Electronic structure and optical properties of metal doped tetraphenylporphyrins

NASA Astrophysics Data System (ADS)

Shah, Esha V.; Roy, Debesh R.

2018-05-01

A density functional scrutiny on the structure, electronic and optical properties of metal doped tetraphenylporphyrins MTPP (M=Fe, Co, Ni) is performed. The structural stability of the molecules is evaluated based on the electronic parameters like HOMO-LUMO gap (HLG), chemical hardness (η) and binding energy of the central metal atom to the molecular frame etc. The computed UltraViolet-Visible (UV-Vis) optical absorption spectra for all the compounds are also compared. The molecular structures reported are the lowest energy configurations. The entire calculations are carried out with a widely reliable functional, viz. B3LYP with a popular basis set which includes a scaler relativistic effect, viz. LANL2DZ.

Lithium halide monolayers: Structural, electronic and optical properties by first principles study

NASA Astrophysics Data System (ADS)

Safari, Mandana; Maskaneh, Pegah; Moghadam, Atousa Dashti; Jalilian, Jaafar

2016-09-01

Using first principle study, we investigate the structural, electronic and optical properties of lithium halide monolayers (LiF, LiCl, LiBr). In contrast to graphene and other graphene-like structures that form hexagonal rings in plane, these compounds can form and stabilize in cubic shape interestingly. The type of band structure in these insulators is identified as indirect type and ionic nature of their bonds are illustrated as well. The optical properties demonstrate extremely transparent feature for them as a result of wide band gap in the visible range; also their electron transitions are indicated for achieving a better vision on the absorption mechanism in these kinds of monolayers.

Correlation between structural and opto-electronic characteristics of crystalline Si microhole arrays for photonic light management

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

Sontheimer, Tobias, E-mail: tobias.sontheimer@helmholtz-berlin.de; Schnegg, Alexander; Lips, Klaus

2013-11-07

By employing electron paramagnetic resonance spectroscopy, transmission electron microscopy, and optical measurements, we systematically correlate the structural and optical properties with the deep-level defect characteristics of various tailored periodic Si microhole arrays, which are manufactured in an easily scalable and versatile process on nanoimprinted sol-gel coated glass. While tapered microhole arrays in a structured base layer are characterized by partly nanocrystalline features, poor electronic quality with a defect concentration of 10{sup 17} cm{sup −3} and a high optical sub-band gap absorption, planar polycrystalline Si layers perforated with periodic arrays of tapered microholes are composed of a compact crystalline structure and amore » defect concentration in the low 10{sup 16} cm{sup −3} regime. The low defect concentration is equivalent to the one in planar state-of-the-art solid phase crystallized Si films and correlates with a low optical sub-band gap absorption. By complementing the experimental characterization with 3-dimensional finite element simulations, we provide the basis for a computer-aided approach for the low-cost fabrication of novel high-quality structures on large areas featuring tailored opto-electronic properties.« less

Nanodiamond Landmarks for Subcellular Multimodal Optical and Electron Imaging

PubMed Central

Zurbuchen, Mark A.; Lake, Michael P.; Kohan, Sirus A.; Leung, Belinda; Bouchard, Louis-S.

2013-01-01

There is a growing need for biolabels that can be used in both optical and electron microscopies, are non-cytotoxic, and do not photobleach. Such biolabels could enable targeted nanoscale imaging of sub-cellular structures, and help to establish correlations between conjugation-delivered biomolecules and function. Here we demonstrate a sub-cellular multi-modal imaging methodology that enables localization of inert particulate probes, consisting of nanodiamonds having fluorescent nitrogen-vacancy centers. These are functionalized to target specific structures, and are observable by both optical and electron microscopies. Nanodiamonds targeted to the nuclear pore complex are rapidly localized in electron-microscopy diffraction mode to enable “zooming-in” to regions of interest for detailed structural investigations. Optical microscopies reveal nanodiamonds for in-vitro tracking or uptake-confirmation. The approach is general, works down to the single nanodiamond level, and can leverage the unique capabilities of nanodiamonds, such as biocompatibility, sensitive magnetometry, and gene and drug delivery. PMID:24036840

First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er)

NASA Astrophysics Data System (ADS)

Ma, Zhuang; Zheng, Jiayi; Wang, Song; Gao, Lihong

2018-01-01

It is an effective method to protect components from high power laser damage using high reflective materials. The rare earth tantalates RETaO4 with high dielectric constant suggests that they may have very high reflectivity, according to the relationship between dielectric constant and reflectivity. The crystal structures, electronic structures, and optical properties of RETaO4 (RE=Y, La, Sm, Eu, Dy, Er) have been studied by first-principle calculations. With the increasing atomic number of RE (i.e., the number of 4f electrons), a 4f electron shell moves from the bottom of conduction band to the forbidden gap and then to the valence band. The relationship between the electronic structures and optical properties is explored. The electron transitions among O 2p states, RE 4f states, and Ta 5d states have a key effect on optical properties such as dielectric function, absorption coefficient, and reflectivity. For the series of RETaO4, the appearance of the 4f electronic states will obviously promote the improvement of reflectivity. When the 4f states appear at the middle of the forbidden gap, the reflectivity reaches the maximum. The reflectivity of EuTaO4 at 1064 nm is up to 93.47%, indicating that it has potential applications in the antilaser radiation area.

Correction: Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities.

PubMed

Belosludov, Rodion V; Rhoda, Hannah M; Zhdanov, Ravil K; Belosludov, Vladimir R; Kawazoe, Yoshiyuki; Nemykin, Victor N

2017-08-02

Correction for 'Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities' by Rodion V. Belosludov et al., Phys. Chem. Chem. Phys., 2016, 18, 13503-13518.

Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study

NASA Astrophysics Data System (ADS)

Xiao, Lingping; Li, Xiaobin; Yang, Xue

2018-05-01

We report first-principles studies the structural, electronic, and optical properties of the Fe2SiO4 fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe2SiO4 fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.

