshimoto, Noriyuki; Hasegawa, Masayuki

2018-03-01

First-principles calculations based on density functional theory are used to explore the electronic-structure modulations in graphene on Ru(0001) by Au intercalation. We first use a lattice-matched model to demonstrate that a substantial band gap is induced in graphene by sufficiently strong A-B sublattice symmetry breaking. This band gap opening occurs even in the absence of hybridization between graphene π states and Au states, and a strong sublattice asymmetry is established for a small separation (d ) between the graphene and Au layer, typically, d <3.0 Å , which can actually be achieved for a low Au coverage. In realistic situations, which are mimicked using lattice-mismatched models, graphene π states near the Dirac point easily hybridize with nearby (in energy) Au states even for a van der Waals distance, d ˜3.4 Å , and this hybridization usually dictates a band gap opening in graphene. In that case, the top parts of the intact Dirac cones survive the hybridization and are isolated to form midgap states within the hybridization gap, denying that the band gap is induced by sublattice symmetry breaking. This feature of a band gap opening is similar to that found for the so-called "first" graphene layer on silicon carbide (SiC) and the predicted band gap and doping level are in good agreement with the experiments for graphene/Au/Ru(0001).

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

Layer specific optical band gap measurement at nanoscale in MoS{sub 2} and ReS{sub 2} van der Waals compounds by high resolution electron energy loss spectroscopy

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

Dileep, K., E-mail: dileep@jncasr.ac.in, E-mail: ranjan@jncasr.ac.in; Sahu, R.; Datta, R., E-mail: dileep@jncasr.ac.in, E-mail: ranjan@jncasr.ac.in

2016-03-21

Layer specific direct measurement of optical band gaps of two important van der Waals compounds, MoS{sub 2} and ReS{sub 2}, is performed at nanoscale by high resolution electron energy loss spectroscopy. For monolayer MoS{sub 2}, the twin excitons (1.8 and 1.95 eV) originating at the K point of the Brillouin zone are observed. An indirect band gap of 1.27 eV is obtained from the multilayer regions. Indirect to direct band gap crossover is observed which is consistent with the previously reported strong photoluminescence from the monolayer MoS{sub 2}. For ReS{sub 2}, the band gap is direct, and a value of 1.52 andmore » 1.42 eV is obtained for the monolayer and multilayer, respectively. The energy loss function is dominated by features due to high density of states at both the valence and conduction band edges, and the difference in analyzing band gap with respect to ZnO is highlighted. Crystalline 1T ReS{sub 2} forms two dimensional chains like superstructure due to the clustering between four Re atoms. The results demonstrate the power of HREELS technique as a nanoscale optical absorption spectroscopy tool.« less

Band structure of comb-like photonic crystals containing meta-materials

NASA Astrophysics Data System (ADS)

Weng, Yi; Wang, Zhi-Guo; Chen, Hong

2007-09-01

We study the transmission properties and band structure of comb-like photonic crystals (PC) with backbones constructed of meta-materials (negative-index materials) within the frame of the interface response theory. The result shows the existence of a special band gap at low frequency. This gap differs from the Bragg gaps in that it is insensitive to the geometrical scaling and disorder. In comparison with the zero-average-index gap in one-dimensional PC made of alternating positive- and negative-index materials, the gap is obviously deeper and broader, given the same system parameters. In addition, the behavior of its gap-edges is also different. One gap-edge is decided by the average permittivity whereas the other is only subject to the changing of the permeability of the backbone. Due to this asymmetry of the two gap-edges, the broadening of the gap could be realized with much freedom and facility.

Method of manufacturing flexible metallic photonic band gap structures, and structures resulting therefrom

DOEpatents

Gupta, Sandhya; Tuttle, Gary L.; Sigalas, Mihail; McCalmont, Jonathan S.; Ho, Kai-Ming

2001-08-14

A method of manufacturing a flexible metallic photonic band gap structure operable in the infrared region, comprises the steps of spinning on a first layer of dielectric on a GaAs substrate, imidizing this first layer of dielectric, forming a first metal pattern on this first layer of dielectric, spinning on and imidizing a second layer of dielectric, and then removing the GaAs substrate. This method results in a flexible metallic photonic band gap structure operable with various filter characteristics in the infrared region. This method may be used to construct multi-layer flexible metallic photonic band gap structures. Metal grid defects and dielectric separation layer thicknesses are adjusted to control filter parameters.

Electronic structure and its external electric field modulation of PbPdO2 ultrathin slabs with (002) and (211) preferred orientations.

PubMed

Yang, Yanmin; Zhong, Kehua; Xu, Guigui; Zhang, Jian-Min; Huang, Zhigao

2017-07-31

The Electronic structure of PbPdO 2 with (002) and (211) preferred orientations were investigated using first-principles calculation. The calculated results indicate that, (002) and (211) orientations exhibit different electric field dependence of band-gap and carrier concentration. The small band gap and more sensitive electric field modulation of band gap were found in (002) orientation. Moreover, the electric field modulation of the resistivity up to 3-4 orders of magnitude is also observed in (002) slab, which reveals that origin of colossal electroresistance. Lastly, electric field modulation of band gap is well explained. This work should be significant for repeating the colossal electroresistance.

Wave Function Engineering in CdSe/PbS Core/Shell Quantum Dots.

PubMed

Wieliczka, Brian M; Kaledin, Alexey L; Buhro, William E; Loomis, Richard A

2018-05-25

The synthesis of epitaxial CdSe/PbS core/shell quantum dots (QDs) is reported. The PbS shell grows in a rock salt structure on the zinc blende CdSe core, thereby creating a crystal structure mismatch through additive growth. Absorption and photoluminescence (PL) band edge features shift to lower energies with increasing shell thickness, but remain above the CdSe bulk band gap. Nevertheless, the profiles of the absorption spectra vary with shell growth, indicating that the overlap of the electron and hole wave functions is changing significantly. This leads to over an order of magnitude reduction of absorption near the band gap and a large, tunable energy shift, of up to 550 meV, between the onset of strong absorption and the band edge PL. While the bulk valence and conduction bands adopt an inverse type-I alignment, the observed spectroscopic behavior is consistent with a transition between quasi-type-I and quasi-type-II behavior depending on shell thickness. Three effective mass approximation models support this hypothesis and suggest that the large difference in effective masses between the core and shell results in hole localization in the CdSe core and a delocalization of the electron across the entire QD. These results show the tuning of wave functions and transition energies in CdSe/PbS nanoheterostructures with prospects for use in optoelectronic devices for luminescent solar concentration or multiexciton generation.

Fullerene-Free Organic Solar Cells with an Efficiency of 10.2% and an Energy Loss of 0.59 eV Based on a Thieno[3,4-c]Pyrrole-4,6-dione-Containing Wide Band Gap Polymer Donor.

PubMed

Hadmojo, Wisnu Tantyo; Wibowo, Febrian Tri Adhi; Ryu, Du Yeol; Jung, In Hwan; Jang, Sung-Yeon

2017-09-27

Although the combination of wide band gap polymer donors and narrow band gap small-molecule acceptors achieved state-of-the-art performance as bulk heterojunction (BHJ) active layers for organic solar cells, there have been only several of the wide band gap polymers that actually realized high-efficiency devices over >10%. Herein, we developed high-efficiency, low-energy-loss fullerene-free organic solar cells using a weakly crystalline wide band gap polymer donor, PBDTTPD-HT, and a nonfullerene small-molecule acceptor, ITIC. The excessive intermolecular stacking of ITIC is efficiently suppressed by the miscibility with PBDTTPD-HT, which led to a well-balanced nanomorphology in the PBDTTPD-HT/ITIC BHJ active films. The favorable optical, electronic, and energetic properties of PBDTTPD-HT with respect to ITIC achieved panchromatic photon-to-current conversion with a remarkably low energy loss (0.59 eV).

Effect of ZnO on the Physical Properties and Optical Band Gap of Soda Lime Silicate Glass

PubMed Central

Zaid, Mohd Hafiz Mohd; Matori, Khamirul Amin; Aziz, Sidek Hj. Abdul; Zakaria, Azmi; Ghazali, Mohd Sabri Mohd

2012-01-01

This manuscript reports on the physical properties and optical band gap of five samples of soda lime silicate (SLS) glass combined with zinc oxide (ZnO) that were prepared by a melting and quenching process. To understand the role of ZnO in this glass structure, the density, molar volume and optical band gaps were investigated. The density and absorption spectra in the Ultra-Violet-Visible (UV-Visible) region were recorded at room temperature. The results show that the densities of the glass samples increased as the ZnO weight percentage increased. The molar volume of the glasses shows the same trend as the density: the molar volume increased as the ZnO content increased. The optical band gaps were calculated from the absorption edge, and it was found that the optical band gap decreased from 3.20 to 2.32 eV as the ZnO concentration increased. PMID:22837711

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

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Sha, Yi-Gao

1995-01-01

The studies on the crystal growth and characterization of II-VI wide band gap compound semiconductors, such as ZnTe, CdS, ZnSe and ZnS, have been conducted over the past three decades. The research was not quite as extensive as that on Si, III-V, or even narrow band gap II-VI semiconductors because of the high melting temperatures as well as the specialized applications associated with these wide band gap semiconductors. In the past several years, major advances in the thin film technology such as Molecular Beam Epitaxy (MBE) and Metal Organic Chemical Vapor Deposition (MOCVD) have demonstrated the applications of these materials for the important devices such as light-emitting diode, laser and ultraviolet detectors and the tunability of energy band gap by employing ternary or even quaternary systems of these compounds. At the same time, the development in the crystal growth of bulk materials has not advanced far enough to provide low price, high quality substrates needed for the thin film growth technology.

Orbital controlled band gap engineering of tetragonal BiFeO 3 for optoelectronic applications

DOE PAGES

Qiao, L.; Zhang, S.; Xiao, H. Y.; ...

2018-01-01

Bismuth ferrite BiFeO 3 (BFO) is an important ferroelectric material for thin-film optoelectronic sensing and potential photovoltaic applications. Its relatively large band gap, however, limits the conversion efficiency of BFO absorber-based PV devices. In this study, based on density functional theory calculations we demonstrate that with well-designed Fe-site elemental substitution, tetragonal BFO can exhibit a much lower fundamental band gap than conventional rhombohedral BFO without forming in-gap electronic states and unravel the underlying mechanisms. Cation atomic size, electronegativity, and crystallographic symmetry are evidenced as critical parameters to tailor the metal 3d – oxygen 2p orbital interactions and thus intrinsically modifymore » electronic structure, particularly, the shape and character of the valence and conduction band edges. With reduced band gap, improved mobility, and uncompromised ferroelectric and magnetic ground states, the present results provide a new strategy of designing high symmetry BFO for efficient optoelectronic applications.« less

Orbital controlled band gap engineering of tetragonal BiFeO 3 for optoelectronic applications

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

Qiao, L.; Zhang, S.; Xiao, H. Y.

Bismuth ferrite BiFeO 3 (BFO) is an important ferroelectric material for thin-film optoelectronic sensing and potential photovoltaic applications. Its relatively large band gap, however, limits the conversion efficiency of BFO absorber-based PV devices. In this study, based on density functional theory calculations we demonstrate that with well-designed Fe-site elemental substitution, tetragonal BFO can exhibit a much lower fundamental band gap than conventional rhombohedral BFO without forming in-gap electronic states and unravel the underlying mechanisms. Cation atomic size, electronegativity, and crystallographic symmetry are evidenced as critical parameters to tailor the metal 3d – oxygen 2p orbital interactions and thus intrinsically modifymore » electronic structure, particularly, the shape and character of the valence and conduction band edges. With reduced band gap, improved mobility, and uncompromised ferroelectric and magnetic ground states, the present results provide a new strategy of designing high symmetry BFO for efficient optoelectronic applications.« less

Band gap engineering of N-alloyed Ga{sub 2}O{sub 3} thin films

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

Song, Dongyu; Li, Bingsheng, E-mail: libingsheng@hit.edu.cn, E-mail: ashen@ccny.cuny.edu; Sui, Yu

2016-06-15

The authors report the tuning of band gap of GaON ternary alloy in a wide range of 2.75 eV. The samples were prepared by a two-step nitridation method. First, the samples were deposited on 2-inch fused silica substrates by megnetron sputtering with NH{sub 3} and Ar gas for 60 minutes. Then they were annealed in NH{sub 3} ambience at different temperatures. The optical band gap energies are calculated from transmittance measurements. With the increase of nitridation temperature, the band gap gradually decreases from 4.8 eV to 2.05 eV. X-ray diffraction results indicate that as-deposited amorphous samples can crystallize into monoclinicmore » and hexagonal structures after they were annealed in oxygen or ammonia ambience, respectively. The narrowing of the band gap is attributed to the enhanced repulsion of N2p -Ga3d orbits and formation of hexagonal structure.« less

Torsional wave band gap properties in a circular plate of a two-dimensional generalized phononic crystal

NASA Astrophysics Data System (ADS)

Zhao, Lei; Shu, Haisheng; Liang, Shanjun; Shi, Xiaona; An, Shuowei; Ren, Wanyue; Zhu, Jie

2018-05-01

The torsional wave band gap properties of a two-dimensional generalized phononic crystal (GPC) are investigated in this paper. The GPC structure considered is consisted of two different materials being arranged with radial and circumferential periodicities simultaneously. Based on the viewpoint of energy distribution and the finite element method, the power flow, energy density, sound intensity vector together with the stress field of the structure excited by torsional load are numerically calculated and discussed. Our results show that, the band gap of Bragg type exists in these two-dimensional composite structures, and the band gap range is mainly determined by radial periodicity while the circumferential periodicity would result in some transmission peaks within the band gap. These peaks are mainly produced by two different mechanisms, the energy leakage occurred in circumferential channels and the excitation of the local eigenmodes of certain scatterers. These results may be useful in torsional vibration control for various rotational parts and components, and in the application of energy harvesting, etc.

On the optical band gap of zinc oxide

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.

1998-05-01

Three different values (3.1, 3.2, and 3.3 eV) have been reported for the optical band gap of zinc oxide single crystals at room temperature. By comparing the optical properties of ZnO crystals using a variety of optical techniques it is concluded that the room temperature band gap is 3.3 eV and that the other values are attributable to a valence band-donor transition at ˜3.15 eV that can dominate the optical absorption when the bulk of a single crystal is probed.

Simple Experimental Verification of the Relation between the Band-Gap Energy and the Energy of Photons Emitted by LEDs

ERIC Educational Resources Information Center

Precker, Jurgen W.

2007-01-01

The wavelength of the light emitted by a light-emitting diode (LED) is intimately related to the band-gap energy of the semiconductor from which the LED is made. We experimentally estimate the band-gap energies of several types of LEDs, and compare them with the energies of the emitted light, which ranges from infrared to white. In spite of…

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

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

Pulsed laser deposited BexZn1-xO1-ySy quaternary alloy films: structure, composition, and band gap bowing

NASA Astrophysics Data System (ADS)

Zhang, Wuzhong; Xu, Maji; Zhang, Mi; Cheng, Hailing; Li, Mingkai; Zhang, Qingfeng; Lu, Yinmei; Chen, Jingwen; Chen, Changqing; He, Yunbin

2018-03-01

In this work, c-axis preferentially oriented BexZn1-xO1-ySy (BeZnOS) quaternary alloy films were prepared successfully on c-plane sapphire by pulsed laser deposition for the first time. By appropriate adjustment of O2 pressure during the deposition, the grown films exhibited a single-phase hexagonal structure and good crystalline quality. The solid solubility of S in BexZn1-xO1-ySy quaternary alloy was significantly expanded (y ≤ 0.17 or y ≥ 0.35) as a result of simultaneous substitution of cation Zn2+ by smaller Be2+ and anion O2- by bigger S2-. Besides, due to the introduction of BeO with a wide band gap, BeZnOS quaternary films exhibited wider band gaps than the ternary ZnOS films with similar S contents. As the O2 pressure increased from 0.05 Pa to 6 Pa, the band gap of BeZnOS displayed an interesting bowing behavior. The variation range of the band gap was between 3.55 eV and 3.10 eV. The BeZnOS films with a wide band gap show potential applications in fabricating optoelectronic devices such as UV-detectors.

Direct band gap silicon crystals predicted by an inverse design method

NASA Astrophysics Data System (ADS)

Oh, Young Jun; Lee, In-Ho; Lee, Jooyoung; Kim, Sunghyun; Chang, Kee Joo

2015-03-01

Cubic diamond silicon has an indirect band gap and does not absorb or emit light as efficiently as other semiconductors with direct band gaps. Thus, searching for Si crystals with direct band gaps around 1.3 eV is important to realize efficient thin-film solar cells. In this work, we report various crystalline silicon allotropes with direct and quasi-direct band gaps, which are predicted by the inverse design method which combines a conformation space annealing algorithm for global optimization and first-principles density functional calculations. The predicted allotropes exhibit energies less than 0.3 eV per atom and good lattice matches, compared with the diamond structure. The structural stability is examined by performing finite-temperature ab initio molecular dynamics simulations and calculating the phonon spectra. The absorption spectra are obtained by solving the Bethe-Salpeter equation together with the quasiparticle G0W0 approximation. For several allotropes with the band gaps around 1 eV, photovoltaic efficiencies are comparable to those of best-known photovoltaic absorbers such as CuInSe2. This work is supported by the National Research Foundation of Korea (2005-0093845 and 2008-0061987), Samsung Science and Technology Foundation (SSTF-BA1401-08), KIAS Center for Advanced Computation, and KISTI (KSC-2013-C2-040).

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.

Sizable band gap in organometallic topological insulator

NASA Astrophysics Data System (ADS)

Derakhshan, V.; Ketabi, S. A.

2017-01-01

Based on first principle calculation when Ceperley-Alder and Perdew-Burke-Ernzerh type exchange-correlation energy functional were adopted to LSDA and GGA calculation, electronic properties of organometallic honeycomb lattice as a two-dimensional topological insulator was calculated. In the presence of spin-orbit interaction bulk band gap of organometallic lattice with heavy metals such as Au, Hg, Pt and Tl atoms were investigated. Our results show that the organometallic topological insulator which is made of Mercury atom shows the wide bulk band gap of about ∼120 meV. Moreover, by fitting the conduction and valence bands to the band-structure which are produced by Density Functional Theory, spin-orbit interaction parameters were extracted. Based on calculated parameters, gapless edge states within bulk insulating gap are indeed found for finite width strip of two-dimensional organometallic topological insulators.

Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.

PubMed

Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P

2017-12-01

The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.

On the role of micro-inertia in enriched continuum mechanics.

PubMed

Madeo, Angela; Neff, Patrizio; Aifantis, Elias C; Barbagallo, Gabriele; d'Agostino, Marco Valerio

2017-02-01

In this paper, the role of gradient micro-inertia terms [Formula: see text] and free micro-inertia terms [Formula: see text] is investigated to unveil their respective effects on the dynamic behaviour of band-gap metamaterials. We show that the term [Formula: see text] alone is only able to disclose relatively simplified dispersive behaviour. On the other hand, the term [Formula: see text] alone describes the full complex behaviour of band-gap metamaterials. A suitable mixing of the two micro-inertia terms allows us to describe a new feature of the relaxed-micromorphic model, i.e. the description of a second band-gap occurring for higher frequencies. We also show that a split of the gradient micro-inertia [Formula: see text], in the sense of Cartan-Lie decomposition of matrices, allows us to flatten separately the longitudinal and transverse optic branches, thus giving us the possibility of a second band-gap. Finally, we investigate the effect of the gradient inertia [Formula: see text] on more classical enriched models such as the Mindlin-Eringen and the internal variable ones. We find that the addition of such a gradient micro-inertia allows for the onset of one band-gap in the Mindlin-Eringen model and three band-gaps in the internal variable model. In this last case, however, non-local effects cannot be accounted for, which is a too drastic simplification for most metamaterials. We conclude that, even when adding gradient micro-inertia terms, the relaxed micromorphic model remains the best performing one, among the considered enriched models, for the description of non-local band-gap metamaterials.

Heterojunction between the delafossite TCO n-copper indium oxide and p-Si for solar cell applications

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

Keerthi, K.; Nair, B. G.; Philip, R. R., E-mail: reenatara@rediffmail.com

2016-05-23

Junction formation of n-copper indium oxide (CIO) (extrinsically undoped) with p-Si leading to conversion of photons in the UV-Vis range is being reported for the first time. I-V and temporal photoconductivity data confirm positively the carrier generation in CIO under irradiation while optical absorbance data furnish its band gap to be ~ 3.1 eV. Ultraviolet photoelectron spectroscopy is used to study the electronic band structure of CIO on Si and to construct a schematic diagram of the hetero-junction to explain the observed photovoltaic phenomena.

Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

NASA Astrophysics Data System (ADS)

Moynihan, Glenn; Sanvito, Stefano; O'Regan, David D.

2017-12-01

We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk α-phase, from which we compute the key mechanical and electronic properties of these materials. Specifically, we compute their electronic band structures, band gaps, and charge-carrier effective masses, and identify the qualitative electronic and structural transitions that may occur. Moreover, we compute the elastic properties such as the Young’s modulus Y; shear modulus G; bulk modulus B ; and Poisson ratio ν and present their isotropic averages of as well as their dependence on the in-plane orientation, for which the relevant expressions are derived. We predict strain-induced Dirac states in the monolayers of As and Sb and the bilayers of P, As, and Sb, as well as the possible existence of Weyl states in the bulk phases of P and As. These phases are predicted to support charge velocities up to 106 m {{\\text{s}}-1} and, in some highly anisotropic cases, permit one-dimensional ballistic conductivity in the puckered direction. We also predict numerous band gap transitions for moderate in-plane stresses. Our results contribute to the mounting evidence for the utility of these materials, made possible by their broad range in tuneable properties, and facilitate the directed exploration of their potential application in next-generation electronics.

Phonovoltaic. I. Harvesting hot optical phonons in a nanoscale p -n junction

NASA Astrophysics Data System (ADS)

Melnick, Corey; Kaviany, Massoud

2016-03-01

The phonovoltaic (pV) cell is similar to the photovoltaic. It harvests nonequilibrium (hot) optical phonons (Ep ,O) more energetic than the band gap (Δ Ee ,g) to generate power in a p-n junction. We examine the theoretical electron-phonon and phonon-phonon scattering rates, the Boltzmann transport of electrons, and the diode equation and hydrodynamic simulations to describe the operation of a pV cell and develop an analytic model predicting its efficiency. Our findings indicate that a pV material with Ep ,O≃Δ Ee ,g≫kBT , where kBT is the thermal energy, and a strong interband electron-phonon coupling surpasses the thermoelectric limit, provided the optical phonon population is excited in a nanoscale cell, enabling the ensuing local nonequilibrium. Finding and tuning a material with these properties is challenging. In Paper II [C. Melnick and M. Kaviany, Phys. Rev. B 93, 125203 (2016), 10.1103/PhysRevB.93.125203], we tune the band gap of graphite within density functional theory through hydrogenation and the application of isotropic strains. The band gap is tuned to resonate with its energetic optical phonon modes and calculate the ab initio electron-phonon and phonon-phonon scattering rates. While hydrogenation degrades the strong electron-phonon coupling in graphene such that the figure of merit vanishes, we outline the methodology for a continued material search.

Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice

NASA Astrophysics Data System (ADS)

Wu, Liang-Yu; Chen, Lien-Wen

2011-02-01

This study theoretically and experimentally investigates the acoustic band gap of a three-dimensional woodpile sonic crystal. Such crystals are built by blocks or rods that are orthogonally stacked together. The adjacent layers are perpendicular to each other. The woodpile structure is embedded in air background. Their band structures and transmission spectra are calculated using the finite element method with a periodic boundary condition. The dependence of the band gap on the width of the stacked rods is discussed. The deaf bands in the band structure are observed by comparing with the calculated transmission spectra. The experimental transmission spectra for the Γ-X and Γ-X' directions are also presented. The calculated results are compared with the experimental results.

High-Harmonic Generation in Solids with and without Topological Edge States

NASA Astrophysics Data System (ADS)

Bauer, Dieter; Hansen, Kenneth K.

2018-04-01

High-harmonic generation in the two topological phases of a finite, one-dimensional, periodic structure is investigated using a self-consistent time-dependent density functional theory approach. For harmonic photon energies smaller than the band gap, the harmonic yield is found to differ by up to 14 orders of magnitude for the two topological phases. This giant topological effect is explained by the degree of destructive interference in the harmonic emission of all valence-band (and edge-state) electrons, which strongly depends on whether or not topological edge states are present. The combination of strong-field laser physics with topological condensed matter opens up new possibilities to electronically control strong-field-based light or particle sources or—conversely—to steer by all optical means topological electronics.