Structural, morphological and optical properties of chromium oxide nanoparticles

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

Babukutty, Blessy; Parakkal, Fasalurahman; Nair, Swapna S., E-mail: swapna.s.nair@gmail.com

2015-06-24

Chromium oxide nanoparticles are synthesized by reduction route from chloride precursors with surfactant, trioctylphosphine oxide (TOPO). Structural and morphological characterization are analyzed using X-ray Diffraction (XRD) and Transmission Electron Microscopy (TEM). Transmission Electron micrographs show that the average grain size lies in the range 5nm to 10nm. Optical characterization has been done by UV-VIS spectrophotometer. Distinct optical absorptions of Cr{sup 3+} ions show hinting towards the presence of Cr{sub 2}O{sub 3}. Presence of oxygen is also confirmed from Electron Energy Loss Spectroscopy (EELS) studies.

Electronic structure and magneto-optical effects in CeSb

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

Liechtenstein, A.I.; Antropov, V.P.; Harmon, B.N.

1994-04-15

The electronic structure and magneto-optical spectra of CeSb have been calculated using the self-consistent local-density approximation with explicit on-site Coulomb parameters for the correlated [ital f] state of cerium. The essential electronic structure of cerium antimonide consists of one occupied [ital f] band, predominantly with orbital [ital m]=[minus]3 character and spin [sigma]=1 located 2 eV below the Fermi level and interacting with broad Sb [ital p] bands crossing [ital E][sub [ital F

Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

NASA Astrophysics Data System (ADS)

Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam

2017-09-01

Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.

Atomistic Tight-Binding Theory Applied to Structural and Optical Properties of Silicon Nanodisks

NASA Astrophysics Data System (ADS)

Sukkabot, Worasak

2018-05-01

The use of ultrathin crystalline silicon (c-Si) wafers in solar cells necessitates a highly effective light absorber to compensate for poor light absorption. One route to overcoming this problem is to use a periodic array of Si nanodisks on ultrathin c-Si. In the present manuscript, we numerically investigate the effects of the geometrical parameters of the Si nanodisks, including disk diameter (D) and length (L), on the structural and optical properties, using atomistic tight-binding theory. These computations confirm that the electronic structure and optical properties are sensitive to the structural parameters. As the disk diameter and length increase, the single-electron energies decrease, and the single-hole energies increase. These calculations also reveal that, because of the quantum confinement effect, the optical band gaps gradually decrease independently of the increasing disk diameter and length. The optical spectra can be tuned across the visible region by varying the disk diameter and length, which is a useful feature for optimizing light absorption in solar cell applications. As the disk diameter and length increased, the optical intensities also increased; however, the atomistic electron-hole interactions and ground electron-hole wave function overlap progressively decreased. The ground electron-hole wave function overlap, Stokes shift, and fine structure splitting decreased as the disk diameter and length were increased. Thus, Si nanodisks with a large diameter and length might be a suitable candidate source of entangled photons. The Si nanodisks in this study also show promise for applications to solar cells based on ultrathin c-Si wafers.

Effects of doping of calcium atom(s) on structural, electronic and optical properties of binary strontium chalcogenides - A theoretical investigation using DFT based FP-LAPW methodology

NASA Astrophysics Data System (ADS)

Bhattacharjee, Rahul; Chattopadhyaya, Surya

2017-09-01

The effects of doping of Ca atom(s) on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds have been investigated theoretically using DFT based FP-LAPW approach by modeling the rock-salt (B1) ternary alloys CaxSr1-xS, CaxSr1-xSe and CaxSr1-xTe at some specific concentrations 0 ≤ x ≤ 1 and studying their aforesaid properties. The exchange-correlation potentials for their structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) scheme. In addition, we have computed the electronic and optical properties with the traditional BLYP and PBE-GGA schemes for comparison. The atomic and orbital origin of different electronic states in the band structure of each of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.

Electronic Structures and Optical Properties of α-Al2O3Nanowires

NASA Astrophysics Data System (ADS)

Wang, Zhiqiang; Li, Chunlei; Liu, Lijia; Sham, Tsun-Kong

2013-04-01

The electronic structure and optical properties of α-Al2O3 nanowires (NWs) have been investigated using X-ray absorption near-edge structures (XANES) and X-ray excited optical luminescence (XEOL). The XANES were recorded in total electron yield (TEY) and total fluorescence yield (TFY) across the K- and L3,2-edges of aluminium and the K-edge of oxygen. The results indicate that the NWs are of a core/shell structure with a single-crystalline core and an amorphous shell. The XEOL spectra of the NWs show an intense peak at 404 nm, which comes from the F centre located in the amorphous shell of the NWs. The implication of these findings and the sensitivity of XEOL for defect detection are discussed.

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

Optical gating and streaking of free electrons with sub-optical cycle precision

PubMed Central

Kozák, M.; McNeur, J.; Leedle, K. J.; Deng, H.; Schönenberger, N.; Ruehl, A.; Hartl, I.; Harris, J. S.; Byer, R. L.; Hommelhoff, P.

2017-01-01

The temporal resolution of ultrafast electron diffraction and microscopy experiments is currently limited by the available experimental techniques for the generation and characterization of electron bunches with single femtosecond or attosecond durations. Here, we present proof of principle experiments of an optical gating concept for free electrons via direct time-domain visualization of the sub-optical cycle energy and transverse momentum structure imprinted on the electron beam. We demonstrate a temporal resolution of 1.2±0.3 fs. The scheme is based on the synchronous interaction between electrons and the near-field mode of a dielectric nano-grating excited by a femtosecond laser pulse with an optical period duration of 6.5 fs. The sub-optical cycle resolution demonstrated here is promising for use in laser-driven streak cameras for attosecond temporal characterization of bunched particle beams as well as time-resolved experiments with free-electron beams. PMID:28120930

THz emission of donor and acceptor doped GaAs/AlGaAs quantum well structures with inserted thin AlAs monolayer

NASA Astrophysics Data System (ADS)

van Dommelen, Paphavee; Daengngam, Chalongrat; Kalasuwan, Pruet

2018-04-01

In this paper, we explore THz range optical intersubband transition energies in a donor doped quantum well of a GaAs/AlGaAs system as a function of the insertion position of an AlAs monolayer in the GaAs quantum well. In simulated models, the optical transition energies between electron subband levels 1 and 2 were higher in the doped structure than in the undoped structure. This may be because the envelope wave function of the second electron subband strongly overlapped the envelope wave function of the first electron subband and influenced the optical intersubband transition between the two levels in the THz range. At different levels of bias voltage at the Schottky barrier on the donor doped structure, the electric field in the growth direction of the structure linearly increased the further away the AlAs monolayer was placed from the reference position. We also simulated the optical transition energies between acceptor energy levels of the acceptor doped structure as a function of the insertion position of the AlAs monolayer. The acceptor doped structure induced THz range emission whereas the undoped structure induced mid-IR emission.

A comparative density functional theory study of electronic structure and optical properties of γ-aminobutyric acid and its cocrystals with oxalic and benzoic acid

NASA Astrophysics Data System (ADS)

da Silva Filho, J. G.; Freire, V. N.; Caetano, E. W. S.; Ladeira, L. O.; Fulco, U. L.; Albuquerque, E. L.

2013-11-01

In this letter, we study the electronic structure and optical properties of the active medicinal component γ-aminobutyric acid (GABA) and its cocrystals with oxalic (OXA) and benzoic (BZA) acid by means of the density functional theory formalism. It is shown that the cocrystallization strongly weakens the zwitterionic character of the GABA molecule leading to striking differences among the electronic band structures and optical absorption spectra of the GABA crystal and GABA:OXA, GABA:BZA cocrystals, originating from distinct sets of hydrogen bonds. Calculated band widths and Δ-sol band gap estimates indicate that both GABA and GABA:OXA, GABA:BZA cocrystals are indirect gap insulators.

Fabrication method of two-photon luminescent organic nano-architectures using electron-beam irradiation

NASA Astrophysics Data System (ADS)

Kamura, Yoshio; Imura, Kohei

2018-06-01

Optical recording on organic thin films with a high spatial resolution is promising for high-density optical memories, optical computing, and security systems. The spatial resolution of the optical recording is limited by the diffraction of light. Electrons can be focused to a nanometer-sized spot, providing the potential for achieving better resolution. In conventional electron-beam lithography, however, optical tuning of the fabricated structures is limited mostly to metals and semiconductors rather than organic materials. In this article, we report a fabrication method of luminescent organic architectures using a focused electron beam. We optimized the fabrication conditions of the electron beam to generate chemical species showing visible photoluminescence via two-photon near-infrared excitations. We utilized this fabrication method to draw nanoscale optical architectures on a polystyrene thin film.

Au10(SG)10: A Chiral Gold Catenane Nanocluster with Zero Confined Electrons. Optical Properties and First-Principles Theoretical Analysis.

PubMed

Bertorelle, Franck; Russier-Antoine, Isabelle; Calin, Nathalie; Comby-Zerbino, Clothilde; Bensalah-Ledoux, Amina; Guy, Stephan; Dugourd, Philippe; Brevet, Pierre-François; Sanader, Željka; Krstić, Marjan; Bonačić-Koutecký, Vlasta; Antoine, Rodolphe

2017-05-04

We report facile synthesis of the Au 10 (SG) 10 nanoclusters, where SG stands for glutathione, found to be promising as a new class of radiosensitizers for cancer radiotherapy. The homoleptic catenane structure with two Au 5 SG 5 interconnected rings, among different isomer structures, gives the best agreement between theoretical and experimental optical spectra and XRD patterns. This catenane structure exhibits a centrosymmetry-broken structure, resulting in enhanced second harmonic response and new characteristic circular dichroism signals in the spectral region of 250-400 nm. This is the first determination of the nonlinear optical properties of a ligated cluster with an equal Au-to-ligand ratio, thus without a metallic core and therefore zero confined electrons. Insight into the nonlinear and chiroptical efficiencies arising from interplay between structural and electronic properties is provided by the TD-DFT approach.

Science 101: How Does an Electron Microscope Work?

ERIC Educational Resources Information Center

Robertson, Bill

2013-01-01

Contrary to popular opinion, electron microscopes are not used to look at electrons. They are used to look for structure in things that are too small to observe with an optical microscope, or to obtain images that are magnified much more than is obtainable with an optical microscope. To understand how electron microscopes work, it will help to go…

Terahertz-driven linear electron acceleration

PubMed Central

Nanni, Emilio A.; Huang, Wenqian R.; Hong, Kyung-Han; Ravi, Koustuban; Fallahi, Arya; Moriena, Gustavo; Dwayne Miller, R. J.; Kärtner, Franz X.

2015-01-01

The cost, size and availability of electron accelerators are dominated by the achievable accelerating gradient. Conventional high-brightness radio-frequency accelerating structures operate with 30–50 MeV m−1 gradients. Electron accelerators driven with optical or infrared sources have demonstrated accelerating gradients orders of magnitude above that achievable with conventional radio-frequency structures. However, laser-driven wakefield accelerators require intense femtosecond sources and direct laser-driven accelerators suffer from low bunch charge, sub-micron tolerances and sub-femtosecond timing requirements due to the short wavelength of operation. Here we demonstrate linear acceleration of electrons with keV energy gain using optically generated terahertz pulses. Terahertz-driven accelerating structures enable high-gradient electron/proton accelerators with simple accelerating structures, high repetition rates and significant charge per bunch. These ultra-compact terahertz accelerators with extremely short electron bunches hold great potential to have a transformative impact for free electron lasers, linear colliders, ultrafast electron diffraction, X-ray science and medical therapy with X-rays and electron beams. PMID:26439410

Terahertz-driven linear electron acceleration

DOE PAGES

Nanni, Emilio A.; Huang, Wenqian R.; Hong, Kyung-Han; ...