Sub-band gap photo-enhanced secondary electron emission from high-purity single-crystal chemical-vapor-deposited diamond

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

Yater, J. E., E-mail: joan.yater@nrl.navy.mil; Shaw, J. L.; Pate, B. B.

2016-02-07

Secondary-electron-emission (SEE) current measured from high-purity, single-crystal (100) chemical-vapor-deposited diamond is found to increase when sub-band gap (3.06 eV) photons are incident on the hydrogenated surface. Although the light does not produce photoemission directly, the SEE current increases by more than a factor of 2 before saturating with increasing laser power. In energy distribution curves (EDCs), the emission peak shows a corresponding increase in intensity with increasing laser power. However, the emission-onset energy in the EDCs remains constant, indicating that the bands are pinned at the surface. On the other hand, changes are observed on the high-energy side of the distributionmore » as the laser power increases, with a well-defined shoulder becoming more pronounced. From an analysis of this feature in the EDCs, it is deduced that upward band bending is present in the near-surface region during the SEE measurements and this band bending suppresses the SEE yield. However, sub-band gap photon illumination reduces the band bending and thereby increases the SEE current. Because the bands are pinned at the surface, we conclude that the changes in the band levels occur below the surface in the electron transport region. Sample heating produces similar effects as observed with sub-band gap photon illumination, namely, an increase in SEE current and a reduction in band bending. However, the upward band bending is not fully removed by either increasing laser power or temperature, and a minimum band bending of ∼0.8 eV is established in both cases. The sub-band gap photo-excitation mechanism is under further investigation, although it appears likely at present that defect or gap states play a role in the photo-enhanced SEE process. In the meantime, the study demonstrates the ability of visible light to modify the electronic properties of diamond and enhance the emission capabilities, which may have potential impact for diamond-based vacuum electron sources, particle detectors, and other electronic devices.« less

Ultrafast laser-induced modifications of energy bands of non-metal crystals

NASA Astrophysics Data System (ADS)

Gruzdev, Vitaly

2009-10-01

Ultrafast laser-induced variations of electron energy bands of transparent solids significantly influence ionization and conduction-band electron absorption driving the initial stage of laser-induced damage (LID). The mechanisms of the variations are attributed to changing electron functions from bonding to anti-bonding configuration via laser-induced ionization; laser-driven electron oscillations in quasi-momentum space; and direct distortion of the inter-atomic potential by electric field of laser radiation. The ionization results in the band-structure modification via accumulation of broken chemical bonds between atoms and provides significant contribution to the overall modification only when enough excited electrons are accumulated in the conduction band. The oscillations are associated with modification of electron energy by pondermotive potential of the oscillations. The direct action of radiation's electric field leads to specific high-frequency Franz-Keldysh effect (FKE) spreading the allowed electron states into the bands of forbidden energy. Those processes determine the effective band gap that is a laser-driven energy gap between the modified electron energy bands. Among those mechanisms, the latter two provide reversible band-structure modification that takes place from the beginning of the ionization and are, therefore, of special interest due to their strong influence on the initial stage of the ionization. The pondermotive potential results either in monotonous increase or oscillatory variations of the effective band gap that has been taken into account in some ionization models. The classical FKE provides decrease of the band gap. We analyzing the competition between those two opposite trends of the effective-band-gap variations and discuss applications of those effects for considerations of the laser-induced damage and its threshold in transparent solids.

One-dimensional carrier confinement in “Giant” CdS/CdSe excitonic nanoshells

DOE PAGES

Razgoniaeva, Natalia; Moroz, Pavel; Yang, Mingrui; ...

2017-05-23

Here, the emerging generation of quantum dot optoelectronic devices offers an appealing prospect of a size-tunable band gap. The confinement-enabled control over electronic properties, however, requires nanoparticles to be sufficiently small, which leads to a large area of interparticle boundaries in a film. Such interfaces lead to a high density of surface traps which ultimately increase the electrical resistance of a solid. To address this issue, we have developed an inverse energy-gradient core/shell architecture supporting the quantum confinement in nanoparticles larger than the exciton Bohr radius. The assembly of such nanostructures exhibits a relatively low surface-to-volume ratio, which was manifestedmore » in this work through the enhanced conductance of solution-processed films. The reported core/shell geometry was realized by growing a narrow gap semiconductor layer (CdSe) on the surface of a wide-gap core material (CdS) promoting the localization of excitons in the shell domain, as was confirmed by ultrafast transient absorption and emission lifetime measurements. The band gap emission of fabricated nanoshells, ranging from 15 to 30 nm in diameter, has revealed a characteristic size-dependent behavior tunable via the shell thickness with associated quantum yields in the 4.4–16.0% range.« less

One-dimensional carrier confinement in “Giant” CdS/CdSe excitonic nanoshells

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

Razgoniaeva, Natalia; Moroz, Pavel; Yang, Mingrui

Here, the emerging generation of quantum dot optoelectronic devices offers an appealing prospect of a size-tunable band gap. The confinement-enabled control over electronic properties, however, requires nanoparticles to be sufficiently small, which leads to a large area of interparticle boundaries in a film. Such interfaces lead to a high density of surface traps which ultimately increase the electrical resistance of a solid. To address this issue, we have developed an inverse energy-gradient core/shell architecture supporting the quantum confinement in nanoparticles larger than the exciton Bohr radius. The assembly of such nanostructures exhibits a relatively low surface-to-volume ratio, which was manifestedmore » in this work through the enhanced conductance of solution-processed films. The reported core/shell geometry was realized by growing a narrow gap semiconductor layer (CdSe) on the surface of a wide-gap core material (CdS) promoting the localization of excitons in the shell domain, as was confirmed by ultrafast transient absorption and emission lifetime measurements. The band gap emission of fabricated nanoshells, ranging from 15 to 30 nm in diameter, has revealed a characteristic size-dependent behavior tunable via the shell thickness with associated quantum yields in the 4.4–16.0% range.« less

Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion

NASA Astrophysics Data System (ADS)

Ochi, Masayuki; Usui, Hidetomo; Kuroki, Kazuhiko

2017-12-01

Thermoelectric power generation has been recognized as one of the most important technologies, and high-performance thermoelectric materials have long been pursued. However, because of the large number of candidate materials, this quest is extremely challenging, and it has become clear that a firm theoretical concept from the viewpoint of band-structure engineering is needed. We theoretically demonstrate that pnictogen dichalcogenide layered compounds, which originally attracted attention as a family of superconductors and have recently been investigated as thermoelectric materials, can exhibit very high thermoelectric performance with elemental substitution. Specifically, we clarify a promising guiding principle for material design and find that LaOAsSe2, a material that has yet to be synthesized, has a power factor that is 6 times as large as that of the known compound LaOBiS2 and can exhibit a very large Z T under some plausible assumptions. This large enhancement of the thermoelectric performance originates from the quasi-one-dimensional gapped Dirac-like band dispersion, which is realized by the square-lattice network. We offer one ideal limit of the band structure for thermoelectric materials. Because our target materials have high controllability of constituent elements and feasibility of carrier doping, experimental studies along this line are eagerly awaited.

Engineering Topological Surface State of Cr-doped Bi2Se3 under external electric field

NASA Astrophysics Data System (ADS)

Zhang, Jian-Min; Lian, Ruqian; Yang, Yanmin; Xu, Guigui; Zhong, Kehua; Huang, Zhigao

2017-03-01

External electric field control of topological surface states (SSs) is significant for the next generation of condensed matter research and topological quantum devices. Here, we present a first-principles study of the SSs in the magnetic topological insulator (MTI) Cr-doped Bi2Se3 under external electric field. The charge transfer, electric potential, band structure and magnetism of the pure and Cr doped Bi2Se3 film have been investigated. It is found that the competition between charge transfer and spin-orbit coupling (SOC) will lead to an electrically tunable band gap in Bi2Se3 film under external electric field. As Cr atom doped, the charge transfer of Bi2Se3 film under external electric field obviously decreases. Remarkably, the band gap of Cr doped Bi2Se3 film can be greatly engineered by the external electric field due to its special band structure. Furthermore, magnetic coupling of Cr-doped Bi2Se3 could be even mediated via the control of electric field. It is demonstrated that external electric field plays an important role on the electronic and magnetic properties of Cr-doped Bi2Se3 film. Our results may promote the development of electronic and spintronic applications of magnetic topological insulator.

Gaps induced by inversion symmetry breaking and second-generation Dirac cones in graphene/hexagonal boron nitride

DOE PAGES

Wang, Eryin; Lu, Xiaobo; Ding, Shijie; ...

2016-08-22

Graphene/hexagonal boron nitride (h-BN) has emerged as a model van der Waals heterostructure as the superlattice potential, which is induced by lattice mismatch and crystal orientation, gives rise to various novel quantum phenomena, such as the self-similar Hofstadter butterfly states. Although the newly generated second-generation Dirac cones (SDCs) are believed to be crucial for understanding such intriguing phenomena, fundamental knowledge of SDCs, such as locations and dispersion, and the effect of inversion symmetry breaking on the gap opening, still remains highly debated due to the lack of direct experimental results. In this work we report direct experimental results on themore » dispersion of SDCs in 0°-aligned graphene/h-BN heterostructures using angle-resolved photoemission spectroscopy. Our data unambiguously reveal SDCs at the corners of the superlattice Brillouin zone, and at only one of the two superlattice valleys. Moreover, gaps of approximately 100 meV and approximately 160 meV are observed at the SDCs and the original graphene Dirac cone, respectively. Our work highlights the important role of a strong inversion-symmetry-breaking perturbation potential in the physics of graphene/h-BN, and fills critical knowledge gaps in the band structure engineering of Dirac fermions by a superlattice potential.« less

Ab initio simulation study of defect assisted Zener tunneling in GaAs diode

NASA Astrophysics Data System (ADS)

Lu, Juan; Fan, Zhi-Qiang; Gong, Jian; Jiang, Xiang-Wei

2017-06-01

The band to band tunneling of defective GaAs nano-junction is studied by using the non-equilibrium Green's function formalism with density functional theory. Aiming at performance improvement, two types of defect-induced transport behaviors are reported in this work. By examining the partial density of states of the system, we find the substitutional defect OAs that locates in the middle of tunneling region will introduce band-gap states, which can be used as stepping stones to increase the tunneling current nearly 3 times higher at large bias voltage (Vb≥0.3V). Another type of defects SeAs and VGa (Ga vacancy) create donor and acceptor states at the edge of conduction band (CB) and valence band (VB)respectively, which can change the band bending of the junction as well as increase the tunneling field obtaining a 1.5 times higher ON current. This provides an effective defect engineering approach for next generation TFET device design.

Unassisted Water Splitting Using a GaSb xP (1- x ) Photoanode

DOE PAGES

Martinez-Garcia, Alejandro; Russell, Harry B.; Paxton, William; ...

2018-02-21

Here in this work, unbiased water splitting with 2% solar-to-hydrogen efficiency under AM 1.5 G illumination using new materials based on GaSb 0.03P 0.97 alloy is reported. Freestanding GaSb xP 1-x is grown using halide vapor phase epitaxy. The native conductivity type of the alloy is modified by silicon doping, resulting in an open-circuit potential (OCP) of 750 mV, photocurrents of 7 mA cm -2 at 10 sun illumination, and corrosion resistance in an aqueous acidic environment. Alloying GaP with Sb at 3 at% improves the absorption of high-energy photons above 2.68 eV compared to pure GaP material. Electrochemical Impedancemore » Spectroscopy and illuminated OCP measurements show that the conduction band of GaSb xP 1-x is at -0.55 V versus RHE irrespective of the Sb concentration, while photocurrent spectroscopy indicates that only radiation with photon energies greater than 2.68 eV generate mobile and extractable charges, thus suggesting that the higher-laying conduction bands in the Γ 1 valley of the alloys are responsible for exciton generation.« less

Unassisted Water Splitting Using a GaSb xP (1- x ) Photoanode

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

Martinez-Garcia, Alejandro; Russell, Harry B.; Paxton, William

Here in this work, unbiased water splitting with 2% solar-to-hydrogen efficiency under AM 1.5 G illumination using new materials based on GaSb 0.03P 0.97 alloy is reported. Freestanding GaSb xP 1-x is grown using halide vapor phase epitaxy. The native conductivity type of the alloy is modified by silicon doping, resulting in an open-circuit potential (OCP) of 750 mV, photocurrents of 7 mA cm -2 at 10 sun illumination, and corrosion resistance in an aqueous acidic environment. Alloying GaP with Sb at 3 at% improves the absorption of high-energy photons above 2.68 eV compared to pure GaP material. Electrochemical Impedancemore » Spectroscopy and illuminated OCP measurements show that the conduction band of GaSb xP 1-x is at -0.55 V versus RHE irrespective of the Sb concentration, while photocurrent spectroscopy indicates that only radiation with photon energies greater than 2.68 eV generate mobile and extractable charges, thus suggesting that the higher-laying conduction bands in the Γ 1 valley of the alloys are responsible for exciton generation.« less

Band gap narrowing in n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si

NASA Astrophysics Data System (ADS)

Persson, C.; Lindefelt, U.; Sernelius, B. E.

1999-10-01

Doping-induced energy shifts of the conduction band minimum and the valence band maximum have been calculated for n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si. The narrowing of the fundamental band gap and of the optical band gap are presented as functions of ionized impurity concentration. The calculations go beyond the common parabolic treatments of the ground state energy dispersion by using energy dispersion and overlap integrals from band structure calculations. The nonparabolic valence band curvatures influence strongly the energy shifts especially in p-type materials. The utilized method is based on a zero-temperature Green's function formalism within the random phase approximation with local field correction according to Hubbard. We have parametrized the shifts of the conduction and the valence bands and made comparisons with recently published results from a semi-empirical model.

Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation

NASA Astrophysics Data System (ADS)

Hinuma, Yoyo; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

2017-02-01

The band alignment of prototypical semiconductors and insulators is investigated using first-principles calculations. A dielectric-dependent hybrid functional, where the nonlocal Fock exchange mixing is set at the reciprocal of the static electronic dielectric constant and the exchange correlation is otherwise treated as in the Perdew-Burke-Ernzerhof (PBE0) hybrid functional, is used as well as the Heyd-Scuseria-Ernzerhof (HSE06) hybrid and PBE semilocal functionals. In addition, these hybrid functionals are applied non-self-consistently to accelerate calculations. The systems considered include C and Si in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, InP, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, MgO in the rocksalt structure, and GaN and ZnO in the wurtzite structure. Surface band positions with respect to the vacuum level, i.e., ionization potentials and electron affinities, and band offsets at selected zinc-blende heterointerfaces are evaluated as well as band gaps. The non-self-consistent approach speeds up hybrid functional calculations by an order of magnitude, while it is shown using HSE06 that the resultant band gaps and surface band positions are similar to the self-consistent results. The dielectric-dependent hybrid functional improves the band gaps and surface band positions of wide-gap systems over HSE06. The interfacial band offsets are predicted with a similar degree of precision. Overall, the performance of the dielectric-dependent hybrid functional is comparable to the G W0 approximation based on many-body perturbation theory in the prediction of band gaps and alignments for most systems. The present results demonstrate that the dielectric-dependent hybrid functional, particularly when applied non-self-consistently, is promising for applications to systematic calculations or high-throughput screening that demand both computational efficiency and sufficient accuracy.

Improved Photoactivity of Pyroxene Silicates by Cation Substitutions.

PubMed

Legesse, Merid; Park, Heesoo; El Mellouhi, Fedwa; Rashkeev, Sergey N; Kais, Sabre; Alharbi, Fahhad H

2018-04-17

We investigated the possibility of band structure engineering of pyroxene silicates with chemical formula A +1 B +3 Si 2 O 6 by proper cation substitution. Typically, band gaps of naturally formed pyroxene silicates such as NaAlSi 2 O 6 are quite high (≈5 eV). Therefore, it is important to find a way to reduce band gaps for these materials below 3 eV to make them usable for optoelectronic applications operating at visible light range of the spectrum. Using first-principles calculations, we found that appropriate substitutions of both A + and B 3+ cations can reduce the band gaps of these materials to as low as 1.31 eV. We also discuss how the band gap in this class of materials is affected by cation radii, electronegativity of constituent elements, spin-orbit coupling, and structural modifications. In particular, the replacement of Al 3+ in NaAlSi 2 O 6 by another trivalent cation Tl 3+ results in the largest band-gap reduction and emergence of intermediate bands. We also found that all considered materials are still thermodynamically stable. This work provides a design approach for new environmentally benign and abundant materials for use in photovoltaics and optoelectronic devices. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

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.

Structural and electro-optical properties of bilayer graphyne like BN sheet

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2016-12-01

The structural, electronic and optical properties of bilayer graphyne like BN sheet (BNyne) with different stacking manners have been explored by the first-principles calculations. The stabilities of α-BNyne bilayers with different stacking manners are compared. The α-BNyne Bilayers have wide band gaps. Compared to the single α-BNyne, the numbers of energy bands are doubled due to the interlayer interactions and the band gap is reduced. The AB-I configuration has a direct band gap while the band gap becomes indirect for AA-II. The calculated ε2 (ω) of bilayer α-BNyne for (Eǁx) is similar to that of the monolayer α-BNyne, except for the small changes of peak positions and increasing of peak intensities. For (Eǁz), the first absorption peak occures at 3.86 eV, and the prominant peak of monolayer at 9.17 eV becomes broadened. These changes are related to the new transitions resulting from the band splitting.

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

Modification in band gap of zirconium complexes

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

Sharma, Mayank, E-mail: mayank30134@gmail.com; Singh, J.; Chouhan, S.

2016-05-06

The optical properties of zirconium complexes with amino acid based Schiff bases are reported here. The zirconium complexes show interesting stereo chemical features, which are applicable in organometallic and organic synthesis as well as in catalysis. The band gaps of both Schiff bases and zirconium complexes were obtained by UV-Visible spectroscopy. It was found that the band gap of zirconium complexes has been modified after adding zirconium compound to the Schiff bases.

Energy band gaps in graphene nanoribbons with corners

NASA Astrophysics Data System (ADS)

Szczȩśniak, Dominik; Durajski, Artur P.; Khater, Antoine; Ghader, Doried

2016-05-01

In the present paper, we study the relation between the band gap size and the corner-corner length in representative chevron-shaped graphene nanoribbons (CGNRs) with 120° and 150° corner edges. The direct physical insight into the electronic properties of CGNRs is provided within the tight-binding model with phenomenological edge parameters, developed against recent first-principle results. We show that the analyzed CGNRs exhibit inverse relation between their band gaps and corner-corner lengths, and that they do not present a metal-insulator transition when the chemical edge modifications are introduced. Our results also suggest that the band gap width for the CGNRs is predominantly governed by the armchair edge effects, and is tunable through edge modifications with foreign atoms dressing.

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

Data on energy-band-gap characteristics of composite nanoparticles obtained by modification of the amorphous potassium polytitanate in aqueous solutions of transition metal salts

PubMed Central

Zimnyakov, D.A.; Sevrugin, A.V.; Yuvchenko, S.A.; Fedorov, F.S.; Tretyachenko, E.V.; Vikulova, M.A.; Kovaleva, D.S.; Krugova, E.Y.; Gorokhovsky, A.V.

2016-01-01

Here we present the data on the energy-band-gap characteristics of composite nanoparticles produced by modification of the amorphous potassium polytitanate in aqueous solutions of different transition metal salts. Band gap characteristics are investigated using diffuse reflection spectra of the obtained powders. Calculated logarithmic derivative quantity of the Kubelka–Munk function reveals a presence of local maxima in the regions 0.5–1.5 eV and 1.6–3.0 eV which correspond to band gap values of the investigated materials. The values might be related to the constituents of the composite nanoparticles and intermediate products of their chemical interaction. PMID:27158654

Electronic structure of graphene- and BN-supported phosphorene

NASA Astrophysics Data System (ADS)

Davletshin, Artur R.; Ustiuzhanina, Svetlana V.; Kistanov, Andrey A.; Saadatmand, Danial; Dmitriev, Sergey V.; Zhou, Kun; Korznikova, Elena A.

2018-04-01

By using first-principles calculations, the effects of graphene and boron nitride (BN) substrates on the electronic properties of phosphorene are studied. Graphene-supported phosphorene is found to be metallic, while the BN-supported phosphorene is a semiconductor with a moderate band gap of 1.02 eV. Furthermore, the effects of the van der Waals interactions between the phosphorene and graphene or BN layers by means of the interlayer distance change are investigated. It is shown that the interlayer distance change leads to significant band gap size modulations and direct-indirect band gap transitions in the phosphorene-BN heterostructure. The presented band gap engineering of phosphorene may be a powerful technique for the fabrication of high-performance phosphorene-based nanodevices.

Tailoring of optical band gap by varying Zn content in Cd{sub 1-x}Zn{sub x}S thin films prepared by spray pyrolysis method

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

Kumar, Vipin, E-mail: vipinkumar28@yahoo.co.in; Sharma, D. K.; Agrawal, Sonalika

Cd{sub 1-X}Zn{sub X}S thin films (X = 0.2, 0.4, 0.6, 0.8) have been grown on glass substrate by spray pyrolysis technique using equimolar concentration aqueous solution of cadmium chloride, zinc acetate and thiourea. Prepared thin films have been characterized by UV-VIS spectrophotometer. The optical band gap of the films has been studied by transmission spectra in wavelength range 325-600nm. It has been observed that optical band gap increases with increasing zinc concentration. The optical band gap of these thin films varies from 2.59 to 3.20eV with increasing Zn content.

Determination of optical band gap of powder-form nanomaterials with improved accuracy

NASA Astrophysics Data System (ADS)

Ahsan, Ragib; Khan, Md. Ziaur Rahman; Basith, Mohammed Abdul

2017-10-01

Accurate determination of a material's optical band gap lies in the precise measurement of its absorption coefficients, either from its absorbance via the Beer-Lambert law or diffuse reflectance spectrum via the Kubelka-Munk function. Absorption coefficients of powder-form nanomaterials calculated from absorbance spectrum do not match those calculated from diffuse reflectance spectrum, implying the inaccuracy of the traditional optical band gap measurement method for such samples. We have modified the Beer-Lambert law and the Kubelka-Munk function with proper approximations for powder-form nanomaterials. Applying the modified method for powder-form nanomaterial samples, both absorbance and diffuse reflectance spectra yield exactly the same absorption coefficients and therefore accurately determine the optical band gap.

Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation.

PubMed

Bazylewski, Paul F; Nguyen, Van Luan; Bauer, Robert P C; Hunt, Adrian H; McDermott, Eamon J G; Leedahl, Brett D; Kukharenko, Andrey I; Cholakh, Seif O; Kurmaev, Ernst Z; Blaha, Peter; Moewes, Alexander; Lee, Young Hee; Chang, Gap Soo

2015-10-21

This study reports a scalable and economical method to open a band gap in single layer graphene by deposition of cobalt metal on its surface using physical vapor deposition in high vacuum. At low cobalt thickness, clusters form at impurity sites on the graphene without etching or damaging the graphene. When exposed to oxygen at room temperature, oxygen functional groups form in proportion to the cobalt thickness that modify the graphene band structure. Cobalt/Graphene resulting from this treatment can support a band gap of 0.30 eV, while remaining largely undamaged to preserve its structural and electrical properties. A mechanism of cobalt-mediated band opening is proposed as a two-step process starting with charge transfer from metal to graphene, followed by formation of oxides where cobalt has been deposited. Contributions from the formation of both CoO and oxygen functional groups on graphene affect the electronic structure to open a band gap. This study demonstrates that cobalt-mediated oxidation is a viable method to introduce a band gap into graphene at room temperature that could be applicable in electronics applications.

Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation

PubMed Central

Bazylewski, Paul F.; Nguyen, Van Luan; Bauer, Robert P.C.; Hunt, Adrian H.; McDermott, Eamon J. G.; Leedahl, Brett D.; Kukharenko, Andrey I.; Cholakh, Seif O.; Kurmaev, Ernst Z.; Blaha, Peter; Moewes, Alexander; Lee, Young Hee; Chang, Gap Soo

2015-01-01

This study reports a scalable and economical method to open a band gap in single layer graphene by deposition of cobalt metal on its surface using physical vapor deposition in high vacuum. At low cobalt thickness, clusters form at impurity sites on the graphene without etching or damaging the graphene. When exposed to oxygen at room temperature, oxygen functional groups form in proportion to the cobalt thickness that modify the graphene band structure. Cobalt/Graphene resulting from this treatment can support a band gap of 0.30 eV, while remaining largely undamaged to preserve its structural and electrical properties. A mechanism of cobalt-mediated band opening is proposed as a two-step process starting with charge transfer from metal to graphene, followed by formation of oxides where cobalt has been deposited. Contributions from the formation of both CoO and oxygen functional groups on graphene affect the electronic structure to open a band gap. This study demonstrates that cobalt-mediated oxidation is a viable method to introduce a band gap into graphene at room temperature that could be applicable in electronics applications. PMID:26486966

The shift of optical band gap in W-doped ZnO with oxygen pressure and doping level

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

Chu, J.; Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Science, Chongqing 400714; Peng, X.Y.

2014-06-01

Highlights: • CVD–PLD co-deposition technique was used. • Better crystalline of the ZnO samples causes the redshift of the optical band gap. • Higher W concentration induces blueshift of the optical band gap. - Abstract: Tungsten-doped (W-doped) zinc oxide (ZnO) nanostructures were synthesized on quartz substrates by pulsed laser and hot filament chemical vapor co-deposition technique under different oxygen pressures and doping levels. We studied in detail the morphological, structural and optical properties of W-doped ZnO by SEM, XPS, Raman scattering, and optical transmission spectra. A close correlation among the oxygen pressure, morphology, W concentrations and the variation of bandmore » gaps were investigated. XPS and Raman measurements show that the sample grown under the oxygen pressure of 2.7 Pa has the maximum tungsten concentration and best crystalline structure, which induces the redshift of the optical band gap. The effect of W concentration on the change of morphology and shift of optical band gap was also studied for the samples grown under the fixed oxygen pressure of 2.7 Pa.« less

Spatial filtering with photonic crystals

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

Maigyte, Lina; Staliunas, Kestutis; Institució Catalana de Recerca i Estudis Avançats

2015-03-15

Photonic crystals are well known for their celebrated photonic band-gaps—the forbidden frequency ranges, for which the light waves cannot propagate through the structure. The frequency (or chromatic) band-gaps of photonic crystals can be utilized for frequency filtering. In analogy to the chromatic band-gaps and the frequency filtering, the angular band-gaps and the angular (spatial) filtering are also possible in photonic crystals. In this article, we review the recent advances of the spatial filtering using the photonic crystals in different propagation regimes and for different geometries. We review the most evident configuration of filtering in Bragg regime (with the back-reflection—i.e., inmore » the configuration with band-gaps) as well as in Laue regime (with forward deflection—i.e., in the configuration without band-gaps). We explore the spatial filtering in crystals with different symmetries, including axisymmetric crystals; we discuss the role of chirping, i.e., the dependence of the longitudinal period along the structure. We also review the experimental techniques to fabricate the photonic crystals and numerical techniques to explore the spatial filtering. Finally, we discuss several implementations of such filters for intracavity spatial filtering.« less

Photocatalytic hydrogen generation from water under visible light using core/shell nano-catalysts.

PubMed

Wang, X; Shih, K; Li, X Y

2010-01-01

A microemulsion technique was employed to synthesize nano-sized photocatalysts with a core (CdS)/shell (ZnS) structure. The primary particles of the photocatalysts were around 10 nm, and the mean size of the catalyst clusters in water was about 100 nm. The band gaps of the catalysts ranged from 2.25 to 2.46 eV. The experiments of photocatalytic H(2) generation showed that the catalysts (CdS)(x)/(ZnS)(1-x) with x ranging from 0.1 to 1 were able to produce hydrogen from water photolysis under visible light. The catalyst with x=0.9 had the highest rate of hydrogen production. The catalyst loading density also influenced the photo-hydrogen production rate, and the best catalyst concentration in water was 1 g L(-1). The stability of the nano-catalysts in terms of size, morphology and activity was satisfactory during an extended test period for a specific hydrogen production rate of 2.38 mmol g(-1) L(-1) h(-1) and a quantum yield of 16.1% under visible light (165 W Xe lamp, lambda>420 nm). The results demonstrate that the (CdS)/(ZnS) core/shell nano-particles are a novel photo-catalyst for renewable hydrogen generation from water under visible light. This is attributable to the large band-gap ZnS shell that separates the electron/hole pairs generated by the CdS core and hence reduces their recombinations.

Microwave emulations and tight-binding calculations of transport in polyacetylene

NASA Astrophysics Data System (ADS)

Stegmann, Thomas; Franco-Villafañe, John A.; Ortiz, Yenni P.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.

2017-01-01

A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene.

Band gap opening of bilayer graphene by F4-TCNQ molecular doping and externally applied electric field.

PubMed

Tian, Xiaoqing; Xu, Jianbin; Wang, Xiaomu

2010-09-09

The band gap opening of bilayer graphene with one side surface adsorption of F4-TCNQ is reported. F4-TCNQ doped bilayer graphene shows p-type semiconductor characteristics. With a F4-TCNQ concentration of 1.3 x 10(-10) mol/cm(2), the charge transfer between each F4-TCNQ molecule and graphene is 0.45e, and the built-in electric field, E(bi), between the graphene layers could reach 0.070 V/A. The charge transfer and band gap opening of the F4-TCNQ-doped graphene can be further modulated by an externally applied electric field (E(ext)). At 0.077 V/A, the gap opening at the Dirac point (K), DeltaE(K) = 306 meV, and the band gap, E(g) = 253 meV, are around 71% and 49% larger than those of the pristine bilayer under the same E(ext).

Graphene-induced band gap renormalization in polythiophene: a many-body perturbation study

NASA Astrophysics Data System (ADS)

Marsusi, F.; Fedorov, I. A.; Gerivani, S.

2018-01-01

Density functional theory and many-body perturbation theory at the G0W0 level are employed to study the electronic properties of polythiophene (PT) adsorbed on the graphene surface. Analysis of the charge density difference shows that substrate-adsorbate interaction leads to a strong physisorption and interfacial electric dipole moment formation. The electrostatic potential displays a  -0.19 eV shift in the graphene work function from its initial value of 4.53 eV, as the result of the interaction. The LDA band gap of the polymer does not show any change. However, the band structure exhibits weak orbital hybridizations resulting from slight overlapping between the polymer and graphene states wave functions. The interfacial polarization effects on the band gap and levels alignment are investigated at the G0W0 level and show a notable reduction of PT band gap compared to that of the isolated chain.

Thermal tuning on band gaps of 2D phononic crystals considering adhesive layers

NASA Astrophysics Data System (ADS)

Zhou, Xiaoliang; Chen, Jialin; Li, Yuhang; Sun, Yuxin; Xing, Yufeng

2018-02-01

Phononic crystals are very attractive in many applications, such as noise reduction, filters and vibration isolation, due to their special forbidden band gap structures. In the present paper, the investigation of tunable band gaps of 2D phononic crystals with adhesive layers based on thermal changing is conducted. Based on the lumped-mass method, an analytical model of 2D phononic crystals with relatively thin adhesive layers is established, in which the in-plane and out-of-plane modes are both in consideration. The adhesive material is sensitive to temperature so that the band structure can be tuned and controlled by temperature variation. As temperature increases from 20 °C-80 °C, the first band gap shifts to the frequency zone around 10 kHz, which is included by the audible frequency range. The results propose an important guideline for applications, such as noise suppression using the 2D phononic crystals.

Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic–inorganic trihalide perovskites

PubMed Central

Kong, Lingping; Liu, Gang; Gong, Jue; Hu, Qingyang; Schaller, Richard D.; Dera, Przemyslaw; Zhang, Dongzhou; Liu, Zhenxian; Yang, Wenge; Zhu, Kai; Tang, Yuzhao; Wang, Chuanyi; Wei, Su-Huai; Xu, Tao; Mao, Ho-kwang

2016-01-01

The organic–inorganic hybrid lead trihalide perovskites have been emerging as the most attractive photovoltaic materials. As regulated by Shockley–Queisser theory, a formidable materials science challenge for improvement to the next level requires further band-gap narrowing for broader absorption in solar spectrum, while retaining or even synergistically prolonging the carrier lifetime, a critical factor responsible for attaining the near-band-gap photovoltage. Herein, by applying controllable hydrostatic pressure, we have achieved unprecedented simultaneous enhancement in both band-gap narrowing and carrier-lifetime prolongation (up to 70% to ∼100% increase) under mild pressures at ∼0.3 GPa. The pressure-induced modulation on pure hybrid perovskites without introducing any adverse chemical or thermal effect clearly demonstrates the importance of band edges on the photon–electron interaction and maps a pioneering route toward a further increase in their photovoltaic performance. PMID:27444014

Inverse problem of the vibrational band gap of periodically supported beam

NASA Astrophysics Data System (ADS)

Shi, Xiaona; Shu, Haisheng; Dong, Fuzhen; Zhao, Lei

2017-04-01

The researches of periodic structures have a long history with the main contents confined in the field of forward problem. In this paper, the inverse problem is considered and an overall frame is proposed which includes two main stages, i.e., the band gap criterion and its optimization. As a preliminary investigation, the inverse problem of the flexural vibrational band gap of a periodically supported beam is analyzed. According to existing knowledge of its forward problem, the band gap criterion is given in implicit form. Then, two cases with three independent parameters, namely the double supported case and the triple one, are studied in detail and the explicit expressions of the feasible domain are constructed by numerical fitting. Finally, the parameter optimization of the double supported case with three variables is conducted using genetic algorithm aiming for the best mean attenuation within specified frequency band.

First-principles study of direct and narrow band gap semiconducting β -CuGaO 2

DOE PAGES

Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai-Zhuang; ...

2015-04-16

Semiconducting oxides have attracted much attention due to their great stability in air or water and the abundance of oxygen. Recent success in synthesizing a metastable phase of CuGaO 2 with direct narrow band gap opens up new applications of semiconducting oxides as absorber layer for photovoltaics. Using first-principles density functional theory calculations, we investigate the thermodynamic and mechanical stabilities as well as the structural and electronic properties of the β-CuGaO 2 phase. Our calculations show that the β-CuGaO 2 structure is dynamically and mechanically stable. The energy band gap is confirmed to be direct at the Γ point ofmore » Brillouin zone. In conclusion, the optical absorption occurs right at the band gap edge and the density of states near the valance band maximum is large, inducing an intense absorption of light as observed in experiment.« less

Determination of band structure parameters and the quasi-particle gap of CdSe quantum dots by cyclic voltammetry.

PubMed

Inamdar, Shaukatali N; Ingole, Pravin P; Haram, Santosh K

2008-12-01

Band structure parameters such as the conduction band edge, the valence band edge and the quasi-particle gap of diffusing CdSe quantum dots (Q-dots) of various sizes were determined using cyclic voltammetry. These parameters are strongly dependent on the size of the Q-dots. The results obtained from voltammetric measurements are compared to spectroscopic and theoretical data. The fit obtained to the reported calculations based on the semi-empirical pseudopotential method (SEPM)-especially in the strong size-confinement region, is the best reported so far, according to our knowledge. For the smallest CdSe Q-dots, the difference between the quasi-particle gap and the optical band gap gives the electron-hole Coulombic interaction energy (J(e1,h1)). Interband states seen in the photoluminescence spectra were verified with cyclic voltammetry measurements.

Diamond /111/ studied by electron energy loss spectroscopy in the characteristic loss region

NASA Technical Reports Server (NTRS)

Pepper, S. V.

1982-01-01

Unoccupied surface states on diamond (111) annealed at greater than 900 C are studied by electron energy loss spectroscopy with valence band excitation. A feature found at 2.1 eV loss energy is attributed to an excitation from occupied surface states into unoccupied surface states of energy within the bulk band gap. A surface band gap of approximately 1 eV is estimated. This result supports a previous suggestion for unoccupied band gap states based on core level energy loss spectroscopy. Using the valence band excitation energy loss spectrosocpy, it is also suggested that hydrogen is removed from the as-polished diamond surface by a Menzel-Gomer-Redhead mechanism.

Creation of quasi-Dirac points in the Floquet band structure of bilayer graphene.

PubMed

Cheung, W M; Chan, K S

2017-06-01

We study the Floquet quasi-energy band structure of bilayer graphene when it is illuminated by two laser lights with frequencies [Formula: see text] and [Formula: see text] using Floquet theory. We focus on the dynamical gap formed by the conduction band with Floquet index  =  -1 and the valence band with Floquet index  =  +1 to understand how Dirac points can be formed. It is found that the dynamical gap does not have rotation symmetry in the momentum space, and quasi-Dirac points, where the conduction and valence bands almost touch, can be created when the dynamical gap closes along some directions with suitably chosen radiation parameters. We derive analytical expressions for the direction dependence of the dynamical gaps using Lowdin perturbation theory to gain a better understanding of the formation of quasi-Dirac points. When both radiations are circularly polarized, the gap can be exactly zero along some directions, when only the first and second order perturbations are considered. Higher order perturbations can open a very small gap in this case. When both radiations are linearly polarized, the gap can be exactly zero up to the fourth order perturbation and more than one quasi-Dirac point is formed. We also study the electron velocity around a dynamical gap and show that the magnitude of the velocity drops to values close to zero when the k vector is near to the gap minimum. The direction of the velocity also changes around the gap minimum, and when the gap is larger in value the change in the velocity direction is more gradual. The warping effect does not affect the formation of a Dirac point along the k x axis, while it prevents its formation when there is phase shift between the two radiations.

Hole superconductivity in a generalized two-band model

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

Hong, X.Q.; Hirsch, J.E.

1992-06-01

We study superconductivity in a two-band model that generalizes the model introduced by Suhl, Matthias, and Walker: All possible interaction terms coupling both bands are included. The pairing interaction is assumed to originate in the momentum dependence of the intraband interactions that arises in the model of hole superconductivity. The model generically displays a single critical temperature and two gaps, with the larger gap associated with the band with strongest holelike character to the carriers. The dependence of the critical temperature and of the magnitudes of the gaps on the various parameters in the Hamiltonian is studied.

Impurity-Band Model for GaP1-xNx

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

Fluegel, B.; Zhang, Y.; Geisz, J. F.

2005-11-01

Low-temperature absorption studies on free-standing GaP1-xNx films provide direct experimental evidence that the host conduction-band minimum (CBM) near X1C does not plunge downward with increased nitrogen doping, contrary to what has been suggested recently; rather, it remains stationary for x up to 0.1%. This fact, combined with the results of earlier studies of the CBM at ..GAMMA.. and conduction-band edge near L, confirms that the giant bandgap lowering observed in GaP1-xNx results from a CBM that evolves purely from nitrogen impurity bands.

Optical band gap in a cholesteric elastomer doped by metallic nanospheres

NASA Astrophysics Data System (ADS)

Hernández, Julio C.; Reyes, J. Adrián

2017-12-01

We analyzed the optical band gaps for axially propagating electromagnetic waves throughout a metallic doped cholesteric elastomer. The composed medium is made of metallic nanospheres (silver) randomly dispersed in a cholesteric elastomer liquid crystal whose dielectric properties can be represented by a resonant effective uniaxial tensor. We found that the band gap properties of the periodic system greatly depend on the volume fraction of nanoparticles in the cholesteric elastomer. In particular, we observed a displacement of the reflection band for quite small fraction volumes whereas for larger values of this fraction there appears a secondary band in the higher frequency region. We also have calculated the transmittance and reflectance spectra for our system. These calculations verify the mentioned band structure and provide additional information about the polarization features of the radiation.

Bands dispersion and charge transfer in β-BeH2

NASA Astrophysics Data System (ADS)

Trivedi, D. K.; Galav, K. L.; Joshi, K. B.

2018-04-01

Predictive capabilities of ab-initio method are utilised to explore bands dispersion and charge transfer in β-BeH2. Investigations are carried out using the linear combination of atomic orbitals method at the level of density functional theory. The crystal structure and related parameters are settled by coupling total energy calculations with the Murnaghan equation of state. Electronic bands dispersion from PBE-GGA is reported. The PBE-GGA, and PBE0 hybrid functional, show that β-BeH2 is a direct gap semiconductor with 1.18 and 2.40 eV band gap. The band gap slowly decreases with pressure and beyond l00 GPa overlap of conduction and valence bands at the r point is observed. Charge transfer is studied by means of Mullikan population analysis.

Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds

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

Huang, Jun-ben; Xinjiang Key Laboratory of Electronic Information Material and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011; Mamat, Mamatrishat, E-mail: mmtrxt@xju.edu.cn

In this research work, Ag-containing quaternary-chalcogenide compounds KAg{sub 2}TS{sub 4} (T=P, Sb) (I-II) and RbAg{sub 2}SbS{sub 4} (III) have been studied by means of Density Functional Theory as potential IR nonlinear optical materials. The origin of wide band gap, different optical anisotropy and large SHG response is explained via a combination of density of states, electronic density difference and bond population analysis. It is indicated that the different covalent interaction behavior of P-S and Sb-S bonds dominates the band gap and birefringence. Specifically, the Ag-containing chalcogenide compound KAg{sub 2}PS{sub 4} possesses wide band gap and SHG response comparable with thatmore » of AgGaS{sub 2}. By exploring the origin of the band gap and NLO response for compounds KAg{sub 2}TS{sub 4} (T=P, Sb), we found the determination factor to the properties is different, especially the roles of Ag-d orbitals and bonding behavior of P-S or Sb-S. Thus, the compounds KAg{sub 2}TS{sub 4} (T=P, Sb) and RbAg{sub 2}SbS{sub 4} can be used in infrared (IR) region. - Graphical abstract: Metal thiophosphates RbPbPS{sub 4} and KSbP{sub 2}S{sub 6} have a similar band gap with KAg{sub 2}PS{sub 4}. However, based on first principles calculated results it shown that KAg{sub 2}PS{sub 4} possesses wide band gap (3.02 eV) and relatively large SHG response. Display Omitted.« less

On the role of micro-inertia in enriched continuum mechanics

NASA Astrophysics Data System (ADS)

Madeo, Angela; Neff, Patrizio; Aifantis, Elias C.; Barbagallo, Gabriele; d'Agostino, Marco Valerio

2017-02-01

In this paper, the role of gradient micro-inertia terms η ¯ ∥ ∇ u,t∥2 and free micro-inertia terms η ∥P,t∥2 is investigated to unveil their respective effects on the dynamic behaviour of band-gap metamaterials. We show that the term η ¯ ∥ ∇ u,t∥2 alone is only able to disclose relatively simplified dispersive behaviour. On the other hand, the term η ∥P,t∥2 alone describes the full complex behaviour of band-gap metamaterials. A suitable mixing of the two micro-inertia terms allows us to describe a new feature of the relaxed-micromorphic model, i.e. the description of a second band-gap occurring for higher frequencies. We also show that a split of the gradient micro-inertia η ¯ ∥ ∇ u,t∥2, in the sense of Cartan-Lie decomposition of matrices, allows us to flatten separately the longitudinal and transverse optic branches, thus giving us the possibility of a second band-gap. Finally, we investigate the effect of the gradient inertia η ¯ ∥ ∇ u,t∥2 on more classical enriched models such as the Mindlin-Eringen and the internal variable ones. We find that the addition of such a gradient micro-inertia allows for the onset of one band-gap in the Mindlin-Eringen model and three band-gaps in the internal variable model. In this last case, however, non-local effects cannot be accounted for, which is a too drastic simplification for most metamaterials. We conclude that, even when adding gradient micro-inertia terms, the relaxed micromorphic model remains the best performing one, among the considered enriched models, for the description of non-local band-gap metamaterials.

The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS₂: A First-Principles Study.

PubMed

Wang, Weidong; Bai, Liwen; Yang, Chenguang; Fan, Kangqi; Xie, Yong; Li, Minglin

2018-01-31

Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS₂ are investigated by using the first-principles method. For the O-doped pure monolayer WS₂, four sizes (2 × 2 × 1, 3 × 3 × 1, 4 × 4 × 1 and 5 × 5 × 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 × 2 × 1 supercell with 12.5% O doping concentration, the band gap of O-doped pure WS₂ is reduced by 8.9% displaying an indirect band gap. The band gaps in 3 × 3 × 1 and 4 × 4 × 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 × 5 × 1 supercell with 2.0% O doping concentration is quite close to that of the pure monolayer WS₂. Then, two typical point defects, including sulfur single-vacancy (V S ) and sulfur divacancy (V 2S ), are introduced to probe the influences of O doping on the electronic properties of WS₂ monolayers. The observations from DFT calculations show that O doping can broaden the band gap of monolayer WS₂ with V S defect to a certain degree, but weaken the band gap of monolayer WS₂ with V 2S defect. Doping O element into either pure or sulfur vacancy-defect monolayer WS₂ cannot change their band gaps significantly, however, it still can be regarded as a potential method to slightly tune the electronic properties of monolayer WS₂.

On the role of micro-inertia in enriched continuum mechanics

PubMed Central

Neff, Patrizio; Aifantis, Elias C.; Barbagallo, Gabriele; d’Agostino, Marco Valerio

2017-01-01

In this paper, the role of gradient micro-inertia terms η¯∥ ∇u,t∥2 and free micro-inertia terms η∥P,t∥2 is investigated to unveil their respective effects on the dynamic behaviour of band-gap metamaterials. We show that the term η¯∥ ∇u,t∥2 alone is only able to disclose relatively simplified dispersive behaviour. On the other hand, the term η∥P,t∥2 alone describes the full complex behaviour of band-gap metamaterials. A suitable mixing of the two micro-inertia terms allows us to describe a new feature of the relaxed-micromorphic model, i.e. the description of a second band-gap occurring for higher frequencies. We also show that a split of the gradient micro-inertia η¯∥ ∇u,t∥2, in the sense of Cartan–Lie decomposition of matrices, allows us to flatten separately the longitudinal and transverse optic branches, thus giving us the possibility of a second band-gap. Finally, we investigate the effect of the gradient inertia η¯∥ ∇u,t∥2 on more classical enriched models such as the Mindlin–Eringen and the internal variable ones. We find that the addition of such a gradient micro-inertia allows for the onset of one band-gap in the Mindlin–Eringen model and three band-gaps in the internal variable model. In this last case, however, non-local effects cannot be accounted for, which is a too drastic simplification for most metamaterials. We conclude that, even when adding gradient micro-inertia terms, the relaxed micromorphic model remains the best performing one, among the considered enriched models, for the description of non-local band-gap metamaterials. PMID:28293136

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

Optical study of the band structure of wurtzite GaP nanowires

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

Assali, S., E-mail: simone.assali@polymtl.ca; Greil, J.; Zardo, I.

2016-07-28

We investigated the optical properties of wurtzite (WZ) GaP nanowires by performing photoluminescence (PL) and time-resolved PL measurements in the temperature range from 4 K to 300 K, together with atom probe tomography to identify residual impurities in the nanowires. At low temperature, the WZ GaP luminescence shows donor-acceptor pair emission at 2.115 eV and 2.088 eV, and Burstein-Moss band-filling continuum between 2.180 and 2.253 eV, resulting in a direct band gap above 2.170 eV. Sharp exciton α-β-γ lines are observed at 2.140–2.164–2.252 eV, respectively, showing clear differences in lifetime, presence of phonon replicas, and temperature-dependence. The excitonic nature of those peaks is critically discussed, leading tomore » a direct band gap of ∼2.190 eV and to a resonant state associated with the γ-line ∼80 meV above the Γ{sub 8C} conduction band edge.« less

Anisotropic Effective Mass, Optical Property, and Enhanced Band Gap in BN/Phosphorene/BN Heterostructures.

PubMed

Hu, Tao; Hong, Jisang

2015-10-28

Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, the phosphorus has a trouble of degradation due to oxidation. Hereby, we propose that the electrical and optical anisotropic properties can be preserved by encapsulating into hexagonal boron nitride (h-BN). We found that the h-BN contributed to enhancing the band gap of the phosphorene layer. Comparing the band gap of the pristine phosphorene layer, the band gap of the phosphorene/BN(1ML) system was enhanced by 0.15 eV. It was further enhanced by 0.31 eV in the BN(1ML)/phosphorene/BN(1ML) trilayer structure. However, the band gap was not further enhanced when we increased the thickness of the h-BN layers even up to 4 MLs. Interestingly, the anisotropic effective mass and optical property were still preserved in BN/phosphorene/BN heterostructures. Overall, we predict that the capping of phosphorene by the h-BN layers can be an excellent solution to protect the intrinsic properties of the phosphorene.

Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys

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

Li, Keyan; Kang, Congying; Xue, Dongfeng, E-mail: dongfeng@ciac.jl.cn

2012-10-15

In this work, the bulk moduli and band gaps of M{sub x}Zn{sub 1−x}O (M = Be, Mg, Ca, Cd) alloys in the whole composition range were quantitatively calculated by using the electronegativity-related models for bulk modulus and band gap, respectively. We found that the change trends of bulk modulus and band gap with an increase of M concentration x are same for Be{sub x}Zn{sub 1−x}O and Cd{sub x}Zn{sub 1−x}O, while the change trends are reverse for Mg{sub x}Zn{sub 1−x}O and Ca{sub x}Zn{sub 1−x}O. It was revealed that the bulk modulus is related to the valence electron density of atoms whereasmore » the band gap is strongly influenced by the detailed chemical bonding behaviors of constituent atoms. The current work provides us a useful guide to compositionally design advanced alloy materials with both good mechanical and optoelectronic properties.« less

Modulation of band gap by an applied electric field in BN-based heterostructures

NASA Astrophysics Data System (ADS)

Luo, M.; Xu, Y. E.; Zhang, Q. X.