2015-10-06

The cost, size and availability of electron accelerators are dominated by the achievable accelerating gradient. Conventional high-brightness radio-frequency accelerating structures operate with 30–50 MeVm -1 gradients. Electron accelerators driven with optical or infrared sources have demonstrated accelerating gradients orders of magnitude above that achievable with conventional radio-frequency structures. However, laser-driven wakefield accelerators require intense femtosecond sources and direct laser-driven accelerators suffer from low bunch charge, sub-micron tolerances and sub-femtosecond timing requirements due to the short wavelength of operation. Here we demonstrate linear acceleration of electrons with keV energy gain using optically generated terahertz pulses. Terahertz-driven accelerating structures enable high-gradient electron/protonmore » accelerators with simple accelerating structures, high repetition rates and significant charge per bunch. As a result, these ultra-compact terahertz accelerators with extremely short electron bunches hold great potential to have a transformative impact for free electron lasers, linear colliders, ultrafast electron diffraction, X-ray science and medical therapy with X-rays and electron beams.« less

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

NASA Astrophysics Data System (ADS)

Johansson, Malin B.; Baldissera, Gustavo; Valyukh, Iryna; Persson, Clas; Arwin, Hans; Niklasson, Gunnar A.; Österlund, Lars

2013-05-01

The optical and electronic properties of nanocrystalline WO3 thin films prepared by reactive dc magnetron sputtering at different total pressures (Ptot) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low Ptot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies Eg ≈ 3.1 eV, which increase with increasing Ptot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO3, and monoclinic γ- and ε-WO3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO3 and γ-WO3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that Eg in ε-WO3 is higher than in the δ-WO3 and γ-WO3 phases, which provides an explanation for the Ptot dependence of the optical data.

Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.

PubMed

Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald

2016-02-01

A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.

Bulk and surface electronic structures of MgO

NASA Astrophysics Data System (ADS)

Schönberger, U.; Aryasetiawan, F.

1995-09-01

The bulk electronic structure of MgO is calculated from first principles including correlation effects within the GW approximation. The band gap, the position of the 2s O band, and the valence band width are in good agreement with experiment. From the quasiparticle band structure, optical transitions corresponding to the main optical absorption peaks are identified. The energy-loss spectrum is also calculated and compared with experiment. The surface electronic structure of MgO(100) is calculated self-consistently within the local-density approximation. It is found that states observed in a recent photoemission experiment outside the bulk allowed states are close to surface states.

Optical Properties of Multilayer CdSe/POLYMER Structures

NASA Astrophysics Data System (ADS)

Red'Ko, V. P.; Voitenkov, A. I.; Kovalenko, O. E.

The effects of preparation condition, concentration and size of particles upon optical and photoelectrical characteristics of multilayer structures CdSe/polyethylene terephthalate obtained by electron-beam evaporation were investigated.

Time-domain separation of optical properties from structural transitions in resonantly bonded materials.

PubMed

Waldecker, Lutz; Miller, Timothy A; Rudé, Miquel; Bertoni, Roman; Osmond, Johann; Pruneri, Valerio; Simpson, Robert E; Ernstorfer, Ralph; Wall, Simon

2015-10-01

The extreme electro-optical contrast between crystalline and amorphous states in phase-change materials is routinely exploited in optical data storage and future applications include universal memories, flexible displays, reconfigurable optical circuits, and logic devices. Optical contrast is believed to arise owing to a change in crystallinity. Here we show that the connection between optical properties and structure can be broken. Using a combination of single-shot femtosecond electron diffraction and optical spectroscopy, we simultaneously follow the lattice dynamics and dielectric function in the phase-change material Ge2Sb2Te5 during an irreversible state transformation. The dielectric function changes by 30% within 100 fs owing to a rapid depletion of electrons from resonantly bonded states. This occurs without perturbing the crystallinity of the lattice, which heats with a 2-ps time constant. The optical changes are an order of magnitude larger than those achievable with silicon and present new routes to manipulate light on an ultrafast timescale without structural changes.

Investigation of the electronic, magnetic and optical properties of {\\sf Co}_{\\sf 2}{\\sf CrZ} (Z = Si, Ge) under pressure—a density functional theory study

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2014-01-01

The structural, electronic, magnetic and optical properties of Co-based Heusler compounds, Co2CrZ (Z = Si, Ge), are studied using first-principle density functional theory. The calculations are performed within the generalized gradient approximation. Our calculated structural parameters at 0 GPa agree well with previous available results. The calculated magnetic moment agrees well with the Slater-Pauling (SP) rule. We have studied the effect of pressure on the electronic and magnetic properties of Co2CrSi and Co2CrGe. With an increase in applied pressure, a decrease in cell volume is observed. Under application of external pressure, the valence band and conduction band are shifted downward which leads to a modification of electronic structure. There exists an indirect band gap along Γ-X for both the alloys. Co2CrSi and Co2CrGe retain 100% spin polarization up to 60 and 50 GPa, respectively. The local magnetic moments of the Co and Si (Ge) atoms increase with an increase in pressure whereas the local magnetic moment of the Cr atom decreases. In addition, the optical properties such as dielectric function, absorption spectra, optical conductivity and energy loss function of these alloys have also been investigated. To our knowledge this is the first theoretical prediction of the pressure dependence of the structural, electronic, magnetic and optical properties of Co2CrSi and Co2CrGe.

Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

NASA Astrophysics Data System (ADS)

Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

2018-05-01

First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

Anisotropic high-harmonic generation in bulk crystals

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

You, Yong Sing; Reis, David A.; Ghimire, Shambhu

2016-11-21

The microscopic valence electron density determines the optical, electronic, structural and thermal properties of materials. However, current techniques for measuring this electron charge density are limited: for example, scanning tunnelling microscopy is confined to investigations at the surface, and electron diffraction requires very thin samples to avoid multiple scattering. Therefore, an optical method is desirable for measuring the valence charge density of bulk materials. Since the discovery of high-harmonic generation (HHG) in solids, there has been growing interest in using HHG to probe the electronic structure of solids. Here, using single-crystal MgO, we demonstrate that high-harmonic generation in solids ismore » sensitive to interatomic bonding. We find that harmonic efficiency is enhanced (diminished) for semi-classical electron trajectories that connect (avoid) neighbouring atomic sites in the crystal. Finally, these results indicate the possibility of using materials’ own electrons for retrieving the interatomic potential and thus the valence electron density, and perhaps even wavefunctions, in an all-optical setting.« less

Ultrafast optical pulse convertor caused by oscillations of the energy level structure in the conjugated polymer poly(p-phenylenevinylene).