2018-05-01

First-principles density functional theory (DFT) calculations are performed on the structural and electronic properties of the SiC/BN van der Waals (vdW) heterostructures under an external electric field (E-field). Our results reveal that the SiC/BN vdW heterostructure has a direct band gap of 2.41 eV in the raw. The results also imply that electrons are likely to transfer from BN to SiC monolayer due to the deeper potential of BN monolayer. It is also observed that, by applying an E-field, ranging from -0.50 to +0.65 V/Å, the band gap decreases from 2.41 eV to zero, which presents a parabola-like relationship around 0.0 V/Å. Through partial density of states (PDOS) plots, it is revealed that, p orbital of Si, C, B, and N atoms are responsible for the significant variations of band gap. These obtained results predict that, the electric field tunable band gap of the SiC/BN vdW heterostructures carries potential applications for nanoelectronics and spintronic device applications.

On the sub-band gap optical absorption in heat treated cadmium sulphide thin film deposited on glass by chemical bath deposition technique

NASA Astrophysics Data System (ADS)

Chattopadhyay, P.; Karim, B.; Guha Roy, S.

2013-12-01

The sub-band gap optical absorption in chemical bath deposited cadmium sulphide thin films annealed at different temperatures has been critically analyzed with special reference to Urbach relation. It has been found that the absorption co-efficient of the material in the sub-band gap region is nearly constant up to a certain critical value of the photon energy. However, as the photon energy exceeds the critical value, the absorption coefficient increases exponentially indicating the dominance of Urbach rule. The absorption coefficients in the constant absorption region and the Urbach region have been found to be sensitive to annealing temperature. A critical examination of the temperature dependence of the absorption coefficient indicates two different kinds of optical transitions to be operative in the sub-band gap region. After a careful analyses of SEM images, energy dispersive x-ray spectra, and the dc current-voltage characteristics, we conclude that the absorption spectra in the sub-band gap domain is possibly associated with optical transition processes involving deep levels and the grain boundary states of the material.

Synthesis of copper quantum dots by chemical reduction method and tailoring of its band gap

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

Prabhash, P. G.; Nair, Swapna S., E-mail: swapna.s.nair@gmail.com

Metallic copper nano particles are synthesized with citric acid and CTAB (cetyltrimethylammonium bromide) as surfactant and chlorides as precursors. The particle size and surface morphology are analyzed by High Resolution Transmission Electron Microscopy. The average size of the nano particle is found to be 3 - 10 nm. The optical absorption characteristics are done by UV-Visible spectrophotometer. From the Tauc plots, the energy band gaps are calculated and because of their smaller size the particles have much higher band gap than the bulk material. The energy band gap is changed from 3.67 eV to 4.27 eV in citric acid coatedmore » copper quantum dots and 4.17 eV to 4.52 eV in CTAB coated copper quantum dots.« less

Strong interplay between structure and electronic properties in CuIn(S,Se){2}: a first-principles study.

PubMed

Vidal, Julien; Botti, Silvana; Olsson, Pär; Guillemoles, Jean-François; Reining, Lucia

2010-02-05

We present a first-principles study of the electronic properties of CuIn(S,Se){2} (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contrasts with the observed stability of the band gap of CIS solar panels under operating conditions, where a relatively large dispersion of values for u occurs. We solve this apparent paradox considering the coupled effect on the band gap of copper vacancies and lattice distortions. The correct treatment of d electrons in these materials requires going beyond density functional theory, and GW self-consistency is critical to evaluate the quasiparticle gap and the valence band maximum.

Determination of the optical band-gap energy of cubic and hexagonal boron nitride using luminescence excitation spectroscopy

NASA Astrophysics Data System (ADS)

Evans, D. A.; McGlynn, A. G.; Towlson, B. M.; Gunn, M.; Jones, D.; Jenkins, T. E.; Winter, R.; Poolton, N. R. J.

2008-02-01

Using synchrotron-based luminescence excitation spectroscopy in the energy range 4-20 eV at 8 K, the indirect Γ-X optical band-gap transition in cubic boron nitride is determined as 6.36 ± 0.03 eV, and the quasi-direct band-gap energy of hexagonal boron nitride is determined as 5.96 ± 0.04 eV. The composition and structure of the materials are self-consistently established by optically detected x-ray absorption spectroscopy, and both x-ray diffraction and Raman measurements on the same samples give independent confirmation of their chemical and structural purity: together, the results are therefore considered as providing definitive measurements of the optical band-gap energies of the two materials.

Electronic and optical properties of the LiCdX (X = N, P, As and Sb) filled-tetrahedral compounds with the Tran–Blaha modified Becke–Johnson density functional

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

Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr; Bin-Omran, S.; Department of Physics, Faculty of Science & Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942

Highlights: • Electronic and optical properties of the LiCdX compounds have been predicted. • Tran–Blaha-modified Becke–Johnson functional significantly improves the band gap. • We predict a direct band gap in all of the considered LiCdX compounds. • Origin of the peaks in the optical spectra is determined. - Abstract: The structural, electronic and optical properties of the LiCdN, LiCdP, LiCdAs and LiCdSb filled-tetrahedral compounds have been explored from first-principles. The calculated structural parameters are consistent with the available experimental results. Since DFT with the common LDA and GGA underestimates the band gap, we use a new developed functional able tomore » accurately describe the electronic structure of semiconductors, namely the Tran–Blaha-modified Becke–Johnson potential. The four investigated compounds demonstrate semiconducting behavior with direct band gap ranging from about 0.32 to 1.65 eV. The charge-carrier effective masses are evaluated at the topmost valence band and at the bottommost conduction band. The evolution of the value and nature of the energy band gap under pressure effect is also investigated. The frequency-dependent complex dielectric function and some macroscopic optical constants are estimated. The microscopic origins of the structures in the optical spectra are determined in terms of the calculated energy band structures.« less

Low band gap frequencies and multiplexing properties in 1D and 2D mass spring structures

NASA Astrophysics Data System (ADS)

Aly, Arafa H.; Mehaney, Ahmed

2016-11-01

This study reports on the propagation of elastic waves in 1D and 2D mass spring structures. An analytical and computation model is presented for the 1D and 2D mass spring systems with different examples. An enhancement in the band gap values was obtained by modeling the structures to obtain low frequency band gaps at small dimensions. Additionally, the evolution of the band gap as a function of mass value is discussed. Special attention is devoted to the local resonance property in frequency ranges within the gaps in the band structure for the corresponding infinite periodic lattice in the 1D and 2D mass spring system. A linear defect formed of a row of specific masses produces an elastic waveguide that transmits at the narrow pass band frequency. The frequency of the waveguides can be selected by adjusting the mass and stiffness coefficients of the materials constituting the waveguide. Moreover, we pay more attention to analyze the wave multiplexer and DE-multiplexer in the 2D mass spring system. We show that two of these tunable waveguides with alternating materials can be employed to filter and separate specific frequencies from a broad band input signal. The presented simulation data is validated through comparison with the published research, and can be extended in the development of resonators and MEMS verification.

Pressure effects on band structures in dense lithium

NASA Astrophysics Data System (ADS)

Goto, Naoyuki; Nagara, Hitose

2012-07-01

We studied the change of the band structures in some structures of Li predicted at high pressures, using GGA and GW calculations. The width of the 1s band coming from the 1s electron of Li shows broadening by the pressurization, which is the normal behavior of bands at high pressure. The width of the band just below the Fermi level decreases by the pressurization, which is an opposite behavior to the normal bands. The character of this narrowing band is mostly p-like with a little s-like portion. The band gaps in some structures are really observed even by the GGA calculations. The gaps by the GW calculations increase to about 1.5 times the GGA values. Generally the one-shot GW calculation (diagonal only calculations) gives more reliable values than the GGA, but it may fail to predict band gaps for the case where band dispersion shows complex crossing near the Fermi level. There remains some structures for which GW calculations with off-diagonal elements taken into account are needed to identify the phase to be metallic or semiconducting.

Thermophotovoltaic conversion using selective infrared line emitters and large band gap photovoltaic devices

DOEpatents

Brandhorst, Jr., Henry W.; Chen, Zheng

2000-01-01

Efficient thermophotovoltaic conversion can be performed using photovoltaic devices with a band gap in the 0.75-1.4 electron volt range, and selective infrared emitters chosen from among the rare earth oxides which are thermally stimulated to emit infrared radiation whose energy very largely corresponds to the aforementioned band gap. It is possible to use thermovoltaic devices operating at relatively high temperatures, up to about 300.degree. C., without seriously impairing the efficiency of energy conversion.

Electrical, Optical and Structural Studies of INAS/INGASB VLWIR Superlattices

DTIC Science & Technology

2013-01-01

period measured by x-ray diffraction and the optical band gap energy determined by the photoresponse spectra. Sample InAs (Å) GaSb (Å) In (%) IF (Å...8x8 EFA. 22 Temperature-dependent lattice constants, band gap energies , and other physical data for InAs and GaSb are taken from Vurgaftman et al...gallium antimonide to achieve energy band gaps less than 50 meV with a superlattice period on the order of 68 Å. Similar to the work reported on

Electronic and transport properties of zigzag carbon nanotubes with the presence of periodical antidot and boron/nitride doping defects

NASA Astrophysics Data System (ADS)

Zoghi, Milad; Yazdanpanah Goharrizi, Arash; Mirjalili, Seyed Mohammad; Kabir, M. Z.

2018-06-01

Electronic and transport properties of Carbon nanotubes (CNTs) are affected by the presence of physical or chemical defects in their structures. In this paper, we present novel platforms of defected zigzag CNTs (Z-CNTs) in which two topologies of antidot and Boron/Nitride (BN) doping defects are periodically imposed throughout the length of perfect tubes. Using the tight binding model and the non-equilibrium Green’s function method, it is realized that the quantum confinement of Z-CNTs is modified by the presence of such defects. This new quantum confinement results in the appearance of mini bands and mini gaps in the transmission spectra, as well as a modified band structure and band gap size. The modified band gap could be either larger or smaller than the intrinsic band gap of a perfect tube, which is determined by the category of Z-CNT. The in-depth analysis shows that the size of the modified band gap is the function of several factors consisting of: the radii of tube (D r), the distance between adjacent defects (d d), the utilized defect topology, and the kind of defect (antidot or BN doping). Furthermore, taking advantage of the tunable band gap size of Z-CNT with the presence of periodical defects, new platforms of defect-based Z-CNT resonant tunneling diode (RTD) are proposed for the first time. Our calculations demonstrate the apparition of resonances in transmission spectra and the negative differential resistance in the I-V characteristics for such RTD platforms.

Efficient Photocatalytic Hydrogen Evolution via Band Alignment Tailoring: Controllable Transition from Type-I to Type-II.

PubMed

Cheng, Zhongzhou; Wang, Fengmei; Shifa, Tofik Ahmed; Jiang, Chao; Liu, Quanlin; He, Jun

2017-11-01

Considering the sizable band gap and wide spectrum response of tin disulfide (SnS 2 ), ultrathin SnS 2 nanosheets are utilized as solar-driven photocatalyst for water splitting. Designing a heterostructure based on SnS 2 is believed to boost their catalytic performance. Unfortunately, it has been quite challenging to explore a material with suitable band alignment using SnS 2 nanomaterials for photocatalytic hydrogen generation. Herein, a new strategy is used to systematically tailor the band alignment in SnS 2 based heterostructure to realize efficient H 2 production under sunlight. A Type-I to Type-II band alignment transition is demonstrated via introducing an interlayer of Ce 2 S 3 , a potential photocatalyst for H 2 evolution, between SnS 2 and CeO 2 . Subsequently, this heterostructure demonstrates tunability in light absorption, charge transfer kinetics, and material stability. The optimized heterostructure (SnS 2 -Ce 2 S 3 -CeO 2 ) exhibits an incredibly strong light absorption ranging from deep UV to infrared light. Significantly, it also shows superior hydrogen generation with the rate of 240 µmol g -1 h -1 under the illumination of simulated sunlight with a very good stability. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spin-dependent electron many-body effects in GaAs

NASA Astrophysics Data System (ADS)

Nemec, P.; Kerachian, Y.; van Driel, H. M.; Smirl, Arthur L.

2005-12-01

Time- and polarization-resolved differential transmission measurements employing same and oppositely circularly polarized 150fs optical pulses are used to investigate spin characteristics of conduction band electrons in bulk GaAs at 295K . Electrons and holes with densities in the 2×1016cm-3-1018cm-3 range are generated and probed with pulses whose center wavelength is between 865 and 775nm . The transmissivity results can be explained in terms of the spin sensitivity of both phase-space filling and many-body effects (band-gap renormalization and screening of the Coulomb enhancement factor). For excitation and probing at 865nm , just above the band-gap edge, the transmissivity changes mainly reflect spin-dependent phase-space filling which is dominated by the electron Fermi factors. However, for 775nm probing, the influence of many-body effects on the induced transmission change are comparable with those from reduced phase space filling, exposing the spin dependence of the many-body effects. If one does not take account of these spin-dependent effects one can misinterpret both the magnitude and time evolution of the electron spin polarization. For suitable measurements we find that the electron spin relaxation time is 130ps .

Use of Metal Oxide Nanoparticle Band Gap to Develop a Predictive Paradigm for Oxidative Stress and Acute Pulmonary Inflammation

PubMed Central

Zhang, Haiyuan; Ji, Zhaoxia; Xia, Tian; Meng, Huan; Low-Kam, Cecile; Liu, Rong; Pokhrel, Suman; Lin, Sijie; Wang, Xiang; Liao, Yu-Pei; Wang, Meiying; Li, Linjiang; Rallo, Robert; Damoiseaux, Robert; Telesca, Donatello; Mädler, Lutz; Cohen, Yoram; Zink, Jeffrey I.; Nel, Andre E.

2014-01-01

We demonstrate for 24 metal oxide (MOx) nanoparticles that it is possible to use conduction band energy levels to delineate their toxicological potential at cellular and whole animal levels. Among the materials, the overlap of conduction band energy (Ec) levels with the cellular redox potential (−4.12 to −4.84 eV) was strongly correlated to the ability of Co3O4, Cr2O3, Ni2O3, Mn2O3 and CoO nanoparticles to induce oxygen radicals, oxidative stress and inflammation. This outcome is premised on permissible electron transfers from the biological redox couples that maintain the cellular redox equilibrium to the conduction band of the semiconductor particles. Both single parameter cytotoxic as well as multi-parameter oxidative stress assays in cells showed excellent correlation to the generation of acute neutrophilic inflammation and cytokine responses in the lungs of CB57 Bl/6 mice. Co3O4, Ni2O3, Mn2O3 and CoO nanoparticles could also oxidize cytochrome c as a representative redox couple involved in redox homeostasis. While CuO and ZnO generated oxidative stress and acute pulmonary inflammation that is not predicted by Ec levels, the adverse biological effects of these materials could be explained by their solubility, as demonstrated by ICP-MS analysis. Taken together, these results demonstrate, for the first time, that it is possible to predict the toxicity of a large series of MOx nanoparticles in the lung premised on semiconductor properties and an integrated in vitro/in vivo hazard ranking model premised on oxidative stress. This establishes a robust platform for modeling of MOx structure-activity relationships based on band gap energy levels and particle dissolution. This predictive toxicological paradigm is also of considerable importance for regulatory decision-making about this important class of engineered nanomaterials. PMID:22502734

Use of metal oxide nanoparticle band gap to develop a predictive paradigm for oxidative stress and acute pulmonary inflammation.

PubMed

Zhang, Haiyuan; Ji, Zhaoxia; Xia, Tian; Meng, Huan; Low-Kam, Cecile; Liu, Rong; Pokhrel, Suman; Lin, Sijie; Wang, Xiang; Liao, Yu-Pei; Wang, Meiying; Li, Linjiang; Rallo, Robert; Damoiseaux, Robert; Telesca, Donatello; Mädler, Lutz; Cohen, Yoram; Zink, Jeffrey I; Nel, Andre E

2012-05-22

We demonstrate for 24 metal oxide (MOx) nanoparticles that it is possible to use conduction band energy levels to delineate their toxicological potential at cellular and whole animal levels. Among the materials, the overlap of conduction band energy (E(c)) levels with the cellular redox potential (-4.12 to -4.84 eV) was strongly correlated to the ability of Co(3)O(4), Cr(2)O(3), Ni(2)O(3), Mn(2)O(3), and CoO nanoparticles to induce oxygen radicals, oxidative stress, and inflammation. This outcome is premised on permissible electron transfers from the biological redox couples that maintain the cellular redox equilibrium to the conduction band of the semiconductor particles. Both single-parameter cytotoxic as well as multi-parameter oxidative stress assays in cells showed excellent correlation to the generation of acute neutrophilic inflammation and cytokine responses in the lungs of C57 BL/6 mice. Co(3)O(4), Ni(2)O(3), Mn(2)O(3), and CoO nanoparticles could also oxidize cytochrome c as a representative redox couple involved in redox homeostasis. While CuO and ZnO generated oxidative stress and acute pulmonary inflammation that is not predicted by E(c) levels, the adverse biological effects of these materials could be explained by their solubility, as demonstrated by ICP-MS analysis. These results demonstrate that it is possible to predict the toxicity of a large series of MOx nanoparticles in the lung premised on semiconductor properties and an integrated in vitro/in vivo hazard ranking model premised on oxidative stress. This establishes a robust platform for modeling of MOx structure-activity relationships based on band gap energy levels and particle dissolution. This predictive toxicological paradigm is also of considerable importance for regulatory decision-making about this important class of engineered nanomaterials.

First-principle study of effect of variation of `x' on the band alignment in CZTS1-xSex

NASA Astrophysics Data System (ADS)

Ghemud, Vipul; Kshirsagar, Anjali

2018-04-01

The present work concentrates on the electronic structure study of CZTS1-xSex alloy with x ranging from 0 to 1. For the alloy study, we have carried out first-principles calculations employing generalized gradient approximation for structural optimization and further hybrid functional approach to compare the optical band gap with that obtained from the experiments. A systematic increase in the lattice parameters with lowering of band gap from 1.52eV to 1.04eV is seen with increasing Se concentration from 0 to 100%, however the lowering of valence band edge and conduction band edge is not linear with the concentration variation. Our results indicate that the lowering of band gap is a result increased Cu:d and Se:p hybridization with increasing `x'.

Widely tunable band gap in a multivalley semiconductor SnSe by potassium doping

NASA Astrophysics Data System (ADS)

Zhang, Kenan; Deng, Ke; Li, Jiaheng; Zhang, Haoxiong; Yao, Wei; Denlinger, Jonathan; Wu, Yang; Duan, Wenhui; Zhou, Shuyun

2018-05-01

SnSe, a group IV-VI monochalcogenide with layered crystal structure similar to black phosphorus, has recently attracted extensive interest due to its excellent thermoelectric properties and potential device applications. Experimental electronic structure of both the valence and conduction bands is critical for understanding the effects of hole versus electron doping on the thermoelectric properties, and to further reveal possible change of the band gap upon doping. Here, we report the multivalley valence bands with a large effective mass on semiconducting SnSe crystals and reveal single-valley conduction bands through electron doping to provide a complete picture of the thermoelectric physics. Moreover, by electron doping through potassium deposition, the band gap of SnSe can be widely tuned from 1.2 eV to 0.4 eV, providing new opportunities for tunable electronic and optoelectronic devices.

A survey investigation of UK physiotherapists' use of online search engines for continuing professional development.

PubMed

Harland, Nicholas; Drew, Benjamin T

2013-09-01

The purpose of this study was to discover the frequency and type of use of online resources for continuing professional development displayed by physiotherapists in the UK. Therapists' skills, needs and frustrations using these resources were explored. With the relatively recent release and saturated use of the internet the potential presence of a skills gap between therapists at different stages of their career was also investigated. National online survey study. The online survey was carried out using the international online service 'Survey Monkey'. 774 physiotherapists from students to band 8c completed the survey. The online survey was advertised through Frontline, the Interactive Chartered Society of Physiotherapy, Journal of Physiotherapy Pain Association and cascade email through research and other networks. Most physiotherapists reported using the internet for professional purposes daily (40%) or 2 to 4 times a week (37%), with only 8% of respondents using it less than once a week. Overall the results suggest band 6 and 7 physiotherapists had the least skills and most frustrations when using online search engines. History and the nature of rapid technological advancement, specifically of the internet, appears to have created a generational skills gap within the largest group of the physiotherapy workforce band 6 and 7 therapists. Students, band 5 and band 8a therapists appear to most successfully use online resources and the reasons for this are explored. Copyright © 2012 Chartered Society of Physiotherapy. Published by Elsevier Ltd. All rights reserved.

Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions.

PubMed

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.

Optical absorption spectra and energy band gap in manganese containing sodium zinc phosphate glasses

NASA Astrophysics Data System (ADS)

Sardarpasha, K. R.; Hanumantharaju, N.; Gowda, V. C. Veeranna

2018-05-01

Optical band gap energy in the system 25Na2O-(75-x)[0.6P2O5-0.4ZnO]-xMnO2 (where x = 0.5,1,5,10 and 20 mol.%) have been studied. The intensity of the absorption band found to increase with increase of MnO2 content. The decrease in the optical band gap energy with increase in MnO2 content in the investigated glasses is attributed to shifting of absorption edge to a longer wavelength region. The obtained results were discussed in view of the structure of phosphate glass network.

Time-Resolved IR-Absorption Spectroscopy of Hot-Electron Dynamics in Satellite and Upper Conduction Bands in GaP

NASA Technical Reports Server (NTRS)

Cavicchia, M. A.; Alfano, R. R.

1995-01-01

The relaxation dynamics of hot electrons in the X6 and X7 satellite and upper conduction bands in GaP was directly measured by femtosecond UV-pump-IR-probe absorption spectroscopy. From a fit to the induced IR-absorption spectra the dominant scattering mechanism giving rise to the absorption at early delay times was determined to be intervalley scattering of electrons out of the X7 upper conduction-band valley. For long delay times the dominant scattering mechanism is electron-hole scattering. Electron transport dynamics of the upper conduction band of GaP has been time resolved.

Tin monochalcogenide heterostructures as mechanically rigid infrared band gap semiconductors

NASA Astrophysics Data System (ADS)

Özçelik, V. Ongun; Fathi, Mohammad; Azadani, Javad G.; Low, Tony

2018-05-01

Based on first-principles density functional calculations, we show that SnS and SnSe layers can form mechanically rigid heterostructures with the constituent puckered or buckled monolayers. Due to the strong interlayer coupling, the electronic wave functions of the conduction and valence band edges are delocalized across the heterostructure. The resultant band gaps of the heterostructures reside in the infrared region. With strain engineering, the heterostructure band gap undergoes a transition from indirect to direct in the puckered phase. Our results show that there is a direct correlation between the electronic wave function and the mechanical rigidity of the layered heterostructure.

Steric engineering of metal-halide perovskites with tunable optical band gaps

NASA Astrophysics Data System (ADS)

Filip, Marina R.; Eperon, Giles E.; Snaith, Henry J.; Giustino, Feliciano

2014-12-01

Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar cells based on metal-organic halide perovskites have rapidly gained prominence as a disruptive technology. An attractive feature of perovskite absorbers is the possibility of tailoring their properties by changing the elemental composition through the chemical precursors. In this context, rational in silico design represents a powerful tool for mapping the vast materials landscape and accelerating discovery. Here we show that the optical band gap of metal-halide perovskites, a key design parameter for solar cells, strongly correlates with a simple structural feature, the largest metal-halide-metal bond angle. Using this descriptor we suggest continuous tunability of the optical gap from the mid-infrared to the visible. Precise band gap engineering is achieved by controlling the bond angles through the steric size of the molecular cation. On the basis of these design principles we predict novel low-gap perovskites for optimum photovoltaic efficiency, and we demonstrate the concept of band gap modulation by synthesising and characterising novel mixed-cation perovskites.

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.

A model for the energy band gap of GaSbxAs1-x and InSbxAs1-x in the whole composition range

NASA Astrophysics Data System (ADS)

Zhao, Chuan-Zhen; Ren, He-Yu; Wei, Tong; Wang, Sha-Sha; Wang, Jun

2018-04-01

The band gap evolutions of GaSbxAs1-x and InSbxAs1-x in the whole composition range are investigated. It is found that the band gap evolutions of GaSbxAs1-x and InSbxAs1-x are determined by two factors. One is the impurity-host interaction in the As-rich and Sb-rich composition ranges. The other is the intraband coupling within the conduction band and separately within the valence band in the moderate composition range. Based on the band gap evolutions of GaSbxAs1-x and InSbxAs1-x, a model is established. In addition, it is found that the impurity-host interaction is determined by not only the mismatches in size and electronegativity between the introduced atoms in the host material and the anions of the host material, but also the difference in electronegativity between the introduced atoms in the host material and the cations of the host material.

The effects of the chemical composition and strain on the electronic properties of GaSb/InAs core-shell nanowires

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

Ning, Feng; Wang, Dan; Tang, Li-Ming, E-mail: lmtang@hnu.edu.cn

2014-09-07

The effects of the chemical composition and strain on the electronic properties of [111] zinc-blende (ZB) and [0001] wurtzite (WZ) GaSb/InAs core-shell nanowires (NWs) with different core diameters and shell thicknesses are studied using first-principles methods. The band structures of the [111] ZB GaSb/InAs core-shell NWs underwent a noticeable type-I/II band alignment transition, associated with a direct-to-indirect band gap transition under a compressive uniaxial strain. The band structures of the [0001] WZ GaSb/InAs core-shell NWs preserved the direct band gap under either compressive or tensile uniaxial strains. In addition, the band gaps and the effective masses of the carriers couldmore » be tuned by their composition. For the core-shell NWs with a fixed GaSb-core size, the band gaps decreased linearly with an increasing InAs-shell thickness, caused by the significant downshift of the conduction bands. For the [111] ZB GaSb/InAs core-shell NWs, the calculated effective masses indicated that the transport properties could be changed from hole-dominated conduction to electron-dominated conduction by changing the InAs-shell thickness.« less

Surface chemistry and density distribution influence on visible luminescence of silicon quantum dots: an experimental and theoretical approach.

PubMed

Dutt, Ateet; Matsumoto, Yasuhiro; Santana-Rodríguez, G; Ramos, Estrella; Monroy, B Marel; Santoyo Salazar, J

2017-01-04

The impact of the surface reconstruction of the density distribution and photoluminescence of silicon quantum dots (QDs) embedded in a silicon oxide matrix (SiO x ) has been studied. Annealing treatments carried out on the as-deposited samples provoked the effusion of hydrogen species. Moreover, depending on the surrounding density and coalescence of QDs, they resulted in a change in the average size of the particles depending on the initial local environment. The shift in the luminescence spectra all over the visible region (blue, green and red) shows a strong dependence on the resultant change in the size and/or the passivation environment of QDs. Density functional theoretical (DFT) calculations support this fact and explain the possible electronic transitions (HOMO-LUMO gap) involved. Passivation in the presence of oxygen species lowers the band gap of Si 29 and Si 35 nanoclusters up to 1.7 eV, whereas, surface passivation in the environment of hydrogen species increases the band gap up to 4.4 eV. These results show a good agreement with the quantum confinement model described in this work and explain the shift in the luminescence all over the visible region. The results reported here offer vital insight into the mechanism of emission from silicon quantum dots which has been one of the most debated topics in the last two decades. QDs with multiple size distribution in different local environments (band gap) observed in this work could be used for the fabrication of light emission diodes (LEDs) or shift-conversion thin films in third generation efficient tandem solar cells for the maximum absorption of the solar spectrum in different wavelength regions.

Probing the electronic structure of liquid water with many-body perturbation theory

NASA Astrophysics Data System (ADS)

Pham, Tuan Anh; Zhang, Cui; Schwegler, Eric; Galli, Giulia

2014-03-01

We present a first-principles investigation of the electronic structure of liquid water based on many-body perturbation theory (MBPT), within the G0W0 approximation. The liquid quasiparticle band gap and the position of its valence band maximum and conduction band minimum with respect to vacuum were computed and it is shown that the use of MBPT is crucial to obtain results that are in good agreement with experiment. We found that the level of theory chosen to generate molecular dynamics trajectories may substantially affect the electronic structure of the liquid, in particular, the relative position of its band edges and redox potentials. Our results represent an essential step in establishing a predictive framework for computing the relative position of water redox potentials and the band edges of semiconductors and insulators. Work supported by DOE/BES (Grant No. DE-SC0008938). Work at LLNL was performed under Contract DE-AC52-07NA27344.

Understanding the optical properties of ZnO1-xSx and ZnO1-xSex alloys

NASA Astrophysics Data System (ADS)

Baldissera, Gustavo; Persson, Clas

2016-01-01

ZnO1-xYx with chalcogen element Y exhibits intriguing optoelectronic properties as the alloying strongly impacts the band-gap energy Eg(x). In this work, we analyze and compare the electronic structures and the dielectric responses of Zn(O,S) and Zn(O,Se) alloys by means of the density functional theory and the partially self-consistent GW approach. We model the crystalline stability from the total energies, and the results indicate that Zn(O,S) is more stable as alloy than Zn(O,Se). We demonstrate also that ion relaxation strongly affects total energies, and that the band-gap bowing depends primarily on local relaxation of the bonds. Moreover, we show that the composition dependent band-gap needs to be analyzed by the band anti-crossing model for small alloying concentration, while the alloying band-bowing model is accurate for strong alloying. We find that the Se-based alloys have a stronger change in the band-gap energy (for instance, ΔEg(0.50) = Eg(ZnO) - Eg(x = 0.50) ≈ 2.2 eV) compared with that of the S-based alloy (ΔEg(0.50) = 1.2 eV), mainly due to a stronger relaxation of the Zn-anion bonds that affects the electronic structure near the band edges. The optical properties of the alloys are discussed in terms of the complex dielectric function ɛ(ω) = ɛ1(ω) + iɛ2(ω) and the absorption coefficient α(ω). While the large band-gap bowing directly impacts the low-energy absorption spectra, the high-frequency dielectric constant ɛ∞ is correlated to the intensity of the dielectric response at energies above 4 eV. Therefore, the dielectric constant is only weakly affected by the non-linear band-gap variation. Despite strong structural relaxation, the high absorption coefficients of the alloys demonstrate that the alloys have well-behaved optoelectronic properties.

First-principles studies of electric field effects on the electronic structure of trilayer graphene

NASA Astrophysics Data System (ADS)

Wang, Yun-Peng; Li, Xiang-Guo; Fry, James N.; Cheng, Hai-Ping

2016-10-01

A gate electric field is a powerful way to manipulate the physical properties of nanojunctions made of two-dimensional crystals. To simulate field effects on the electronic structure of trilayer graphene, we used density functional theory in combination with the effective screening medium method, which enables us to understand the field-dependent layer-layer interactions and the fundamental physics underlying band gap variations and the resulting band modifications. Two different graphene stacking orders, Bernal (or ABC) and rhombohedral (or ABA), were considered. In addition to confirming the experimentally observed band gap opening in ABC-stacked and the band overlap in ABA-stacked trilayer systems, our results reveal rich physics in these fascinating systems, where layer-layer couplings are present but some characteristics features of single-layer graphene are partially preserved. For ABC stacking, the electric-field-induced band gap size can be tuned by charge doping, while for ABA band the tunable quantity is the band overlap. Our calculations show that the electronic structures of the two stacking orders respond very differently to charge doping. We find that in the ABA stacking hole doping can reopen a band gap in the band-overlapping region, a phenomenon distinctly different from electron doping. The physical origins of the observed behaviors were fully analyzed, and we conclude that the dual-gate configuration greatly enhances the tunability of the trilayer systems.

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.

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.

Thickness dependent band gap of Bi{sub 2-x}Sb{sub x}Te{sub 3} (x = 0, 0.05, 0.1) thin films

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

Patel, M. M.; Soni, P. H., E-mail: phsoni-msu@yahoo.com; Desai, C. F.

2016-05-23

Thin films of Bi{sub 2}Te{sub 3}(Sb) were prepared on alkali halide crystal substrates. Sb content and the film thickness were varied. Bi{sub 2}Te{sub 3} is a narrow gap semiconductor. Bi-Sb is a continuous solid solution of substitutional type and Sb therefore was used to test its effect on the band gap. The film thickness variation was also taken up. The infra-red absorption spectra were used in the wave number range 400 cm{sup −1} to 4000 cm{sup −1}. The band gap obtained from the absorption data was found to increase with decreasing thickness since the thickness range used was from 30more » nm to 170 nm. This is a range corresponding to nanostructures and hence quantum size effect was observed as expected. The band gap also exhibited Sb content dependence. The detail results are have been reported and explained.« less

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.

Tunable two-dimensional photonic crystals using liquid crystal infiltration

NASA Astrophysics Data System (ADS)

Leonard, S. W.; Mondia, J. P.; van Driel, H. M.; Toader, O.; John, S.; Busch, K.; Birner, A.; Gösele, U.; Lehmann, V.

2000-01-01

The photonic band gap of a two-dimensional photonic crystal is continuously tuned using the temperature dependent refractive index of a liquid crystal. Liquid crystal E7 was infiltrated into the air pores of a macroporous silicon photonic crystal with a triangular lattice pitch of 1.58 μm and a band gap wavelength range of 3.3-5.7 μm. After infiltration, the band gap for the H polarized field shifted dramatically to 4.4-6.0 μm while that of the E-polarized field collapsed. As the sample was heated to the nematic-isotropic phase transition temperature of the liquid crystal (59 °C), the short-wavelength band edge of the H gap shifted by as much as 70 nm while the long-wavelength edge was constant within experimental error. Band structure calculations incorporating the temperature dependence of the liquid crystal birefringence can account for our results and also point to an escaped-radial alignment of the liquid crystal in the nematic phase.

Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1 -xN

NASA Astrophysics Data System (ADS)

Cui, Ying; Lee, Sangheon; Freysoldt, Christoph; Neugebauer, Jörg

2015-08-01

The structural and electronic properties of InxGa1 -xN alloys are studied as a function of c -plane biaxial strain and In ordering by density functional theory with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. A nonlinear variation of the c lattice parameter with In content is observed in biaxial strain and should be taken into account when deducing In content from interplanar distances. From compressive to tensile strain, the character of the top valence-band state changes, leading to a nonlinear variation of the band gap in InxGa1 -xN . Interestingly, the well-known bowing of the InxGa1 -xN band gap is largely removed for alloys grown strictly coherently on GaN, while the actual values for band gaps at x <0.33 are hardly affected by strain. Ordering plays a minor role for lattice constants but may induce changes of the band gap up to 0.15 eV.

Effects of High-Pressure High-Temperature Sintering on the Band Gap and Thermoelectric Properties of PbSe

NASA Astrophysics Data System (ADS)

Chen, Bo; Li, Yi; Sun, Zhen-Ya

2018-06-01

In this study, PbSe bulk samples were prepared by a high-pressure high-temperature (HPHT) sintering technique, and the phase compositions, band gaps and thermoelectric properties of the samples were systematically investigated. The sintering pressure exerts a significant influence on the preferential orientation, band gap and thermoelectric properties of PbSe. With increasing pressure, the preferential orientation decreases, mainly due to the decreased crystallinity, while the band gap first decreases and then increases. The electrical conductivity and power factor decrease gradually with increasing pressure, mainly attributed to the decreased carrier concentration and mobility. Consequently, the sample prepared by 2 GPa shows the highest thermoelectric figure-of-merit, ZT, of 0.55 at ˜ 475 K. The ZT of the HPHT-sintered PbSe could be further improved by properly doping or optimizing the HPHT parameters. This study further demonstrates that the sintering pressure could be another degree of freedom to manipulate the band structure and thermoelectric properties of materials.

Complete band gaps in a polyvinyl chloride (PVC) phononic plate with cross-like holes: numerical design and experimental verification.

PubMed

Miniaci, Marco; Marzani, Alessandro; Testoni, Nicola; De Marchi, Luca

2015-02-01

In this work the existence of band gaps in a phononic polyvinyl chloride (PVC) plate with a square lattice of cross-like holes is numerically and experimentally investigated. First, a parametric analysis is carried out to find plate thickness and cross-like holes dimensions capable to nucleate complete band gaps. In this analysis the band structures of the unitary cell in the first Brillouin zone are computed by exploiting the Bloch-Floquet theorem. Next, time transient finite element analyses are performed to highlight the shielding effect of a finite dimension phononic region, formed by unitary cells arranged into four concentric square rings, on the propagation of guided waves. Finally, ultrasonic experimental tests in pitch-catch configuration across the phononic region, machined on a PVC plate, are executed and analyzed. Very good agreement between numerical and experimental results are found confirming the existence of the predicted band gaps. Copyright © 2014 Elsevier B.V. All rights reserved.

Hollow-Core Photonic Band Gap Fibers for Particle Acceleration

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

Noble, Robert J.; Spencer, James E.; /SLAC

Photonic band gap (PBG) dielectric fibers with hollow cores are being studied both theoretically and experimentally for use as laser driven accelerator structures. The hollow core functions as both a longitudinal waveguide for the transverse-magnetic (TM) accelerating fields and a channel for the charged particles. The dielectric surrounding the core is permeated by a periodic array of smaller holes to confine the mode, forming a photonic crystal fiber in which modes exist in frequency pass-bands, separated by band gaps. The hollow core acts as a defect which breaks the crystal symmetry, and so-called defect, or trapped modes having frequencies inmore » the band gap will only propagate near the defect. We describe the design of 2-D hollow-core PBG fibers to support TM defect modes with high longitudinal fields and high characteristic impedance. Using as-built dimensions of industrially-made fibers, we perform a simulation analysis of the first prototype PBG fibers specifically designed to support speed-of-light TM modes.« less

Production of photocurrent due to intermediate-to-conduction-band transitions: a demonstration of a key operating principle of the intermediate-band solar cell.

PubMed

Martí, A; Antolín, E; Stanley, C R; Farmer, C D; López, N; Díaz, P; Cánovas, E; Linares, P G; Luque, A

2006-12-15

We present intermediate-band solar cells manufactured using quantum dot technology that show for the first time the production of photocurrent when two sub-band-gap energy photons are absorbed simultaneously. One photon produces an optical transition from the intermediate-band to the conduction band while the second pumps an electron from the valence band to the intermediate-band. The detection of this two-photon absorption process is essential to verify the principles of operation of the intermediate-band solar cell. The phenomenon is the cornerstone physical principle that ultimately allows the production of photocurrent in a solar cell by below band gap photon absorption, without degradation of its output voltage.

High harmonic generation in rare gas solids

NASA Astrophysics Data System (ADS)

Reis, David

2015-05-01

There has recently been renewed interest in the interaction of strong optical fields with large band-gap solids. The response is known to involve the attosecond dynamics of the electrons and includes the generation of non-perturbative high-order harmonics. However, the detailed mechanism remain a matter of intense debate. Here we report on high harmonic generation in rare gas solids as compared to a dilute gas. The measured spectrum in the solid exhibits a secondary plateau and a subsequent high-energy cut-off that extends well beyond the gas phase, while the ellipticity dependence is simlar to the gas phase and suggests importance of coherent single-site recombination.

Pressure-induced organic topological nodal-line semimetal in the three-dimensional molecular crystal Pd (dddt) 2

NASA Astrophysics Data System (ADS)

Liu, Zhao; Wang, Haidi; Wang, Z. F.; Yang, Jinlong; Liu, Feng

2018-04-01

The nodal-line semimetal represents a class of topological materials characterized with highest band degeneracy. It is usually found in inorganic materials of high crystal symmetry or a minimum symmetry of inversion aided with accidental band degeneracy [Phys. Rev. Lett. 118, 176402 (2017), 10.1103/PhysRevLett.118.176402]. Based on first-principles band structure, Wannier charge center, and topological surface state calculations, here we predict a pressure-induced topological nodal-line semimetal in the absence of spin-orbit coupling (SOC) in the synthesized single-component 3D molecular crystal Pd (dddt) 2 . We show a Γ -centered single nodal line undulating within a narrow energy window across the Fermi level. This intriguing nodal line is generated by pressure-induced accidental band degeneracy, without protection from any crystal symmetry. When SOC is included, the fourfold degenerated nodal line is gapped and Pd (dddt) 2 becomes a strong 3D topological metal with an Z2 index of (1;000). However, the tiny SOC gap makes it still possible to detect the nodal-line properties experimentally. Our findings afford an attractive route for designing and realizing topological states in 3D molecular crystals, as they are weakly bonded through van der Waals forces with a low crystal symmetry so that their electronic structures can be easily tuned by pressure.

Type I band alignment in GaAs{sub 81}Sb{sub 19}/GaAs core-shell nanowires

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

Xu, T.; Key Laboratory of Advanced Display and System Application, Shanghai University, 149 Yanchang Road, Shanghai 200072; Wei, M. J.

2015-09-14

The composition and band gap of the shell that formed during the growth of axial GaAs/GaAs{sub 81}Sb{sub 19}/ GaAs heterostructure nanowires have been investigated by transmission electron microscopy combined with energy dispersion spectroscopy, scanning tunneling spectroscopy, and density functional theory calculations. On the GaAs{sub 81}Sb{sub 19} intermediate segment, the shell is found to be free of Sb (pure GaAs shell) and transparent to the tunneling electrons, despite the (110) biaxial strain that affects its band gap. As a result, a direct measurement of the core band gap allows the quantitative determination of the band offset between the GaAs{sub 81}Sb{sub 19}more » core and the GaAs shell and identifies it as a type I band alignment.« less

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.

2D XANES-XEOL mapping: observation of enhanced band gap emission from ZnO nanowire arrays

NASA Astrophysics Data System (ADS)

Wang, Zhiqiang; Guo, Xiaoxuan; Sham, Tsun-Kong

2014-05-01

Using 2D XANES-XEOL spectroscopy, it is found that the band gap emission of ZnO nanowire arrays is substantially enhanced i.e. that the intensity ratio between the band gap and defect emissions increases by more than an order of magnitude when the excitation energy is scanned across the O K-edge. Possible mechanisms are discussed.Using 2D XANES-XEOL spectroscopy, it is found that the band gap emission of ZnO nanowire arrays is substantially enhanced i.e. that the intensity ratio between the band gap and defect emissions increases by more than an order of magnitude when the excitation energy is scanned across the O K-edge. Possible mechanisms are discussed. Electronic supplementary information (ESI) available: XEOL spectra with different excitation energies. X-ray attenuation length vs. photon energy. Details of surface defects in ZnO NWs. The second O K-edge and Zn L-edge 2D XANES-XEOL maps. Comparison of the first and second TEY at O K-edge and Zn L-edge scans, respectively. Raman spectra of the ZnO NWs with different IBGE/IDE ratios. See DOI: 10.1039/c4nr01049c

High-Pressure Study of Perovskite-Like Organometal Halide: Band-Gap Narrowing and Structural Evolution of [NH 3 -(CH 2 ) 4 -NH 3 ]CuCl 4

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

Li, Qian; Li, Shourui; Wang, Kai

Searching for nontoxic and stable perovskite-like alternatives to lead-based halide perovskites for photovoltaic application is one urgent issue in photoelectricity science. Such exploration inevitably requires an effective method to accurately control both the crystalline and electronic structures. This work applies high pressure to narrow the band gap of perovskite-like organometal halide, [NH 3-(CH 2) 4-NH 3]CuCl 4 (DABCuCl4), through the crystalline-structure tuning. The band gap keeps decreasing below ~12 GPa, involving the shrinkage and distortion of CuCl 4 2–. Inorganic distortion determines both band-gap narrowing and phase transition between 6.4 and 10.5 GPa, and organic chains function as the springmore » cushion, evidenced by the structural transition at ~0.8 GPa. The supporting function of organic chains protects DABCuCl 4 from phase transition and amorphization, which also contributes to the sustaining band-gap narrowing. This work combines crystal structure and macroscopic property together and offers new strategies for the further design and synthesis of hybrid perovskite-like alternatives.« less

Tuning the photoluminescence of graphene quantum dots through the charge transfer effect of functional groups.

PubMed

Jin, Sung Hwan; Kim, Da Hye; Jun, Gwang Hoon; Hong, Soon Hyung; Jeon, Seokwoo

2013-02-26

The band gap properties of graphene quantum dots (GQDs) arise from quantum confinement effects and differ from those in semimetallic graphene sheets. Tailoring the size of the band gap and understanding the band gap tuning mechanism are essential for the applications of GQDs in opto-electronics. In this study, we observe that the photoluminescence (PL) of the GQDs shifts due to charge transfers between functional groups and GQDs. GQDs that are functionalized with amine groups and are 1-3 layers thick and less than 5 nm in diameter were successfully fabricated using a two-step cutting process from graphene oxides (GOs). The functionalized GQDs exhibit a redshift of PL emission (ca. 30 nm) compared to the unfunctionalized GQDs. Furthermore, the PL emissions of the GQDs and the amine-functionalized GQDs were also shifted by changes in the pH due to the protonation or deprotonation of the functional groups. The PL shifts resulted from charge transfers between the functional groups and GQDs, which can tune the band gap of the GQDs. Calculations from density functional theory (DFT) are in good agreement with our proposed mechanism for band gap tuning in the GQDs through the use of functionalization.

Influence of the ``second gap'' on the optical absorption of transparent conducting oxides

NASA Astrophysics Data System (ADS)

Ha, Viet-Anh; Waroquiers, David; Rignanese, Gian-Marco; Hautier, Geoffroy

Transparent conducting oxides (TCOs) are critical to many technologies (e.g., thin-film solar cells, flat-panel displays or organic light-emitting diodes). TCOs are heavily doped (n or p-type) oxides that satisfy many design criteria such as high transparency to visible light (i.e., a band gap > 3 eV), high concentration and mobility of carriers (leading to high conductivity), ... In such (highly doped) systems, optical transitions from the conduction band minimum to higher energy bands in n-type or from lower energy bands to the valence band maximum in p-type are possible and can degrade transparency. In fact, it has been claimed that a high energy (> 3eV) for any of these transitions made possible by doping, commonly referred as a high ``second gap'', is a necessary design criterion for high performance TCOs. Here, we study the influence of this second gap on the transparency of doped TCOs by using ab initio calculations within the random phase approximation (RPA) for several well-known p-type and n-type TCOs. Our work highlights how the second gap affects the transparency of doped TCOs, shining light on more accurate design criteria for high performance TCOs.

Electronic tunability of zero dispersion wavelengths in a spiral photonic crystal fiber for supercontinuum generation in the communication window

NASA Astrophysics Data System (ADS)

Hossain, Md. Nazmul; Alam, M. Shah; Mohsin, K. M.; Hasan, Dihan Md. Nuruddin

2011-08-01

A liquid crystal infiltrated spiral photonic crystal fiber (LCSPCF) is presented here for electrical tuning of two zero dispersion wavelengths (ZDWs) in the present communication window. The proposed LCSPCF shows tunability of the ZDWs from 1433 nm to 2136 nm due to the rotation of the infiltrated LC mesogen induced by the external electric field. Therefore, the ZDW can easily be shifted towards the available pump wavelength for effective supercontinuum generation (SCG) over a broad wavelength region. By tuning the bandwidth (BW) in between the two ZDWs the extension of the generated supercontinuum (SC) spectrum can also be electrically controlled. This will help the SCG in our desired band with optimum power budget. Moreover, the index guiding mechanism of the proposed soft glass LCSPCF shows improvement over the narrow operational bandwidth and the low nonlinearity of the band-gap guided silica LCPCF. Additionally, the solid core of the proposed LCSPCF is less lossy than the previously proposed liquid crystal core PCF.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

NASA Astrophysics Data System (ADS)

Shi, H.-L.; Duan, Y.

2008-12-01

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p- d repulsion. The NO acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Active tuning of vibration and wave propagation in elastic beams with periodically placed piezoelectric actuator/sensor pairs

NASA Astrophysics Data System (ADS)

Li, Fengming; Zhang, Chuanzeng; Liu, Chunchuan

2017-04-01

A novel strategy is proposed to actively tune the vibration and wave propagation properties in elastic beams. By periodically placing the piezoelectric actuator/sensor pairs along the beam axis, an active periodic beam structure which exhibits special vibration and wave propagation properties such as the frequency pass-bands and stop-bands (or band-gaps) is developed. Hamilton's principle is applied to establish the equations of motion of the sub-beam elements i.e. the unit-cells, bonded by the piezoelectric patches. A negative proportional feedback control strategy is employed to design the controllers which can provide a positive active stiffness to the beam for a positive feedback control gain, which can increase the stability of the structural system. By means of the added positive active stiffness, the periodicity or the band-gap property of the beam with periodically placed piezoelectric patches can be actively tuned. From the investigation, it is shown that better band-gap characteristics can be achieved by using the negative proportional feedback control. The band-gaps can be obviously broadened by properly increasing the control gain, and they can also be greatly enlarged by appropriately designing the structural sizes of the controllers. The control voltages applied on the piezoelectric actuators are in reasonable and controllable ranges, especially, they are very low in the band-gaps. Thus, the vibration and wave propagation behaviors of the elastic beam can be actively controlled by the periodically placed piezoelectric patches.