PubMed

Zhang, Yusong; Chen, Weikang; Lin, Zhe; Li, Sheng; George, Thomas F

2017-08-21

For a conjugated polymer irradiated by two optical pulses, the whole process of excitation, involving lattice oscillations, oscillations of the energy level structure, and evolution of the electron cloud, is investigated. Localization of the electron cloud appears in the first 100 fs of irradiation, which in turn induces vibrations of lattice of the polymer chain as well as oscillations of the band gap. These oscillations filter the absorption of the external optical field inversely and convert the original optical field to an ultrafast light field whose intensity varies with a certain period. Based on the mechanism, oscillations of the energy level structure, induced by the external excitation, can be designed as an ultrafast response optical convertor that is able to change the external optical pulse into a new effective light field with a certain oscillation period. This helps provide new insight into designing nanostructures for polymeric optoelectronics.

The Electronic Structure and Optical Properties of Anatase TiO₂ with Rare Earth Metal Dopants from First-Principles Calculations.

PubMed

Xie, Kefeng; Jia, Qiangqiang; Wang, Yizhe; Zhang, Wenxue; Xu, Jingcheng

2018-01-24

The electronic and optical properties of the rare earth metal atom-doped anatase TiO₂ have been investigated systematically via density functional theory calculations. The results show that TiO₂ doped by Ce or Pr is the optimal choice because of its small band gap and strong optical absorption. Rare earth metal atom doping induces several impurity states that tune the location of valence and conduction bands and an obvious lattice distortion that should reduce the probability of electron-hole recombination. This effect of band change originates from the 4 f electrons of the rare earth metal atoms, which leads to an improved visible light absorption. This finding indicates that the electronic structure of anatase TiO₂ is tuned by the introduction of impurity atoms.

Core–shell interaction and its impact on the optical absorption of pure and doped core-shell CdSe/ZnSe nanoclusters

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

Wang, Xinqin; Cui, Yingqi; Zeng, Qun

The structural, electronic, and optical properties of core-shell nanoclusters, (CdSe){sub x}@(CdSe){sub y} and their Zn-substituted complexes of x = 2–4 and y = 16–28, were studied with density functional theory calculations. The substitution was applied in the cores, the shells, and/or the whole clusters. All these clusters are characterized by their core-shell structures in which the core-shell interaction was found different from those in core or in shell, as reflected by their bondlengths, volumes, and binding energies. Moreover, the core and shell combine together to compose a new cluster with electronic and optical properties different from those of separated individuals,more » as reflected by their HOMO-LUMO gaps and optical absorptions. With the substitution of Cd by Zn, the structural, electronic, and optical properties of clusters change regularly. The binding energy increases with Zn content, attributed to the strong Zn–Se bonding. For the same core/shell, the structure with a CdSe shell/core has a narrower gap than that with a ZnSe shell/core. The optical absorption spectra also change accordingly with Zn substitution. The peaks blueshift with increasing Zn concentration, accompanying with shape variations in case large number of Cd atoms are substituted. Our calculations reveal the core-shell interaction and its influence on the electronic and optical properties of the core-shell clusters, suggesting a composition–structure–property relationship for the design of core-shell CdSe and ZnSe nanoclusters.« less

Boron difluoride dibenzoylmethane derivatives: Electronic structure and luminescence

NASA Astrophysics Data System (ADS)

Tikhonov, Sergey A.; Vovna, Vitaliy I.; Osmushko, Ivan S.; Fedorenko, Elena V.; Mirochnik, Anatoliy G.

2018-01-01

Electronic structure and optical properties of boron difluoride dibenzoylmethanate and four of its derivatives have been studied by X-ray photoelectron spectroscopy, absorption and luminescence spectroscopy and quantum chemistry (DFT, TDDFT). The relative quantum luminescence yields have been revealed to correlate with charge transfers of HOMO-LUMO transitions, energy barriers of aromatic substituents rotation and the lifetime of excited states in the investigated complexes. The bathochromic shift of intensive bands in the optical spectra has been observed to occur when the functional groups are introduced into p-positions of phenyl cycles due to destabilizing HOMO levels. Calculated energy intervals between electronic levels correlate well with XPS spectra structure of valence and core electrons.

Electronic structure and optical property of boron doped semiconducting graphene nanoribbons

NASA Astrophysics Data System (ADS)

Chen, Aqing; Shao, Qingyi; Wang, Li; Deng, Feng

2011-08-01

We present a system study on the electronic structure and optical property of boron doped semiconducting graphene nanoribbons using the density functional theory. Energy band structure, density of states, deformation density, Mulliken popular and optical spectra are considered to show the special electronic structure of boron doped semiconducting graphene nanoribbons. The C-B bond form is discussed in detail. From our analysis it is concluded that the Fermi energy of boron doped semiconducting graphene nanoribbons gets lower than that of intrinsic semiconducting graphene nanoribbons. Our results also show that the boron doped semiconducting graphene nanoribbons behave as p-type semiconducting and that the absorption coefficient of boron doped armchair graphene nanoribbons is generally enhanced between 2.0 eV and 3.3 eV. Therefore, our results have a great significance in developing nano-material for fabricating the nano-photovoltaic devices.

First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

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

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time.more » Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.« less

Stephan Lany | NREL

Science.gov Websites

scientist with a background in electronic structure calculations for semiconducting materials. He joined Program. Research Interests His research interests include prediction of band-structure, optical , electrical, and transport properties from electronic structure theory; photovoltaic and thermoelectric

Electronic energy loss spectra from mono-layer to few layers of phosphorene

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

Mohan, Brij, E-mail: brijmohanhpu@yahoo.com; Thakur, Rajesh; Ahluwalia, P. K.

2016-05-23

Using first principles calculations, electronic and optical properties of few-layers phosphorene has been investigated. Electronic band structure show a moderate band gap of 0.9 eV in monolayer phosphorene which decreases with increasing number of layers. Optical properties of few-layers of phosphorene in infrared and visible region shows tunability with number of layers. Electron energy loss function has been plotted and huge red shift in plasmonic behaviours is found. These tunable electronic and optical properties of few-layers of phosphorene can be useful for the applications of optoelectronic devices.