Doping induced carrier and band-gap modulation in bulk versus nano for topological insulators: A test case of Stibnite

NASA Astrophysics Data System (ADS)

Maji, Tuhin Kumar; Pal, Samir Kumar; Karmakar, Debjani

2018-04-01

We aim at comparing the electronic properties of topological insulator Sb2S3 in bulk and Nanorod using density-functional scheme and investigating the effects of Se-doping at chalcogen-site. While going from bulk to nano, there is a drastic change in the band gap due to surface-induced strain. However, the trend of band gap modulation with increased Se doping is more prominent in bulk. Interestingly, Se-doping introduces different type of carriers in bulk and nano.

In-situ, Gate Bias Dependent Study of Neutron Irradiation Effects on AlGaN/GaN HFETs

DTIC Science & Technology

2010-03-01

band gap and high breakdown field, AlGaN devices can operate at very high temperature and operating frequency. AlGaN/GaN based structures, have been...stable under ambient conditions [3]. GaN has a wide, direct band gap of 3.4 eV. It is therefore suitable for high temperature devices. Its high...also be grown with a wurtzite crystal structure and has a band - gap of 6.1 eV. Aluminum, due to having smaller atoms than gallium, forms a smaller

Structural studies and band gap tuning of Cr doped ZnO nanoparticles

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

Srinet, Gunjan, E-mail: gunjansrinet@gmail.com; Kumar, Ravindra, E-mail: gunjansrinet@gmail.com; Sajal, Vivek, E-mail: gunjansrinet@gmail.com

2014-04-24

Structural and optical properties of Cr doped ZnO nanoparticles prepared by the thermal decomposition method are presented. X-ray diffraction studies confirmed the substitution of Cr on Zn sites without changing the wurtzite structure of ZnO. Modified form of W-H equations was used to calculate various physical parameters and their variation with Cr doping is discussed. Significant red shift was observed in band gap, i.e., a band gap tuning is achieved by Cr doping which could eventually be useful for optoelectronic applications.

Band gap and conductivity variations of ZnO nano structured thin films annealed under Vacuum

NASA Astrophysics Data System (ADS)

Vattappalam, Sunil C.; Thomas, Deepu; T, Raju Mathew; Augustine, Simon; Mathew, Sunny

2015-02-01

Zinc Oxide thin films were prepared by Successive Ionic layer adsorption and reaction technique(SILAR). The samples were annealed under vacuum and conductivity of the samples were taken at different temperatures. UV Spectrograph of the samples were taken and the band gap of each sample was found from the data. All the results were compared with that of the sample annealed under air. It was observed that the band gap decreases and concequently conductivity of the samples increases when the samples are annealed under vacuum.

Band gap and conductivity variations of ZnO thin films by doping with Aluminium

NASA Astrophysics Data System (ADS)

Vattappalam, Sunil C.; Thomas, Deepu; T, Raju Mathew; Augustine, Simon; Mathew, Sunny

2015-02-01

Zinc Oxide thin films were prepared by Successive Ionic layer adsorption and reaction technique(SILAR). Aluminium was doped for different doping concentrations from 3 at.% to 12 at.% in steps of 3 at.%. Conductivity of the samples were taken at different temperatures. UV Spectrograph of the samples were taken and the band gap of each sample was found from the data. It was observed that as the doping concentration of Aluminium increases, the band gap of the samples decreases and concequently conductivity of the samples increases.

Polyacetylene, (CH){sub x}, as an Emerging Material for Solar Cell Applications. Final Technical Report, March 19, 1979 - March 18, 1980

DOE R&D Accomplishments Database

Heeger, A. J.; MacDiarmid, A. G.

1980-06-05

Despite great theoretical and technological interest in polyacetylene, (CH){sub x}, the basic features of its band structure have not been unambiguously resolved. Since photoconductivity and optical absorption data have frequently been used to infer information on the band structure of semiconductors, such measurements were carried out on (CH){sub x}. The main results of an extensive study of the photoconductivity (..delta.. sigma{sub ph}) and absorption coefficient (..cap alpha..) in (CH){sub x} are presented. The absence of photoconductivity in cis-(CH){sub x}, despite the similarity in optical properties indicates that ..delta.. sigma/sub ph/ in trans-(CH){sub x} is induced by isomerization. It is found that isomerization generates states deep inside the gap that act as safe traps for minority carriers and thereby enhance the photoconductivity. Compensation of trans-(CH){sub x} with ammonia appears to decrease the number of safe traps, whereas acceptor doping increases their number. Thus, chemical doping can be used to control the photoconductive response. The energy of safe traps inside the gap is independent of the process used to generate them; indicative of an intrinsic localized defect level in trans-(CH){sub x}. A coherent picture based on the soliton model can explain these results, including the safe trapping.

Density functional theory calculations for the band gap and formation energy of Pr4-xCaxSi12O3+xN18-x; a highly disordered compound with low symmetry and a large cell size.

PubMed

Hong, Sung Un; Singh, Satendra Pal; Pyo, Myoungho; Park, Woon Bae; Sohn, Kee-Sun

2017-06-28

A novel oxynitride compound, Pr 4-x Ca x Si 12 O 3+x N 18-x , synthesized using a solid-state route has been characterized as a monoclinic structure in the C2 space group using Rietveld refinement on synchrotron powder X-ray diffraction data. The crystal structure of this compound was disordered due to the random distribution of Ca/Pr and N/O ions at various Wyckoff sites. A pragmatic approach for an ab initio calculation based on density function theory (DFT) for this disordered compound has been implemented to calculate an acceptable value of the band gap and formation energy. In general, for the DFT calculation of a disordered compound, a sufficiently large super cell and infinite variety of ensemble configurations is adopted to simulate the random distribution of ions; however, such an approach is time consuming and cost ineffective. Even a single unit cell model gave rise to 43 008 independent configurations as an input model for the DFT calculations. Since it was nearly impossible to calculate the formation energy and the band gap energy for all 43 008 configurations, an elitist non-dominated sorting genetic algorithm (NSGA-II) was employed to find the plausible configurations. In the NSGA-II, all 43 008 configurations were mathematically treated as genomes and the calculated band gap and the formation energy as the objective (fitness) function. Generalized gradient approximation (GGA) was first employed in the preliminary screening using NSGA-II, and thereafter a hybrid functional calculation (HSE06) was executed only for the most plausible GGA-relaxed configurations with lower formation and higher band gap energies. The final band gap energy (3.62 eV) obtained after averaging over the selected configurations, resembles closely the experimental band gap value (4.11 eV).

High throughput light absorber discovery, Part 1: An algorithm for automated tauc analysis

DOE PAGES

Suram, Santosh K.; Newhouse, Paul F.; Gregoire, John M.

2016-09-23

High-throughput experimentation provides efficient mapping of composition-property relationships, and its implementation for the discovery of optical materials enables advancements in solar energy and other technologies. In a high throughput pipeline, automated data processing algorithms are often required to match experimental throughput, and we present an automated Tauc analysis algorithm for estimating band gap energies from optical spectroscopy data. The algorithm mimics the judgment of an expert scientist, which is demonstrated through its application to a variety of high throughput spectroscopy data, including the identification of indirect or direct band gaps in Fe 2O 3, Cu 2V 2O 7, and BiVOmore » 4. Here, the applicability of the algorithm to estimate a range of band gap energies for various materials is demonstrated by a comparison of direct-allowed band gaps estimated by expert scientists and by automated algorithm for 60 optical spectra.« less

InGaP Heterojunction Barrier Solar Cells

NASA Technical Reports Server (NTRS)

Welser, Roger E. (Inventor)

2014-01-01

A new solar cell structure called a heterojunction barrier solar cell is described. As with previously reported quantum-well and quantum-dot solar cell structures, a layer of narrow band-gap material, such as GaAs or indium-rich InGaP, is inserted into the depletion region of a wide band-gap PN junction. Rather than being thin, however, the layer of narrow band-gap material is about 400-430 nm wide and forms a single, ultrawide well in the depletion region. Thin (e.g., 20-50 nm), wide band-gap InGaP barrier layers in the depletion region reduce the diode dark current. Engineering the electric field and barrier profile of the absorber layer, barrier layer, and p-type layer of the PN junction maximizes photogenerated carrier escape. This new twist on nanostructured solar cell design allows the separate optimization of current and voltage to maximize conversion efficiency.

Thermally induced effect on sub-band gap absorption in Ag doped CdSe thin films

NASA Astrophysics Data System (ADS)

Kaur, Jagdish; Sharma, Kriti; Bharti, Shivani; Tripathi, S. K.

2015-05-01

Thin films of Ag doped CdSe have been prepared by thermal evaporation using inert gas condensation (IGC) method taking Argon as inert gas. The prepared thin films are annealed at 363 K for one hour. The sub-band gap absorption spectra in the as deposited and annealed thin films have been studied using constant photocurrent method (CPM). The absorption coefficient in the sub-band gap region is described by an Urbach tail in both as deposited and annealed thin films. The value of Urbach energy and number density of trap states have been calculated from the absorption coefficient in the sub-band gap region which have been found to increase after annealing treatment indicating increase in disorderness in the lattice. The energy distribution of the occupied density of states below Fermi level has also been studied using derivative procedure of absorption coefficient.

High-Pressure Band-Gap Engineering in Lead-Free Cs 2 AgBiBr 6 Double Perovskite

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

Li, Qian; Wang, Yonggang; Pan, Weicheng

Novel inorganic lead-free double perovskites with improved stability are regarded as alternatives to state-of-art hybrid lead halide perovskites in photovoltaic devices. The recently discovered Cs2AgBiBr6 double perovskite exhibits attractive optical and electronic features, making it promising for various optoelectronic applications. However, its practical performance is hampered by the large band gap. In this work, remarkable band gap narrowing of Cs2AgBiBr6 is, for the first time, achieved on inorganic photovoltaic double perovskites through high pressure treatments. Moreover, the narrowed band gap is partially retainable after releasing pressure, promoting its optoelectronic applications. This work not only provides novel insights into the structure–propertymore » relationship in lead-free double perovskites, but also offers new strategies for further development of advanced perovskite devices.« less

Band gaps in periodically magnetized homogeneous anisotropic media

NASA Astrophysics Data System (ADS)

Merzlikin, A. M.; Levy, M.; Vinogradov, A. P.; Wu, Z.; Jalali, A. A.

2010-11-01

In [A. M. Merzlikin, A. P. Vinogradov, A. V. Dorofeenko, M. Inoue, M. Levy, A. B. Granovsky, Physica B 394 (2007) 277] it is shown that in anisotropic magnetophotonic crystal made of anisotropic dielectric layers and isotropic magneto-optical layers the magnetization leads to formation of additional band gaps (BG) inside the Brillouin zones. Due to the weakness of the magneto-optical effects the width of these BG is much smaller than that of usual BG forming on the boundaries of Brillouin zones. In the present communication we show that though the anisotropy suppresses magneto-optical effects. An anisotropic magnetophotonic crystal made of anisotropic dielectric layers and anisotropic magneto-optical; the width of additional BG may be much greater than the width of the usual Brillouin BG. Anisotropy tends to suppress Brillouin zone boundary band gap formation because the anisotropy suppresses magneto-optical properties, while degenerate band gap formation occurs around points of effective isotropy and is not suppressed.

Fabrication of wide-band-gap Mg{sub x}Zn{sub 1-x}O quasi-ternary alloys by molecular-beam epitaxy

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

Tanaka, Hiroshi; Fujita, Shigeo; Fujita, Shizuo

2005-05-09

A series of wurtzite MgZnO quasi-ternary alloys, which consist of wurtzite MgO/ZnO superlattices, were grown by molecular-beam epitaxy on sapphire substrates. By changing the thicknesses of ZnO layers and/or of MgO layers of the superlattice, the band-gap energy was artificially tuned from 3.30 to 4.65 eV. The highest band gap, consequently realized by the quasi-ternary alloy, was larger than that of the single MgZnO layer, we have ever reported, keeping the wurtzite structure. The band gap of quasi-ternary alloys was well analyzed by the Kronig-Penny model supposing the effective masses of wurtzite MgO as 0.30m{sub 0} and (1-2)m{sub 0} formore » electrons and holes, respectively.« less

Perovskite-perovskite tandem photovoltaics with optimized band gaps

NASA Astrophysics Data System (ADS)

Eperon, Giles E.; Leijtens, Tomas; Bush, Kevin A.; Prasanna, Rohit; Green, Thomas; Wang, Jacob Tse-Wei; McMeekin, David P.; Volonakis, George; Milot, Rebecca L.; May, Richard; Palmstrom, Axel; Slotcavage, Daniel J.; Belisle, Rebecca A.; Patel, Jay B.; Parrott, Elizabeth S.; Sutton, Rebecca J.; Ma, Wen; Moghadam, Farhad; Conings, Bert; Babayigit, Aslihan; Boyen, Hans-Gerd; Bent, Stacey; Giustino, Feliciano; Herz, Laura M.; Johnston, Michael B.; McGehee, Michael D.; Snaith, Henry J.

2016-11-01

We demonstrate four- and two-terminal perovskite-perovskite tandem solar cells with ideally matched band gaps. We develop an infrared-absorbing 1.2-electron volt band-gap perovskite, FA0.75Cs0.25Sn0.5Pb0.5I3, that can deliver 14.8% efficiency. By combining this material with a wider-band gap FA0.83Cs0.17Pb(I0.5Br0.5)3 material, we achieve monolithic two-terminal tandem efficiencies of 17.0% with >1.65-volt open-circuit voltage. We also make mechanically stacked four-terminal tandem cells and obtain 20.3% efficiency. Notably, we find that our infrared-absorbing perovskite cells exhibit excellent thermal and atmospheric stability, not previously achieved for Sn-based perovskites. This device architecture and materials set will enable “all-perovskite” thin-film solar cells to reach the highest efficiencies in the long term at the lowest costs.

Simultaneous localization of photons and phonons in defect-free dodecagonal phoxonic quasicrystals

NASA Astrophysics Data System (ADS)

Xu, Bihang; Wang, Zhong; Tan, Yixiang; Yu, Tianbao

2018-03-01

In dodecagonal phoxonic quasicrytals (PhXQCs) with a very high rotational symmetry, we demonstrate numerically large phoxonic band gaps (PhXBGs, the coexistence of photonic and phononic band gaps). By computing the existence and dependence of PhXBGs on the choice of radius of holes, we find that PhXQCs can possess simultaneous photonic and phononic band gaps over a rather wide range of geometric parameters. Furthermore, localized modes of THz photons and tens of MHz phonons may exist inside and outside band gaps in defect-free PhXQCs. The electromagnetic and elastic field can be confined simultaneously around the quasicrytals center and decay in a length scale of several basic cells. As a kind of quasiperiodic structures, 12-fold PhXQCs provide a good candidate for simultaneously tailoring electromagnetic and elastic waves. Moreover, these structures exhibit some interesting characteristics due to the very high symmetry.

Hydrogen production by Tuning the Photonic Band Gap with the Electronic Band Gap of TiO2

NASA Astrophysics Data System (ADS)

Waterhouse, G. I. N.; Wahab, A. K.; Al-Oufi, M.; Jovic, V.; Anjum, D. H.; Sun-Waterhouse, D.; Llorca, J.; Idriss, H.

2013-10-01

Tuning the photonic band gap (PBG) to the electronic band gap (EBG) of Au/TiO2 catalysts resulted in considerable enhancement of the photocatalytic water splitting to hydrogen under direct sunlight. Au/TiO2 (PBG-357 nm) photocatalyst exhibited superior photocatalytic performance under both UV and sunlight compared to the Au/TiO2 (PBG-585 nm) photocatalyst and both are higher than Au/TiO2 without the 3 dimensionally ordered macro-porous structure materials. The very high photocatalytic activity is attributed to suppression of a fraction of electron-hole recombination route due to the co-incidence of the PBG with the EBG of TiO2 These materials that maintain their activity with very small amount of sacrificial agents (down to 0.5 vol.% of ethanol) are poised to find direct applications because of their high activity, low cost of the process, simplicity and stability.

Effect of band gap engineering in anionic-doped TiO2 photocatalyst

NASA Astrophysics Data System (ADS)

Samsudin, Emy Marlina; Abd Hamid, Sharifah Bee

2017-01-01

A simple yet promising strategy to modify TiO2 band gap was achieved via dopants incorporation which influences the photo-responsiveness of the photocatalyst. The mesoporous TiO2 was successfully mono-doped and co-doped with nitrogen and fluorine dopants. The results indicate that band gap engineering does not necessarily requires oxygen substitution with nitrogen or/and fluorine, but from the formation of additional mid band and Ti3+ impurities states. The formation of oxygen vacancies as a result of modified color centres and Ti3+ ions facilitates solar light absorption and influences the transfer, migration and trapping of the photo-excited charge carriers. The synergy of dopants in co-doped TiO2 shows better optical properties relative to single N and F doped TiO2 with c.a 0.95 eV band gap reduction. Evidenced from XPS, the synergy between N and F in the co-doped TiO2 uplifts the valence band towards the conduction band. However, the photoluminescence data reveals poorer electrons and holes separation as compared to F-doped TiO2. This observation suggests that efficient solar light harvesting was achievable via N and F co-doping, but excessive defects could act as charge carriers trapping sites.

Wind tunnel tests of modified cross, hemisflo, and disk-gap-band parachutes with emphasis in the transonic range

NASA Technical Reports Server (NTRS)

Foughner, J. T., Jr.; Alexander, W. C.

1974-01-01

Transonic wind-tunnel studies were conducted with modified cross, hemisflo, and disk-gap-band parachute models in the wake of a cone-cylinder shape forebody. The basic cross design was modified with the addition of a circumferential constraining band at the lower edge of the canopy panels. The tests covered a Mach number range of 0.3 to 1.2 and a dynamic pressure range from 479 Newtons per square meter to 5746 Newtons per square meter. The parachute models were flexible textile-type structures and were tethered to a rigid forebody with a single flexible riser. Different size models of the modified cross and disk-gap-band canopies were tested to evaluate scale effects. Model reference diameters were 0.30, 0.61, and 1.07 meters (1.0, 2.0, and 3.5 ft) for the modified cross; and nominal diameters of 0.25 and 0.52 meter (0.83 and 1.7 ft) for the disk-gap-band; and 0.55 meter (1.8 ft) for the hemisflo. Reefing information is presented for the 0.61-meter-diameter cross and the 0.52-meter-diameter disk-gap-band. Results are presented in the form of the variation of steady-state average drag coefficient with Mach number. General stability characteristics of each parachute are discussed. Included are comments on canopy coning, spinning, and fluttering motions.

Edge effects on the electronic properties of phosphorene nanoribbons

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

Peng, Xihong, E-mail: xihong.peng@asu.edu; Copple, Andrew; Wei, Qun

2014-10-14

Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs)more » show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p{sub z} orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.« less

Effects of the impurity-host interactions on the nonradiative processes in ZnS:Cr

NASA Astrophysics Data System (ADS)

Tablero, C.

2010-11-01

There is a great deal of controversy about whether the behavior of an intermediate band in the gap of semiconductors is similar or not to the deep-gap levels. It can have significant consequences, for example, on the nonradiative recombination. In order to analyze the behavior of an intermediate band, we have considered the effect of the inward and outward displacements corresponding to breathing and longitudinal modes of Cr-doped ZnS and on the charge density for different processes involved in the nonradiative recombination using first-principles. This metal-doped zinc chalcogenide has a partially filled band within the host semiconductor gap. In contrast to the properties exhibited by deep-gap levels in other systems, we find small variations in the equilibrium configurations, forces, and electronic density around the Cr when the nonradiative recombination mechanisms modify the intermediate band charge. The charge density around the impurity is equilibrated in response to the perturbations in the equilibrium nuclear configuration and the charge of the intermediate band. The equilibration follows a Le Chatelier principle through the modification of the contribution from the impurity to the intermediate band and to the valence band. The intermediate band introduced by Cr in ZnS for the concentrations analyzed makes the electronic capture difficult and later multiphonon emission in the charge-transfer processes, in accordance with experimental results.

Observation and discussion of avalanche electroluminescence in GaN p-n diodes offering a breakdown electric field of 3 MV cm‑1

NASA Astrophysics Data System (ADS)

Mandal, S.; Kanathila, M. B.; Pynn, C. D.; Li, W.; Gao, J.; Margalith, T.; Laurent, M. A.; Chowdhury, S.

2018-06-01

We report on the first observation of avalanche electroluminescence resulting from band-to-band recombination (BTBR) of electron hole pairs at the breakdown limit of Gallium Nitride p-n diodes grown homo-epitaxially on single crystalline GaN substrates. The diodes demonstrated a near ideal breakdown electric field of 3 MV cm‑1 with electroluminescence (EL) demonstrating sharp peaks of emission energies near and at the band gap of GaN. The high critical electric field, near the material limit of GaN, was achieved by generating a smooth curved mesa edge with low plasma damage, using etch engineering without any use of field termination. The superior material quality was critical for such a near-ideal performance. An electric field of 3 MV cm‑1 recorded at the breakdown resulted in impact ionization, confirmed by a positive temperature dependence of the breakdown voltage. The spectral data provided evidence of BTBR of electron hole pairs that were generated by avalanche carrier multiplication in the depletion region.

A first-principles study of impurity effects on monolayer MoS2: bandgap dominated by donor impurities

NASA Astrophysics Data System (ADS)

Zhang, Hua; Zhou, Wenzhe; Yang, Zhixiong; Wu, Shoujian; Ouyang, Fangping; Xu, Hui

2017-12-01

Based on the first principles calculation, the electrical properties and optical properties of monolayer molybdenum disulfide (MoS2) substitutionally doped by the VB and VIIB transition metal atoms (V, Nb, Ta, Mn, Tc, Re) were investigated. It is found that n-type doping or p-type doping tunes the Fermi level into the conduction band or the valence band respectively, leading to the degenerate semiconductor, while the compensatorily doped systems where the number of valence electrons is not alerted remain direct band gap ranging from 0.958 eV to 1.414 eV. According to the analysis on densities of states, the LUMO orbitals of donor impurities play the crucial role in band gap tuning. Hence, the band gap and optical properties of doped MoS2 are dominated by the species of the donor. Due to the reduction of the band gap, doped MoS2 have a lower threshold energy of photon absorption and an enhanced absorption in near infrared region. These results provide a significant guidance for the design of new 2D optoelectronic materials based on transition metal disulfide.

Sub-band-gap absorption in Ga2O3

NASA Astrophysics Data System (ADS)

Peelaers, Hartwin; Van de Walle, Chris G.

2017-10-01

β-Ga2O3 is a transparent conducting oxide that, due to its large bandgap of 4.8 eV, exhibits transparency into the UV. However, the free carriers that enable the conductivity can absorb light. We study the effect of free carriers on the properties of Ga2O3 using hybrid density functional theory. The presence of free carriers leads to sub-band-gap absorption and a Burstein-Moss shift in the onset of absorption. We find that for a concentration of 1020 carriers, the Fermi level is located 0.23 eV above the conduction-band minimum. This leads to an increase in the electron effective mass from 0.27-0.28 me to 0.35-0.37 me and a sub-band-gap absorption band with a peak value of 0.6 × 103 cm-1 at 3.37 eV for light polarized along the x or z direction. Both across-the-gap and free-carrier absorption depend strongly on the polarization of the incoming light. We also provide parametrizations of the conduction-band shape and the effective mass as a function of the Fermi level.

Electron elevator: Excitations across the band gap via a dynamical gap state

DOE PAGES

Lim, Anthony; Foulkes, W. M. C.; Horsfield, A. P.; ...

2016-01-27

We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. Lastly, an analysis of the time dependence of the transition rates using coupled linear rate equations enables one of themore » excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.« less

Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.

PubMed

Lim, A; Foulkes, W M C; Horsfield, A P; Mason, D R; Schleife, A; Draeger, E W; Correa, A A

2016-01-29

We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. An analysis of the time dependence of the transition rates using coupled linear rate equations enables one of the excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.

Modulating the band gap of a boron nitride bilayer with an external electric field for photocatalyst

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

Tang, Y. R.; Cao, J. X., E-mail: jxcao@xtu.edu.cn; Zhang, Y.

2016-05-21

By virtue of first principle calculations, we propose an approach to reduce the band gap of layered semiconductors through the application of external electric fields for photocatalysis. As a typical example, the band gap of a boron nitride (BN) bilayer was reduced in the range from 4.45 eV to 0.3 eV by varying the external electric field strength. More interestingly, it is found that the uppermost valence band and the lowest conduction band are dominated by the N-p{sub z} and B-p{sub z} from different layers of the BN sheet, which suggests a wonderful photoexcited electron and hole separation system for photocatalysis. Ourmore » results imply that the strong external electric field can present an abrupt polarized surface.« less

Near-band-edge optical responses of solution-processed organic-inorganic hybrid perovskite CH3NH3PbI3 on mesoporous TiO2 electrodes

NASA Astrophysics Data System (ADS)

Yamada, Yasuhiro; Nakamura, Toru; Endo, Masaru; Wakamiya, Atsushi; Kanemitsu, Yoshihiko

2014-03-01

We studied the near-band-edge optical responses of solution-processed CH3NH3PbI3 on mesoporous TiO2 electrodes, which is utilized in mesoscopic heterojunction solar cells. Photoluminescence (PL) and PL excitation spectra peaks appear at 1.60 and 1.64 eV, respectively. The transient absorption spectrum shows a negative peak at 1.61 eV owing to photobleaching at the band-gap energy, indicating a direct band-gap semiconductor. On the basis of the temperature-dependent PL and diffuse reflectance spectra, we clarified that the absorption tail at room temperature is explained in terms of an Urbach tail and consistently determined the band-gap energy to be ˜1.61 eV at room temperature.

Visible light photoreduction of CO.sub.2 using heterostructured catalysts

DOEpatents

Matranga, Christopher; Thompson, Robert L; Wang, Congjun

2015-03-24

The method provides for use of sensitized photocatalyst for the photocatalytic reduction of CO.sub.2 under visible light illumination. The photosensitized catalyst is comprised of a wide band gap semiconductor material, a transition metal co-catalyst, and a semiconductor sensitizer. The semiconductor sensitizer is photoexcited by visible light and forms a Type II band alignment with the wide band gap semiconductor material. The wide band gap semiconductor material and the semiconductor sensitizer may be a plurality of particles, and the particle diameters may be selected to accomplish desired band widths and optimize charge injection under visible light illumination by utilizing quantum size effects. In a particular embodiment, CO.sub.2 is reduced under visible light illumination using a CdSe/Pt/TiO2 sensitized photocatalyst with H.sub.2O as a hydrogen source.

Optical third harmonic generation in the magnetic semiconductor EuSe

NASA Astrophysics Data System (ADS)

Lafrentz, M.; Brunne, D.; Kaminski, B.; Pavlov, V. V.; Pisarev, R. V.; Henriques, A. B.; Yakovlev, D. R.; Springholz, G.; Bauer, G.; Bayer, M.

2012-01-01

Third harmonic generation (THG) has been studied in europium selenide EuSe in the vicinity of the band gap at 2.1-2.6 eV and at higher energies up to 3.7 eV. EuSe is a magnetic semiconductor crystalizing in centrosymmetric structure of rock-salt type with the point group m3m. For this symmetry the crystallographic and magnetic-field-induced THG nonlinearities are allowed in the electric-dipole approximation. Using temperature, magnetic field, and rotational anisotropy measurements, the crystallographic and magnetic-field-induced contributions to THG were unambiguously separated. Strong resonant magnetic-field-induced THG signals were measured at energies in the range of 2.1-2.6 eV and 3.1-3.6 eV for which we assign to transitions from 4f7 to 4f65d1 bands, namely involving 5d(t2g) and 5d(eg) states.

Further improvements in program to calculate electronic properties of narrow band gap materials

NASA Technical Reports Server (NTRS)

Patterson, James D.

1991-01-01

Research into the properties of narrow band gap materials during the period 15 Jun. to 15 Dec. 1991 is discussed. Abstracts and bibliographies from papers presented during this period are reported. Graphs are provided.

Observation of band gaps in the gigahertz range and deaf bands in a hypersonic aluminum nitride phononic crystal slab

NASA Astrophysics Data System (ADS)

Gorisse, M.; Benchabane, S.; Teissier, G.; Billard, C.; Reinhardt, A.; Laude, V.; Defaÿ, E.; Aïd, M.

2011-06-01

We report on the observation of elastic waves propagating in a two-dimensional phononic crystal composed of air holes drilled in an aluminum nitride membrane. The theoretical band structure indicates the existence of an acoustic band gap centered around 800 MHz with a relative bandwidth of 6.5% that is confirmed by gigahertz optical images of the surface displacement. Further electrical measurements and computation of the transmission reveal a much wider attenuation band that is explained by the deaf character of certain bands resulting from the orthogonality of their polarization with that of the source.

Generalized thermoelastic wave band gaps in phononic crystals without energy dissipation

NASA Astrophysics Data System (ADS)

Wu, Ying; Yu, Kaiping; Li, Xiao; Zhou, Haotian

2016-01-01

We present a theoretical investigation of the thermoelastic wave propagation in the phononic crystals in the context of Green-Nagdhi theory by taking thermoelastic coupling into account. The thermal field is assumed to be steady. Thermoelastic wave band structures of 3D and 2D are derived by using the plane wave expansion method. For the 2D problem, the anti-plane shear mode is not affected by the temperature difference. Thermoelastic wave bands of the in-plane x-y mode are calculated for lead/silicone rubber, aluminium/silicone rubber, and aurum/silicone rubber phononic crystals. The new findings in the numerical results indicate that the thermoelastic wave bands are composed of the pure elastic wave bands and the thermal wave bands, and that the thermal wave bands can serve as the low boundary of the first band gap when the filling ratio is low. In addition, for the lead/silicone rubber phononic crystals the effects of lattice type (square, rectangle, regular triangle, and hexagon) and inclusion shape (circle, oval, and square) on the normalized thermoelastic bandwidth and the upper/lower gap boundaries are analysed and discussed. It is concluded that their effects on the thermoelastic wave band structure are remarkable.

Anomalous Temperature Dependence of the Band Gap in Black Phosphorus.

PubMed

Villegas, Cesar E P; Rocha, A R; Marini, Andrea

2016-08-10

Black phosphorus (BP) has gained renewed attention due to its singular anisotropic electronic and optical properties that might be exploited for a wide range of technological applications. In this respect, the thermal properties are particularly important both to predict its room temperature operation and to determine its thermoelectric potential. From this point of view, one of the most spectacular and poorly understood phenomena is indeed the BP temperature-induced band gap opening; when temperature is increased, the fundamental band gap increases instead of decreases. This anomalous thermal dependence has also been observed recently in its monolayer counterpart. In this work, based on ab initio calculations, we present an explanation for this long known and yet not fully explained effect. We show that it arises from a combination of harmonic and lattice thermal expansion contributions, which are in fact highly interwined. We clearly narrow down the mechanisms that cause this gap opening by identifying the peculiar atomic vibrations that drive the anomaly. The final picture we give explains both the BP anomalous band gap opening and the frequency increase with increasing volume (tension effect).

Investigations of the Nonlinear Optical Response of Composite and Photonic Band Gap Materials

DTIC Science & Technology

1998-11-01

M. J. Bloemer, M. Scalora , J. P. Dowling, and C. M. Bowden, "Measurement of spontaneous-emission enhancement near the one-dimensional photonic band...with applications to photonic band structures," Phys. Rev. A 46, 612 (1992). 5. M. Scalora , J. P. Dowling, M. Tocci, M. J. Bloemer, C. M. Bowden, and...J. W. Haus, "Dipole emission rates in one-dimensional photonic band-gap materials," Appl. Phys. B 60, S57 (1995). 6. J. P. Dowling, M. Scalora , M. J

Novel band structures in silicene on monolayer zinc sulfide substrate.

PubMed

Li, Sheng-shi; Zhang, Chang-wen; Yan, Shi-shen; Hu, Shu-jun; Ji, Wei-xiao; Wang, Pei-ji; Li, Ping

2014-10-01

Opening a sizable band gap in the zero-gap silicene without lowering the carrier mobility is a key issue for its application in nanoelectronics. Based on first-principles calculations, we find that the interaction energies are in the range of -0.09‒0.3 eV per Si atom, indicating a weak interaction between silicene and ZnS monolayer and the ABZn stacking is the most stable pattern. The band gap of silicene can be effectively tuned ranging from 0.025 to 1.05 eV in silicene and ZnS heterobilayer (Si/ZnS HBL). An unexpected indirect-direct band gap crossover is also observed in HBLs, dependent on the stacking pattern, interlayer spacing and external strain effects on silicene. Interestingly, the characteristics of Dirac cone with a nearly linear band dispersion relation of silicene can be preserved in the ABS pattern which is a metastable state, accompanied by a small electron effective mass and thus the carrier mobility is expected not to degrade much. These provide a possible way to design effective FETs out of silicene on a ZnS monolayer.

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.

Electronic structure modifications and band gap narrowing in Zn0.95V0.05O

NASA Astrophysics Data System (ADS)

Ahad, Abdul; Majid, S. S.; Rahman, F.; Shukla, D. K.; Phase, D. M.

2018-04-01

We present here, structural, optical and electronic structure studies on Zn0.95V0.05O, synthesized using solid state method. Rietveld refinement of x-ray diffraction pattern indicates no considerable change in the lattice of doped ZnO. The band gap of doped sample, as calculated by Kubelka-Munk transformed reflectance spectra, has been found reduced compared to pure ZnO. Considerable changes in absorbance in UV-Vis range is observed in doped sample. V doping induced decrease in band gap is supported by x-ray absorption spectroscopy measurements. It is experimentally confirmed that conduction band edge in Zn0.95V0.05O has shifted towards Fermi level than in pure ZnO.

Quasiparticle and optical properties of strained stanene and stanane.

PubMed

Lu, Pengfei; Wu, Liyuan; Yang, Chuanghua; Liang, Dan; Quhe, Ruge; Guan, Pengfei; Wang, Shumin

2017-06-20

Quasiparticle band structures and optical properties of two dimensional stanene and stanane (fully hydrogenated stanene) are studied by the GW and GW plus Bethe-Salpeter equation (GW-BSE) approaches, with inclusion of the spin-orbit coupling (SOC). The SOC effect is significant for the electronic and optical properties in both stanene and stanane, compared with their group IV-enes and IV-anes counterparts. Stanene is a semiconductor with a quasiparticle band gap of 0.10 eV. Stanane has a sizable band gap of 1.63 eV and strongly binding exciton with binding energy of 0.10 eV. Under strain, the quasiparticle band gap and optical spectrum of both stanene and stanane are tunable.

Interface Engineering of Monolayer MoS2/GaN Hybrid Heterostructure: Modified Band Alignment for Photocatalytic Water Splitting Application by Nitridation Treatment.

PubMed

Zhang, Zhaofu; Qian, Qingkai; Li, Baikui; Chen, Kevin J

2018-05-23

Interface engineering is a key strategy to deal with the two-dimensional (2D)/three-dimensional (3D) hybrid heterostructure, since the properties of this atomic-layer-thick 2D material can easily be impacted by the substrate environment. In this work, the structural, electronic, and optical properties of the 2D/3D heterostructure of monolayer MoS 2 on wurtzite GaN surface without and with nitridation interfacial layer are systematically investigated by first-principles calculation and experimental analysis. The nitridation interfacial layer can be introduced into the 2D/3D heterostructure by remote N 2 plasma treatment to GaN sample surface prior to stacking monolayer MoS 2 on top. The calculation results reveal that the 2D/3D integrated heterostructure is energetically favorable with a negative formation energy. Both interfaces demonstrate indirect band gap, which is a benefit for longer lifetime of the photoexcited carriers. Meanwhile, the conduction band edge and valence band edge of the MoS 2 side increases after nitridation treatment. The modification to band alignment is then verified by X-ray photoelectron spectroscopy measurement on MoS 2 /GaN heterostructures constructed by a modified wet-transfer technique, which indicates that the MoS 2 /GaN heterostructure without nitridation shows a type-II alignment with a conduction band offset (CBO) of only 0.07 eV. However, by the deployment of interface nitridation, the band edges of MoS 2 move upward for ∼0.5 eV as a result of the nitridized substrate property. The significantly increased CBO could lead to better electron accumulation capability at the GaN side. The nitridized 2D/3D heterostructure with effective interface treatment exhibits a clean band gap and substantial optical absorption ability and could be potentially used as practical photocatalyst for hydrogen generation by water splitting using solar energy.

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.

Spin-polarized Second Harmonic Generation from the Antiferromagnetic CaCoSO Single Crystal

NASA Astrophysics Data System (ADS)

Reshak, A. H.

2017-04-01

The spin-polarized second harmonic generation (SHG) of the recently synthesized CaCoSO single crystal is performed based on the calculated electronic band structure. The calculation reveals that the spin-up (↑) channel of CaCoSO possesses a direct energy gap (Γv-Γc) of about 2.187 eV, 1.187 eV (Kv-Kc) for the spin-down (↓) channel and an indirect gap (Γv-Kc) of about 0.4 eV for the spin-polarized CaCoSO single crystal. The linear optical properties obtained reveal that the recently synthesized crystal exhibits considerable anisotropy with negative uniaxial anisotropy and birefringence favor to enhance the SHG. We have calculated the three non-zero tensor components of the SHG and found the is the dominat component, one with a large SHG of about (d33 = 6.936 pm/V at λ = 1064 nm), the half value of KTiOPO4 (KTP). As the values of (↑) < (↓) < spin-polarized are related to the values of the energy gap of (↑) 2.187 eV> (↓) 1.187 eV> spin-polarized gap 0.4 eV therefore, a smaller energy gap gives better SHG performance. Furthermore, the microscopic first hyperpolarizability, βijk, is calculated.

Intra-band gap in Lamb modes propagating in a periodic solid structure

NASA Astrophysics Data System (ADS)

Pierre, J.; Rénier, M.; Bonello, B.; Hladky-Hennion, A.-C.

2012-05-01

A laser ultrasonic technique is used to measure the dispersion of Lamb waves at a few MHz, propagating in phononic crystals made of dissymmetric air inclusions drilled throughout silicon plates. It is shown that the specific shape of the inclusions is at the origin of the intra-band gap that opens within the second Brillouin zone, at the crossing of both flexural and dilatational zero-order modes. The magnitude of the intra-band gap is measured as a function of the dissymmetry rate of the inclusions. Experimental data and the computed dispersion curves are in very good agreement.

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.

Analysis of photonic band gap in novel piezoelectric photonic crystal

NASA Astrophysics Data System (ADS)

Malar Kodi, A.; Doni Pon, V.; Joseph Wilson, K. S.

2018-03-01

The transmission properties of one-dimensional novel photonic crystal having silver-doped novel piezoelectric superlattice and air as the two constituent layers have been investigated by means of transfer matrix method. By changing the appropriate thickness of the layers and filling factor of nanocomposite system, the variation in the photonic band gap can be studied. It is found that the photonic band gap increases with the filling factor of the metal nanocomposite and with the thickness of the layer. These structures possess unique characteristics enabling one to operate as optical waveguides, selective filters, optical switches, integrated piezoelectric microactuators, etc.

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.

Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

NASA Astrophysics Data System (ADS)

Zhang, Hong; Cheung, Frankie; Zhao, Feng; Cheng, Xin-Lu

The first principle density functional theory method SIESTA has been used to compute the band gap of several polynitroaromatic explosives, such as TATB, DATB, TNT, and picric acid. In these systems, the weakest bond is the one between an NO2 group and the aromatic ring. The bond dissociation energy (BDE) alone cannot predicate the relative sensitivity to impact of these four systems correctly. It was found that their relative impact sensitivity could be explained by considering the BDE and the band gap value of the crystal state together.

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

NASA Astrophysics Data System (ADS)

Garwood, T.; Modine, N. A.; Krishna, S.

2017-03-01

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. Developing a procedure to accurately predict band gaps using hybrid density functional theory lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.

Maximal amplitudes of finite-gap solutions for the focusing Nonlinear Schrödinger Equation

NASA Astrophysics Data System (ADS)

Bertola, M.; Tovbis, A.

2017-09-01

Finite-gap (algebro-geometric) solutions to the focusing Nonlinear Schrödinger Equation (fNLS) i ψ_t + ψ_{xx} + 2|ψ|^2ψ=0, are quasi-periodic solutions that represent nonlinear multi-phase waves. In general, a finite-gap solution for (0-1) is defined by a collection of Schwarz symmetrical spectral bands and of real constants (initial phases), associated with the corresponding bands. In this paper we prove an interesting new formula for the maximal amplitude of a finite-gap solution to the focusing Nonlinear Schrödinger equation with given spectral bands: the amplitude does not exceed the sum of the imaginary parts of all the endpoints in the upper half plane. In the case of the straight vertical bands, that amounts to the half of the sum of the length of all the bands. The maximal amplitude will be attained for certain choices of the initial phases. This result is an important part of a criterion for the potential presence of the rogue waves in finite-gap solutions with a given set of spectral endpoints, obtained in Bertola et al. (Proc R Soc A, 2016. doi: 10.1098/rspa.2016.0340). A similar result was also obtained for the defocusing Nonlinear Schrödinger equation.

Proximity induced ferromagnetism, superconductivity, and finite-size effects on the surface states of topological insulator nanostructures

NASA Astrophysics Data System (ADS)

Sengupta, Parijat; Kubis, Tillmann; Tan, Yaohua; Klimeck, Gerhard

2015-01-01

Bi2Te3 and Bi2Se3 are well known 3D-topological insulators (TI). Films made of these materials exhibit metal-like surface states with a Dirac dispersion and possess high mobility. The high mobility metal-like surface states can serve as building blocks for a variety of applications that involve tuning their dispersion relationship and opening a band gap. A band gap can be opened either by breaking time reversal symmetry, the proximity effect of a superconductor or ferromagnet or adjusting the dimensionality of the TI material. In this work, methods that can be employed to easily open a band gap for the TI surface states are assessed. Two approaches are described: (1) Coating the surface states with a ferromagnet which has a controllable magnetization axis. The magnetization strength of the ferromagnet is incorporated as an exchange interaction term in the Hamiltonian. (2) An s-wave superconductor, because of the proximity effect, when coupled to a 3D-TI opens a band gap on the surface. Finally, the hybridization of the surface Dirac cones can be controlled by reducing the thickness of the topological insulator film. It is shown that this alters the band gap significantly.

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.

Band gap and mobility of epitaxial perovskite BaSn1 -xHfxO3 thin films

NASA Astrophysics Data System (ADS)

Shin, Juyeon; Lim, Jinyoung; Ha, Taewoo; Kim, Young Mo; Park, Chulkwon; Yu, Jaejun; Kim, Jae Hoon; Char, Kookrin

2018-02-01

A wide band-gap perovskite oxide BaSn O3 is attracting much attention due to its high electron mobility and oxygen stability. On the other hand, BaHf O3 was recently reported to be an effective high-k gate oxide. Here, we investigate the band gap and mobility of solid solutions of BaS n1 -xH fxO3 (x =0 -1 ) (BSHO) as a basis to build advanced perovskite oxide heterostructures. All the films were epitaxially grown on MgO substrates using pulsed laser deposition. Density functional theory calculations confirmed that Hf substitution does not create midgap states while increasing the band gap. From x-ray diffraction and optical transmittance measurements, the lattice constants and the band-gap values are significantly modified by Hf substitution. We also measured the transport properties of n -type La-doped BSHO films [(Ba ,La ) (Sn ,Hf ) O3 ] , investigating the feasibility of modulation doping in the BaSn O3/BSHO heterostructures. The Hall measurement data revealed that, as the Hf content increases, the activation rate of the La dopant decreases and the scattering rate of the electrons sharply increases. These properties of BSHO films may be useful for applications in various heterostructures based on the BaSn O3 system.

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

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

Garwood, Tristan; Modine, Normand A.; Krishna, S.

2016-12-18

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. By developing a procedure to accurately predict band gaps using hybrid density functional theory, it lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structuresmore » calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.« less

Optical Band Gap Alteration of Graphene Oxide via Ozone Treatment.

PubMed

Hasan, Md Tanvir; Senger, Brian J; Ryan, Conor; Culp, Marais; Gonzalez-Rodriguez, Roberto; Coffer, Jeffery L; Naumov, Anton V

2017-07-25

Graphene oxide (GO) is a graphene derivative that emits fluorescence, which makes GO an attractive material for optoelectronics and biotechnology. In this work, we utilize ozone treatment to controllably tune the band gap of GO, which can significantly enhance its applications. Ozone treatment in aqueous GO suspensions yields the addition/rearrangement of oxygen-containing functional groups suggested by the increase in vibrational transitions of C-O and C=O moieties. Concomitantly it leads to an initial increase in GO fluorescence intensity and significant (100 nm) blue shifts in emission maxima. Based on the model of GO fluorescence originating from sp 2 graphitic islands confined by oxygenated addends, we propose that ozone-induced functionalization decreases the size of graphitic islands affecting the GO band gap and emission energies. TEM analyses of GO flakes confirm the size decrease of ordered sp 2 domains with ozone treatment, whereas semi-empirical PM3 calculations on model addend-confined graphitic clusters predict the inverse dependence of the band gap energies on sp 2 cluster size. This model explains ozone-induced increase in emission energies yielding fluorescence blue shifts and helps develop an understanding of the origins of GO fluorescence emission. Furthermore, ozone treatment provides a versatile approach to controllably alter GO band gap for optoelectronics and bio-sensing applications.

Optical band gap determination of calcium doped lanthanum manganite nano particle tailored with polypyrrole

NASA Astrophysics Data System (ADS)

Gopalakrishna, Smitha Mysore; Murugendrappa, Malalkere Veerappa

2018-05-01

In this paper we bring forth the effect of La0.7Ca0.3MnO3 (LCM) perovskite nano particle on the optical band gap in composition with conducting Polypyrrole (PPy) prepared by chemical oxidation method. The morphology and crystalline phase were determined by SEM, TEM and X-Ray diffraction studies. The Optical band gap studies were analyzed using the UV-VIS spectrometer scanned in the range 200 nm to 600 nm for pure PPy and PPy/LCM composites. There is a characteristic peak observed for the composites situated around 315 nm for pure PPy, PPy/LCM10 and PPy/LCM50. But for higher compositions of LCM weight percentage like 30%, 40% and 50% the peak shift slightly to higher wavelength side. The peak shifts to 320 nm, 325 nm and 335 nm respectively. The optical band gap increased for Pure PPy, PPy/LCM10 and PPy/LCM20 and found to decrease gradually for PPy/LCM30, PPy/LCM40 and PPy/LCM50. The studies suggest that LCM composition in the PPy chain has a role in modifying the wavelength and in turn its band gap. The study may find application in organic devices working at high frequency and voltage.

Opening a band gap without breaking lattice symmetry: a new route toward robust graphene-based nanoelectronics.

PubMed

Kou, Liangzhi; Hu, Feiming; Yan, Binghai; Frauenheim, Thomas; Chen, Changfeng

2014-07-07

Developing graphene-based nanoelectronics hinges on opening a band gap in the electronic structure of graphene, which is commonly achieved by breaking the inversion symmetry of the graphene lattice via an electric field (gate bias) or asymmetric doping of graphene layers. Here we introduce a new design strategy that places a bilayer graphene sheet sandwiched between two cladding layers of materials that possess strong spin-orbit coupling (e.g., Bi2Te3). Our ab initio and tight-binding calculations show that a proximity enhanced spin-orbit coupling effect opens a large (44 meV) band gap in bilayer graphene without breaking its lattice symmetry, and the band gap can be effectively tuned by an interlayer stacking pattern and significantly enhanced by interlayer compression. The feasibility of this quantum-well structure is demonstrated by recent experimental realization of high-quality heterojunctions between graphene and Bi2Te3, and this design also conforms to existing fabrication techniques in the semiconductor industry. The proposed quantum-well structure is expected to be especially robust since it does not require an external power supply to open and maintain a band gap, and the cladding layers provide protection against environmental degradation of the graphene layer in its device applications.

Piezoelectrically enhanced photocathode

NASA Technical Reports Server (NTRS)

Beach, Robert A. (Inventor); Nikzad, Shouleh (Inventor); Strittmatter, Robert P. (Inventor); Bell, Lloyd Douglas (Inventor)

2009-01-01

A photocathode, for generating electrons in response to incident photons in a photodetector, includes a base layer having a first lattice structure and an active layer having a second lattice structure and epitaxially formed on the base layer, the first and second lattice structures being sufficiently different to create a strain in the active layer with a corresponding piezoelectrically induced polarization field in the active layer, the active layer having a band gap energy corresponding to a desired photon energy.

Low temperature absorption edge and photoluminescence study in TlIn(Se1-xSx)2 layered mixed crystals

NASA Astrophysics Data System (ADS)

Gasanly, N. M.