Optically detected cyclotron resonance investigations on 4H and 6H SiC: Band-structure and transport properties

NASA Astrophysics Data System (ADS)

Meyer, B. K.; Hofmann, D. M.; Volm, D.; Chen, W. M.; Son, N. T.; Janzén, E.

2000-02-01

We present experimental data on the band-structure and high-mobility transport properties of 6H and 4H-SiC epitaxial films based on optically detected cyclotron resonance investigations. From the orientational dependence of the electron effective mass in 6H-SiC we obtain direct evidence for the camels back nature of the conduction band between the M and L points. The broadening of the resonance signal in 4H-SiC as a function of temperature is used to extract information on electron mobilities and to conclude on the role of the different scattering mechanisms. Under high microwave powers an enhancement of the electron effective mass is found which is explained by a coupling of the electrons with longitudinal optical phonons.

Magneto-optical response of InAs lens-shaped self-assembled quantum dots

NASA Technical Reports Server (NTRS)

Klimeck, G.; Oyafuso, F.; Lee, S.; Allmen, P. von

2003-01-01

In this work, we demonstrate a realistic modeling of the electronic structure for InAs self-assembled quantum dots and investigate the magneto-optical response, i.e., Zeeman splitting and transition rates between electron and hole levels.

Structure, Electronic Properties, and Electrochemical Behavior of a Boron-Doped Diamond/Quartz Optically Transparent Electrode.

PubMed

Wächter, Naihara; Munson, Catherine; Jarošová, Romana; Berkun, Isil; Hogan, Timothy; Rocha-Filho, Romeu C; Swain, Greg M

2016-10-26

The morphology, microstructure, chemistry, electronic properties, and electrochemical behavior of a boron-doped nanocrystalline diamond (BDD) thin film grown on quartz were evaluated. Diamond optically transparent electrodes (OTEs) are useful for transmission spectroelectrochemical measurements, offering excellent stability during anodic and cathodic polarization and exposure to a variety of chemical environments. We report on the characterization of a BDD OTE by atomic force microscopy, optical spectroscopy, Raman spectroscopic mapping, alternating-current Hall effect measurements, X-ray photoelectron spectroscopy, and electrochemical methods. The results reported herein provide the first comprehensive study of the relationship between the physical and chemical structure and electronic properties of a diamond OTE and the electrode's electrochemical activity.

Electronic structure and optical properties of triangular GaAs/AlGaAs quantum dots: Exciton and impurity states

NASA Astrophysics Data System (ADS)

Tiutiunnyk, A.; Akimov, V.; Tulupenko, V.; Mora-Ramos, M. E.; Kasapoglu, E.; Ungan, F.; Sökmen, I.; Morales, A. L.; Duque, C. A.

2016-03-01

Electronic structure and optical properties in equilateral triangular GaAs/Al0.3Ga0.7As quantum dots are studied extensively. The effects of donor and acceptor impurity atoms positioned in the orthocenter of the triangle, as well as of the external DC electric field are taken into account. Binding energies of the impurity, exciton energies, interband photoluminescence peak positions as well as linear and non-linear optical properties in THz range caused by transitions between excitonic states are calculated and discussed.

Structure-Dependent Optical Properties of Self-Organized Bi2Se3 Nanostructures: From Nanocrystals to Nanoflakes.

PubMed

Yang, Shang-Dong; Yang, Liao; Zheng, Yu-Xiang; Zhou, Wen-Jie; Gao, Meng-Yu; Wang, Song-You; Zhang, Rong-Jun; Chen, Liang-Yao

2017-08-30

Bismuth selenide (Bi 2 Se 3 ), with a wide bulk band gap and single massless Dirac cone at the surface, is a promising three-dimensional topological insulator. Bi 2 Se 3 possesses gapless surface states and an insulator-like bulk band gap as a new type of quantum matter. Different Bi 2 Se 3 nanostructures were prepared using electron beam evaporation with high production efficiency. Structural investigations by energy-dispersive X-ray analysis, scanning electron microscopy, and X-ray diffraction revealed the sample stoichiometries and the structural transition mechanism from nanocrystals to nanoflakes. The optical properties systematically probed and analyzed by spectroscopic ellipsometry showed strong dependence on the nanostructures and were also predicted to have structure-modifiable technological prospects. The optical parameters, plasma frequencies, scattering rates of the free electrons, and optical band gaps were related to the topological properties of the Bi 2 Se 3 nanostructures via light-matter interactions, offering new opportunities and approaches for studies on topological insulators and spintronics. The high-quality Bi 2 Se 3 nanostructures provide advantages in exploring novel physics and exploiting prospective applications.

Rationalizing the photophysical properties of BODIPY laser dyes via aromaticity and electron-donor-based structural perturbations

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

Waddell, Paul G.; Liu, Xiaogang; Zhao, Teng

2015-05-01

The absorption and fluorescence properties of six boron dipyrromethene (BODIPY) laser dyes with simple non-aromatic substituents are rationalized by relating them to observable structural perturbations within the molecules of the dyes. An empirical relationship involving the structure and the optical properties is derived using a combination of single-crystal X-ray diffraction data, quantum chemical calculations and electronic constants: i.e. the tendency of the pyrrole bond lengths towards aromaticity and the UV-vis absorption and fluorescence wavelengths correlating with the electron-donor properties of the substituents. The effect of molecular conformation on the solid-state optical properties of the dyes is also discussed. The findingsmore » in this study also demonstrate the usefulness and limitations of using crystal structure data to develop structure-property relationships in this class of optical materials, contributing to the growing effort to design optoelectronic materials with tunable properties via molecular engineering.« less

Nonlinear Optical Properties of High-Temperature Organic Structures

NASA Astrophysics Data System (ADS)

Shi, Rui-Fang

In this thesis, we report the discovery of a new class of electro-optic organic structures, 1,8-naphthoylene -benzimidazoles, developed with computer aided molecular design combined with actual syntheses. These structures are similar to polyimide repeat units and possess high thermal, chemical and photo stabilities. Thermal analysis shows that the new class retains its linear and nonlinear optical properties well above 300^circ C in both pure forms and guest/host polyimide systems. Importantly, side group substitutions not only increase the second-order optical responses but also enhance the thermal stability. The origin of the relatively large second order optical responses of the new class is revealed by quantum many-electron calculations that explicitly take electron -electron correlations into consideration. Contour diagrams indicate that electrons are decreased on the benzimidazole -donor-substituted side and increased on the naphthoylene side upon virtual excitations, illustrating the fact that the naphthoylene group acts both as an electron acceptor and a pi-bridge that provides the necessary electron delocalization. Results for most structures show that the most dominant virtual excitation process to beta_{ijk}(-omega _3;omega_1,omega_2) involves the ground (S_0) and first excited (S_1) pi -electronic states. Importantly, increasing the electron donor strength increase the electric dipole moments and transition moments, therefore second order optical responses are enhanced. Interestingly, it is found that the position of a donor group in the new class has a significant effect on second order optical responses. DC-induced second harmonic generation (DCSHG) dispersion measurements characterize the nonlinear optical properties of the new class, using both nanosecond and picosecond tunable laser sources ranging from 1400 to 2148 nm in wavelength. Comparison between theory and experiment demonstrates that there is good agreement between them over a wide nonresonant photon energy region, illustrating the great success of our understanding of the nonlinear optical responses even in these relatively complicated organic structures. In addition, it is found that these chromophores have large beta_{ijk }: for SY177 in solution with 1,4-dioxane, mu_{x}beta_ {x}(-2omega;omega,omega) + < gamma(-2omega;omega,omega,0) > 5kT = 418 times 10 ^{-48} esu and beta _{x}(-2omega;omega,omega ) 92 times 10^ {-30} esu at hbaromega = 0.65 eV. For SY215 in solution with CH _2Cl_2, mu_ {x}beta_{x}(-2omega; omega,omega) + < gamma( -2omega;omega,omega,0) > 5kT = 1468 times 10^{-48} esu and beta_{x}(-2omega; omega,omega) = 268 times 10^{-30} esu at hbaromega = 0.65 eV. The discovery and characterization of the new high temperature class represents a critical step in the development of new materials that are suitable for practical device applications. Work is underway to optimize these structures and incorporate them into waveguide devices.

Systematic investigation of structural, electronic, optical and thermal properties of ternary MoAlB; an ab initio approach

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-02-01

Structural, electronic, optical and thermal properties of molybdenum aluminum boride (MoAlB) have been analyzed systematically using the full potential linearized augmented plane wave method based on density functional theory at ambient condition as well as high pressure and high temperature. Density of states and band structure calculation reflect the metallic character of MoAlB. In addition to this, the electron charge density calculation reveals the strong covalent bonding, in between ‘B’ atoms as well as ‘Mo’ and ‘B’ atoms. Optical parameters exhibit anisotropic nature and MoAlB become transparent in ultraviolet region for the radiation of energy above 25 eV. The thermal properties were investigated by using the quasi-harmonic Debye model at high temperature and high pressure.

Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8

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

Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.

2012-11-26

A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the α, β, and γ phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd–Scuseria–Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U3O8 and the high temperature, metallic P¯62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the α and β phases, but neither approach doesmore » particularly well for the high pressure γ phase.« less

Electronic and optical properties of GaN under pressure: DFT calculations

NASA Astrophysics Data System (ADS)

Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

2017-12-01

Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

Interplay of Cu and oxygen vacancy in optical transitions and screening of excitons in ZnO:Cu films

NASA Astrophysics Data System (ADS)

Darma, Yudi; Seng Herng, Tun; Marlina, Resti; Fauziah, Resti; Ding, Jun; Rusydi, Andrivo

2014-02-01

We study room temperature optics and electronic structures of ZnO:Cu films as a function of Cu concentration using a combination of spectroscopic ellipsometry, photoluminescence, and ultraviolet-visible absorption spectroscopy. Mid-gap optical states, interband transitions, and excitons are observed and distinguishable. We argue that the mid-gap states are originated from interactions of Cu and oxygen vacancy (Vo). They are located below conduction band (Zn4s) and above valence band (O2p) promoting strong green emission and narrowing optical band gap. Excitonic states are screened and its intensities decrease upon Cu doping. Our results show the importance of Cu and Vo driving the electronic structures and optical transitions in ZnO:Cu films.

Tunnel optical radiation in In{sub x}Ga{sub 1−x}N

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

Alexandrov, Dimiter; Skerget, Shawn

2014-02-21

An investigation of tunnel optical radiation in epitaxial layers of n-type In{sub x}Ga{sub 1−x}N grown on p-type GaN by novel plasma based migration enhanced epitaxy is presented. Experimental results of electro-luminescence spectra for In{sub x}Ga{sub 1−x}N/p−GaN hetero-junctions were obtained and they show two well expressed optical bands - one in range 500-540 nm and other in range 550-610 nm. An interesting detail is that each band begins and ends by sharp drops of the radiation, which nearly approach zero. A theoretical investigation of the unusual behavior of these spectra was done using LCAO electron band structure calculations. The optical rangesmore » of these bands show that the radiation occurs in the In{sub x}Ga{sub 1−x}N region. In fact, substitutions of In atoms in Ga sites creates defects in the structure of In{sub x}Ga{sub 1−x}N and the corresponding LCAO matrix elements are found on this basis. The LCAO electron band structures are calculated considering the interactions between nearest-neighbor orbitals. Electron energy pockets are found in both the conduction and the valence bands at the Γ point of the electron band structures. Also it is found that these pockets are separated by distances, for which there is overlapping between the electron wave functions describing localized states belonging to the pockets, and as a result tunnel optical radiation can take place. This type of electron transition - between such a pocket in the conduction band and a pocket in the valence band - occurs in In{sub x}Ga{sub 1−x}N, causing the above described optical bands. This conclusion concurs with the fact that the shapes of these bands change with change of the applied voltage.« less

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

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

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2016-07-07

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization.more » The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.« less

Optical and structural properties of cobalt-permalloy slanted columnar heterostructure thin films

NASA Astrophysics Data System (ADS)