2018-02-01

Transmission on TlIn(Se1-xSx)2 mixed crystals (0.25 ≤ x ≤ 1) were carried out in the 400-800 nm wavelength range at T = 10 K. Band gap energies of the studied crystals were obtained using the derivative spectra of transmittance. The compositional dependence of direct band gap energy at T = 10 K revealed that as sulfur composition is increased in the mixed crystals, the direct band gap energy rises from 2.26 eV (x = 0.25) to 2.56 eV (x = 1). Photoluminescence spectra of TlIn(Se1-xSx)2 mixed crystals were studied in the wavelength region of 400-620 nm at T = 10 K. The observed bands were attributed to the transitions of electrons from shallow donor levels to the valence band. The shift of the PL bands to higher energies with elevating sulfur content was revealed. Moreover, the composition ratio of the mixed crystals was obtained from the energy dispersive spectroscopy measurements.

Understanding the interfacial properties of graphene-based materials/BiOI heterostructures by DFT calculations

NASA Astrophysics Data System (ADS)

Dai, Wen-Wu; Zhao, Zong-Yan

2017-06-01

Heterostructure constructing is a feasible and powerful strategy to enhance the performance of photocatalysts, because they can be tailored to have desirable photo-electronics properties and couple distinct advantageous of components. As a novel layered photocatalyst, the main drawback of BiOI is the low edge position of the conduction band. To address this problem, it is meaningful to find materials that possess suitable band gap, proper band edge position, and high mobility of carrier to combine with BiOI to form hetertrostructure. In this study, graphene-based materials (including: graphene, graphene oxide, and g-C3N4) were chosen as candidates to achieve this purpose. The charge transfer, interface interaction, and band offsets are focused on and analyzed in detail by DFT calculations. Results indicated that graphene-based materials and BiOI were in contact and formed van der Waals heterostructures. The valence and conduction band edge positions of graphene oxide, g-C3N4 and BiOI changed with the Fermi level and formed the standard type-II heterojunction. In addition, the overall analysis of charge density difference, Mulliken population, and band offsets indicated that the internal electric field is facilitate for the separation of photo-generated electron-hole pairs, which means these heterostructures can enhance the photocatalytic efficiency of BiOI. Thus, BiOI combines with 2D materials to construct heterostructure not only make use of the unique high electron mobility, but also can adjust the position of energy bands and promote the separation of photo-generated carriers, which provide useful hints for the applications in photocatalysis.

Emergence of topological semimetals in gap closing in semiconductors without inversion symmetry.

PubMed

Murakami, Shuichi; Hirayama, Motoaki; Okugawa, Ryo; Miyake, Takashi

2017-05-01

A band gap for electronic states in crystals governs various properties of solids, such as transport, optical, and magnetic properties. Its estimation and control have been an important issue in solid-state physics. The band gap can be controlled externally by various parameters, such as pressure, atomic compositions, and external field. Sometimes, the gap even collapses by tuning some parameter. In the field of topological insulators, this closing of the gap at a time-reversal invariant momentum indicates a band inversion, that is, it leads to a topological phase transition from a normal insulator to a topological insulator. We show, through an exhaustive study on possible space groups, that the gap closing in inversion-asymmetric crystals is universal, in the sense that the gap closing always leads either to a Weyl semimetal or to a nodal-line semimetal. We consider three-dimensional spinful systems with time-reversal symmetry. The space group of the system and the wave vector at the gap closing uniquely determine which possibility occurs and where the gap-closing points or lines lie in the wave vector space after the closing of the gap. In particular, we show that an insulator-to-insulator transition never happens, which is in sharp contrast to inversion-symmetric systems.

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

Makarov, Nikolay S.; Lin, Qianglu; Pietryga, Jeffrey M.

One source of efficiency losses in photovoltaic cells is their transparency toward solar photons with energies below the band gap of the absorbing layer. This loss can be reduced using a process of up-conversion whereby two or more sub-band-gap photons generate a single above-gap exciton. Traditional approaches to up-conversion, such as nonlinear two-photon absorption (2PA) or triplet fusion, suffer from low efficiency at solar light intensities, a narrow absorption bandwidth, nonoptimal absorption energies, and difficulties for implementing in practical devices. We show that these deficiencies can be alleviated using the effect of Auger up-conversion in thick-shell PbSe/CdSe quantum dots. Thismore » process relies on Auger recombination whereby two low-energy, core-based excitons are converted into a single higher-energy, shell-based exciton. When compared to their monocomponent counterparts, the tailored PbSe/CdSe heterostructures feature enhanced absorption cross-sections, a higher efficiency of the “productive” Auger pathway involving re-excitation of a hole, and longer lifetimes of both core- and shell-localized excitons. These features lead to effective up-conversion cross-sections that are more than 6 orders of magnitude higher than for standard nonlinear 2PA, which allows for efficient up-conversion of continuous wave infrared light at intensities as low as a few watts per square centimeter.« less

Composition and Band Gap Tailoring of Crystalline (GaN)1- x(ZnO) x Solid Solution Nanowires for Enhanced Photoelectrochemical Performance.

PubMed

Li, Jing; Liu, Baodan; Wu, Aimin; Yang, Bing; Yang, Wenjin; Liu, Fei; Zhang, Xinglai; An, Vladimir; Jiang, Xin

2018-05-07

Photoelectrochemical water splitting has emerged as an effective artificial photosynthesis technology to generate clean energy of H 2 from sunlight. The core issue in this reaction system is to develop a highly efficient photoanode with a large fraction of solar light absorption and greater active surface area. In this work, we take advantage of energy band engineering to synthesize (GaN) 1- x (ZnO) x solid solution nanowires with ZnO contents ranging from 10.3% to 47.6% and corresponding band gap tailoring from 3.08 to 2.77 eV on the basis of the Au-assisted VLS mechanism. The morphology of nanowires directly grown on the conductive substrate facilitates the charge transfer and simultaneously improves the surface reaction sites. As a result, a photocurrent approximately 10 times larger than that for a conventional powder-based photoanode is obtained, which indicates the potential of (GaN) 1- x (ZnO) x nanowires in the preparation of superior photoanodes for enhanced water splitting. It is anticipated that the water-splitting capability of (GaN) 1- x (ZnO) x nanowire can be further increased through alignment control for enhanced visible light absorption and reduction of charge transfer resistance.

Graphene Monoxide Bilayer As a High-Performance on/off Switching Media for Nanoelectronics.

PubMed

Woo, Jungwook; Yun, Kyung-Han; Chung, Yong-Chae

2016-04-27

The geometries and electronic characteristics of the graphene monoxide (GMO) bilayer are predicted via density functional theory (DFT) calculations. All the possible sequences of the GMO bilayer show the typical interlayer bonding characteristics of two-dimensional bilayer systems with a weak van der Waals interaction. The band gap energies of the GMO bilayers are predicted to be adequate for electronic device application, indicating slightly smaller energy gaps (0.418-0.448 eV) compared to the energy gap of the monolayer (0.536 eV). Above all, in light of the band gap engineering, the band gap of the GMO bilayer responds to the external electric field sensitively. As a result, a semiconductor-metal transition occurs at a small critical electric field (EC = 0.22-0.30 V/Å). It is therefore confirmed that the GMO bilayer is a strong candidate for nanoelectronics.

Electronic and spin structure of the wide-band-gap topological insulator: Nearly stoichiometric Bi2Te2S

NASA Astrophysics Data System (ADS)

Annese, E.; Okuda, T.; Schwier, E. F.; Iwasawa, H.; Shimada, K.; Natamane, M.; Taniguchi, M.; Rusinov, I. P.; Eremeev, S. V.; Kokh, K. A.; Golyashov, V. A.; Tereshchenko, O. E.; Chulkov, E. V.; Kimura, A.

2018-05-01

We have grown the phase-homogeneous ternary compound with composition Bi2Te1.85S1.15 very close to the stoichiometric Bi2Te2S . The measurements performed with spin- and angle-resolved photoelectron spectroscopy as well as density functional theory and G W calculations revealed a wide-band-gap three-dimensional topological insulator phase. The surface electronic spectrum is characterized by the topological surface state (TSS) with Dirac point located above the valence band and Fermi level lying in the band gap. TSS band dispersion and constant energy contour manifest a weak warping effect near the Fermi level along with in-plane and out-of-plane spin polarization along the Γ ¯-K ¯ line. We identified four additional states at deeper binding energies with high in-plane spin polarization.

Ultrawide low frequency band gap of phononic crystal in nacreous composite material

NASA Astrophysics Data System (ADS)

Yin, J.; Huang, J.; Zhang, S.; Zhang, H. W.; Chen, B. S.

2014-06-01

The band structure of a nacreous composite material is studied by two proposed models, where an ultrawide low frequency band gap is observed. The first model (tension-shear chain model) with two phases including brick and mortar is investigated to describe the wave propagation in the nacreous composite material, and the dispersion relation is calculated by transfer matrix method and Bloch theorem. The results show that the frequency ranges of the pass bands are quite narrow, because a special tension-shear chain motion in the nacreous composite material is formed by some very slow modes. Furthermore, the second model (two-dimensional finite element model) is presented to investigate its band gap by a multi-level substructure scheme. Our findings will be of great value to the design and synthesis of vibration isolation materials in a wide and low frequency range. Finally, the transmission characteristics are calculated to verify the results.

Band gap of corundumlike α -Ga2O3 determined by absorption and ellipsometry

NASA Astrophysics Data System (ADS)

Segura, A.; Artús, L.; Cuscó, R.; Goldhahn, R.; Feneberg, M.

2017-07-01

The electronic structure near the band gap of the corundumlike α phase of Ga2O3 has been investigated by means of optical absorption and spectroscopic ellipsometry measurements in the ultraviolet (UV) range (400-190 nm). The absorption coefficient in the UV region and the imaginary part of the dielectric function exhibit two prominent absorption thresholds with wide but well-defined structures at 5.6 and 6.3 eV which have been ascribed to allowed direct transitions from crystal-field split valence bands to the conduction band. Excitonic effects with large Gaussian broadening are taken into account through the Elliott-Toyozawa model, which yields an exciton binding energy of 110 meV and direct band gaps of 5.61 and 6.44 eV. The large broadening of the absorption onset is related to the slightly indirect character of the material.

Low-frequency band gap of locally resonant phononic crystals with a dual-base plate.

PubMed

Zuo, Shuguang; Huang, Haidong; Wu, Xudong; Zhang, Minghai; Ni, Tianxin

2018-03-01

To achieve a wider band gap and a lower cut-on frequency, a locally resonant phononic crystal (LRPC) with a dual-base plate is investigated in this paper. Compared with the LRPC with a single plate, the band structure of the LRPC with a dual-base plate is calculated using the method of plane wave expansion and verified by the finite element method. According to the analysis of the band curves of the LRPC with a dual-base plate, the mechanisms are explained. Next, the influences of the thickness of the plates, the stiffness of the springs, the mass of resonators, and the lattice constant are also investigated. The results show that the structural asymmetry between the upper and the lower plate is conducive to reducing the cut-on frequency and broadening the band gap effectively. The results indicate a different approach for the application of LRPC in vibration and noise control.

New insights into the opening band gap of graphene oxides

NASA Astrophysics Data System (ADS)

Tran, Ngoc Thanh Thuy; Lin, Shih-Yang; Lin, Ming-Fa

Electronic properties of oxygen absorbed few-layer graphenes are investigated using first-principle calculations. They are very sensitive to the changes in the oxygen concentration, number of graphene layer, and stacking configuration. The feature-rich band structures exhibit the destruction or distortion of the Dirac cone, opening of band gap, anisotropic energy dispersions, O- and (C,O)-dominated energy dispersions, and extra critical points. The band decomposed charge distributions reveal the π-bonding dominated energy gap. The orbital-projected density of states (DOS) have many special structures mainly coming from a composite energy band, the parabolic and partially flat ones. The DOS and spatial charge distributions clearly indicate the critical orbital hybridizations in O-O, C-O and C-C bonds, being responsible for the diversified properties. All of the few-layer graphene oxides are semi-metals except for the semiconducting monolayer ones.

Generation of higher odd harmonics in a defective photonic crystal

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

Ramanujam, N. R., E-mail: wilsonpra@yahoo.co.in; Wilson, K. S. Joseph

2015-06-24

A photonic crystal (AB){sup 2}(DB)(AB){sup 2} with high refractive index medium as silicon and low refractive medium as air is considered. Using the transfer matrix method, the transmission properties as a function of wavelength with photonic band gaps has been obtained. We are able to demonstrate the generation of third, fifth, seventh and ninth harmonics in the present work. We show that if the air medium is removed in the defect, the defect modes are generated but not harmonics. It can be designed to have a frequency conversion, and have a potential for becoming the basis for the next generationmore » of optical devices.« less

Effects of ligand functionalization on the photocatalytic properties of titanium-based MOF: A density functional theory study

NASA Astrophysics Data System (ADS)

Li, Yi; Fu, Yuqing; Ni, Bilian; Ding, Kaining; Chen, Wenkai; Wu, Kechen; Huang, Xin; Zhang, Yongfan

2018-03-01

The first principle calculations have been performed to investigate the geometries, band structures and optical absorptions of a series of MIL-125 MOFs, in which the 1,4-benzenedicarboxylate (BDC) linkers are modified by different types and amounts of chemical groups, including NH2, OH, and NO2. Our results indicate that new energy bands will appear in the band gap of pristine MIL-125 after introducing new group into BDC linker, but the components of these band gap states and the valence band edge position are sensitive to the type of functional group as well as the corresponding amount. Especially, only the incorporation of amino group can obviously decrease the band gap of MIL-125, and the further reduction of the band gap can be observed if the amount of NH2 is increased. Although MIL-125 functionalized by NH2 group exhibits relatively weak or no activity for the photocatalytic O2 evolution by splitting water, such ligand modification can effectively improve the efficiency in H2 production because now the optical absorption in the visible light region is significantly enhanced. Furthermore, the adsorption of water molecule becomes more favorable after introducing of amino group, which is also beneficial for the water-splitting reaction. The present study can provide theoretical insights to design new photocatalysts based on MIL-125.

Optical properties of BaO added bioactive Na2O-CaO-P2O5 glasses

NASA Astrophysics Data System (ADS)

Edathazhe, Akhila B.; Shashikala, H. D.

2018-04-01

This paper deals with the effect of BaO addition on the optical properties of bioactive Na2O-CaO-P2O5 glasses for biomedical optics applications. The phosphate glasses with composition (26-x)Na2O-xBaO-29CaO-45P2O5 (x = 0, 5, 10, 15 mol%) have been prepared by melt-quenching technique at 1100°C. The refractive index of glasses increased with BaO content. The optical band gap and Urbach energy of synthesized glasses were derived from the optical absorption spectra by using UV-Visible spectrometer. The addition of 5 mol% of BaO increased the band gap energy of glasses due to the formation of ionic cross-links in the glass structure. The defect and interstitial bonds formation in theglasses decreased with BaO additions as indicated by reductions in the Urbach energy values. No such variations in the band gap and Urbach energy values of glasses were observed with BaO content from 5 to 15 mol%. The molar and oxide ion polarizability values were calculated from the band gap and molar volume of glasses. The increase in the calculated optical basicity and metallization criteria of glasses supported the rise in band gap energy values with BaO additions. As the melting temperature of glasses decreased from 1200 to 1100°C, the refractive index increased as supported by the measured density values. The band gap energy is not changed with melting temperature. The Urbach energy decreased with decrease in melting temperature in case of BaO-free Na2O-CaO-P2O5 glasses, whereas it increased in case of BaO added glasses due to the role of BaO as modifying oxide.

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

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.

Pronounced Photovoltaic Response from Multilayered Transition-Metal Dichalcogenides PN-Junctions.

PubMed

Memaran, Shahriar; Pradhan, Nihar R; Lu, Zhengguang; Rhodes, Daniel; Ludwig, Jonathan; Zhou, Qiong; Ogunsolu, Omotola; Ajayan, Pulickel M; Smirnov, Dmitry; Fernández-Domínguez, Antonio I; García-Vidal, Francisco J; Balicas, Luis

2015-11-11

Transition metal dichalcogenides (TMDs) are layered semiconductors with indirect band gaps comparable to Si. These compounds can be grown in large area, while their gap(s) can be tuned by changing their chemical composition or by applying a gate voltage. The experimental evidence collected so far points toward a strong interaction with light, which contrasts with the small photovoltaic efficiencies η ≤ 1% extracted from bulk crystals or exfoliated monolayers. Here, we evaluate the potential of these compounds by studying the photovoltaic response of electrostatically generated PN-junctions composed of approximately 10 atomic layers of MoSe2 stacked onto the dielectric h-BN. In addition to ideal diode-like response, we find that these junctions can yield, under AM-1.5 illumination, photovoltaic efficiencies η exceeding 14%, with fill factors of ~70%. Given the available strategies for increasing η such as gap tuning, improving the quality of the electrical contacts, or the fabrication of tandem cells, our study suggests a remarkable potential for photovoltaic applications based on TMDs.

Zn x Cd1-x S tunable band structure-directing photocatalytic activity and selectivity of visible-light reduction of CO2 into liquid solar fuels

NASA Astrophysics Data System (ADS)

Tang, Lanqin; Kuai, Libang; Li, Yichang; Li, Haijin; Zhou, Yong; Zou, Zhigang

2018-02-01

A series of Zn x Cd1-x S monodispersed nanospheres were successfully synthesized with tunable band structures. As-prepared Zn x Cd1-x S solid solutions show much enhanced photocatalytic efficiency for CO2 photoreduction in aqueous solutions under visible light irradiation, relative to pure CdS analog. Methanol (CH3OH) and acetaldehyde (CH3CHO) are the major products of CO2 photoreduction for the solid solutions with x = 0, 0.2, and 0.5. Interestingly, Zn0.8Cd0.2S photocatalyst with a wide band gap can also additionally generate ethanol (CH3CH2OH) besides CH3OH and CH3CHO. The balance between the band structure-directing redox capacity and light absorption should be considered to influence both product yield and selectivity of CO2 photoreduction. The possible photoreduction mechanism was tentatively proposed.

Electronic Band Structure Tuning of Highly-Mismatched-Alloys for Energy Conversion Applications

NASA Astrophysics Data System (ADS)

Ting, Min

Highly-mismatched alloys: ZnO1-xTe x and GaN1-xSb x are discussed within the context of finding the suitable material for a cost-effective Si-based tandem solar cell (SBTSC). SBTSC is an attractive concept for breaking through the energy conversion efficiency theoretical limit of a single junction solar cell. Combining with a material of 1.8 eV band gap, SBTSC can theoretically achieve energy conversion efficiency > 45%. ZnO and GaN are wide band gap semiconductors. Alloying Te in ZnO and alloying Sb in GaN result in large band gap reduction to < 2 eV from 3.3 eV and 3.4 eV respectively. The band gap reduction is majorly achieved by the upward shift of valence band (VB). Incorporating Te in ZnO modifies the VB of ZnO through the valence-band anticrossing (VBAC) interaction between localized Te states and ZnO VB delocalized states, which forms a Te-derived VB at 1 eV above the host VB. Similar band structure modification is resulted from alloying Sb in GaN. Zn1-xTex and GaN 1-xSbx thin films are synthesized across the whole composition range by pulsed laser deposition (PLD) and low temperature molecular beam epitaxy (LT-MBE) respectively. The electronic band edges of these alloys are measured by synchrotron X-ray absorption, emission, and the X-ray photoelectron spectroscopies. Modeling the optical absorption coefficient with the band anticrossing (BAC) model revealed that the Te and Sb defect levels to be at 0.99 eV and 1.2 eV above the VB of ZnO and GaN respectively. Electrically, Zn1-xTex is readily n-type conductive and GaN1-xSbx is strongly p-type conductive. A heterojunction device of p-type GaN 0.93Sb0.07 with n-type ZnO0.77Te0.93 upper cell (band gap at 1.8 eV) on Si bottom cell is proposed as a promising SBTSC device.

Probing the Band Structure of Ultrathin MoTe2 via Strain

NASA Astrophysics Data System (ADS)

Aslan, Burak; Datye, Isha; Kuo, Hsueh-Hui; Mleczko, Michal; Fisher, Ian; Pop, Eric; Heinz, Tony

Molybdenum ditelluride (MoTe2) is a semiconducting layered group VI transition metal dichalcogenide with an optical band gap of 1.1 and 0.9 eV in the monolayer and bulk, respectively. The bulk crystal possesses an indirect gap whereas the monolayer has a direct one. It is still under debate whether the direct-to-indirect gap crossover occurs at the monolayer or bilayer limit at room temperature, resulting from the fact that the two gaps are very close to one another in ultrathin crystals. We take advantage of this closeness by tuning the two gaps with in-plane tensile strain. In particular, we employ photoluminescence and absorption spectroscopy to probe the near-band-edge optical transitions and study their line-shapes to distinguish the direct and indirect gaps in few-layer MoTe2. We observe that the applied strain redshifts the direct and indirect gaps at different rates and strongly affects the spectral widths of the optical transitions. Our observations help us understand what contributes to the broadening of the A exciton peak in ultrathin MoTe2 and how the direct-to-indirect gap crossover occurs with decreasing thickness.

Quantum spin Hall insulator BiXH (XH = OH, SH) monolayers with a large bulk band gap.

PubMed

Hu, Xing-Kai; Lyu, Ji-Kai; Zhang, Chang-Wen; Wang, Pei-Ji; Ji, Wei-Xiao; Li, Ping

2018-05-16

A large bulk band gap is critical for the application of two-dimensional topological insulators (TIs) in spintronic devices operating at room temperature. On the basis of first-principles calculations, we predict BiXH (X = OH, SH) monolayers as TIs with an extraordinarily large bulk gap of 820 meV for BiOH and 850 meV for BiSH, and propose a tight-binding model considering spin-orbit coupling to describe the electronic properties of BiXH. These large gaps are entirely due to the strong spin-orbit interaction related to the pxy orbitals of the Bi atoms of the honeycomb lattice. The orbital filtering mechanism can be used to understand the topological properties of BiXH. The XH groups simply remove one branch of orbitals (pz of Bi) and reduce the trivial 6-band lattice into a 4-band, which is topologically non-trivial. The topological characteristics of BiXH monolayers are confirmed by nonzero topological invariant Z2 and a single pair of gapless helical edge states in the bulk gap. Owing to these features, the BiXH monolayers of the large-gap TIs are an ideal platform to realize many exotic phenomena and fabricate new quantum devices working at room temperature.

Thermoreflectance characterization of beta-Ga2O3 thin-film nanostrips.

PubMed

Ho, Ching-Hwa; Tseng, Chiao-Yeh; Tien, Li-Chia

2010-08-02

Nanostructure of beta-Ga(2)O(3) is wide-band-gap material with white-light-emission function because of its abundance in gap states. In this study, the gap states and near-band-edge transitions in beta-Ga(2)O(3) nanostrips have been characterized using temperature-dependent thermoreflectance (TR) measurements in the temperature range between 30 and 320 K. Photoluminescence (PL) measurements were carried to identify the gap-state transitions in the beta-Ga(2)O(3) nanostrips. Experimental analysis of the TR spectra revealed that the direct gap (E(0)) of beta-Ga(2)O(3) is 4.656 eV at 300 K. There are a lot of gap-state and near-band-edge (GSNBE) transitions denoted as E(D3), E(W1), E(W2), E(W3), E(D2), EDBex, E(DB), E(D1), E(0), and E(0)' can be detected in the TR and PL spectra at 30 K. Transition origins for the GSNBE features in the beta-Ga(2)O(3) nanostrips are respectively evaluated. Temperature dependences of transition energies of the GSNBE transitions in the beta-Ga(2)O(3) nanostrips are analyzed. The probable band scheme for the GSNBE transitions in the beta-Ga(2)O(3) nanostrips is constructed.

Intrinsic energy localization through discrete gap breathers in one-dimensional diatomic granular crystals.

PubMed

Theocharis, G; Boechler, N; Kevrekidis, P G; Job, S; Porter, Mason A; Daraio, C

2010-11-01

We present a systematic study of the existence and stability of discrete breathers that are spatially localized in the bulk of a one-dimensional chain of compressed elastic beads that interact via Hertzian contact. The chain is diatomic, consisting of a periodic arrangement of heavy and light spherical particles. We examine two families of discrete gap breathers: (1) an unstable discrete gap breather that is centered on a heavy particle and characterized by a symmetric spatial energy profile and (2) a potentially stable discrete gap breather that is centered on a light particle and is characterized by an asymmetric spatial energy profile. We investigate their existence, structure, and stability throughout the band gap of the linear spectrum and classify them into four regimes: a regime near the lower optical band edge of the linear spectrum, a moderately discrete regime, a strongly discrete regime that lies deep within the band gap of the linearized version of the system, and a regime near the upper acoustic band edge. We contrast discrete breathers in anharmonic Fermi-Pasta-Ulam (FPU)-type diatomic chains with those in diatomic granular crystals, which have a tensionless interaction potential between adjacent particles, and note that the asymmetric nature of the tensionless interaction potential can lead to hybrid bulk-surface localized solutions.