Sekora, Derek; Briley, Chad; Schubert, Mathias; Schubert, Eva

2017-11-01

Optical and structural properties of sequential Co-column-NiFe-column slanted columnar heterostructure thin films with an Al2O3 passivation coating are reported. Electron-beam evaporated glancing angle deposition is utilized to deposit the sequential multiple-material slanted columnar heterostructure thin films. Mueller matrix generalized spectroscopic ellipsometry data is analyzed with a best-match model approach employing the anisotropic Bruggeman effective medium approximation formalism to determine bulk-like and anisotropic optical and structural properties of the individual Co and NiFe slanted columnar material sub-layers. Scanning electron microscopy is applied to image the Co-NiFe sequential growth properties and to verify the results of the ellipsometric analysis. Comparisons to single-material slanted columnar thin films and optically bulk solid thin films are presented and discussed. We find that the optical and structural properties of each material sub-layer of the sequential slanted columnar heterostructure film are distinct from each other and resemble those of their respective single-material counterparts.

Luminescence studies of HgCdTe- and InAsSb-based quantum-well structures

NASA Astrophysics Data System (ADS)

Izhnin, I. I.; Izhnin, A. I.; Fitsych, O. I.; Voitsekhovskii, A. V.; Gorn, D. I.; Semakova, A. A.; Bazhenov, N. L.; Mynbaev, K. D.; Zegrya, G. G.

2018-04-01

Results of photoluminescence studies of single-quantum-well HgCdTe-based structures and electroluminescence studies of multiple-quantum-well InAsSb-based structures are reported. HgCdTe structures were grown with molecular beam epitaxy on GaAs substrates. InAsSb-based structures were grown with metal-organic chemical vapor deposition on InAs substrates. The common feature of luminescence spectra of all the structures was the presence of peaks with the energy much larger than that of calculated optical transitions between the first quantization levels for electrons and heavy holes. Possibility of observation of optical transitions between the quantization levels of electrons and first and/or second heavy and light hole levels is discussed in the paper in relation to the specifics of the electronic structure of the materials under consideration.

GaAs monolayer: Excellent SHG responses and semi metallic to metallic transition modulated by vacancy effect

NASA Astrophysics Data System (ADS)

Rozahun, Ilmira; Bahti, Tohtiaji; He, Guijie; Ghupur, Yasenjan; Ablat, Abduleziz; Mamat, Mamatrishat

2018-05-01

Monolayer materials are considered as a promising candidate for novel applications due to their attractive magnetic, electronic and optical properties. Investigation on nonlinear optical (NLO) properties and effect of vacancy on monolayer materials are vital to property modulations of monolayers and extending their applications. In this work, with the aid of first-principles calculations, the crystal structure, electronic, magnetic, and optical properties of GaAs monolayers with the vacancy were investigated. The result shows gallium arsenic (GaAs) monolayer produces a strong second harmonic generation (SHG) response. Meanwhile, the vacancy strongly affects structural, electronic, magnetic and optical properties of GaAs monolayers. Furthermore, arsenic vacancy (VAs) brings semi metallic to metallic transition, while gallium vacancy (VGa) causes nonmagnetic to magnetic conversion. Our result reveals that GaAs monolayer possesses application potentials in Nano-amplifying modulator and Nano-optoelectronic devices, and may provide useful guidance in designing new generation of Nano-electronic devices.

Reconfiguring crystal and electronic structures of MoS 2 by substitutional doping

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

Suh, Joonki; Tan, Teck Leong; Zhao, Weijie

Doping of traditional semiconductors has enabled technological applications in modern electronics by tailoring their chemical, optical and electronic properties. However, substitutional doping in two-dimensional semiconductors is at a comparatively early stage, and the resultant effects are less explored. In this work, we report unusual effects of degenerate doping with Nb on structural, electronic and optical characteristics of MoS 2 crystals. The doping readily induces a structural transformation from naturally occurring 2H stacking to 3R stacking. Electronically, a strong interaction of the Nb impurity states with the host valence bands drastically and nonlinearly modifies the electronic band structure with the valencemore » band maximum of multilayer MoS 2 at the Γ point pushed upward by hybridization with the Nb states. Finally, when thinned down to monolayers, in stark contrast, such significant nonlinear effect vanishes, instead resulting in strong and broadband photoluminescence via the formation of exciton complexes tightly bound to neutral acceptors.« less

Reconfiguring crystal and electronic structures of MoS 2 by substitutional doping

DOE PAGES

Suh, Joonki; Tan, Teck Leong; Zhao, Weijie; ...

2018-01-15

Doping of traditional semiconductors has enabled technological applications in modern electronics by tailoring their chemical, optical and electronic properties. However, substitutional doping in two-dimensional semiconductors is at a comparatively early stage, and the resultant effects are less explored. In this work, we report unusual effects of degenerate doping with Nb on structural, electronic and optical characteristics of MoS 2 crystals. The doping readily induces a structural transformation from naturally occurring 2H stacking to 3R stacking. Electronically, a strong interaction of the Nb impurity states with the host valence bands drastically and nonlinearly modifies the electronic band structure with the valencemore » band maximum of multilayer MoS 2 at the Γ point pushed upward by hybridization with the Nb states. Finally, when thinned down to monolayers, in stark contrast, such significant nonlinear effect vanishes, instead resulting in strong and broadband photoluminescence via the formation of exciton complexes tightly bound to neutral acceptors.« less

Laser-induced phase transitions of Ge2Sb2Te5 thin films used in optical and electronic data storage and in thermal lithography.

PubMed

Chu, Cheng Hung; Shiue, Chiun Da; Cheng, Hsuen Wei; Tseng, Ming Lun; Chiang, Hai-Pang; Mansuripur, Masud; Tsai, Din Ping

2010-08-16

Amorphous thin films of Ge(2)Sb(2)Te(5), sputter-deposited on a ZnS-SiO(2) dielectric layer, are investigated for the purpose of understanding the structural phase-transitions that occur under the influence of tightly-focused laser beams. Selective chemical etching of recorded marks in conjunction with optical, atomic force, and electron microscopy as well as local electron diffraction analysis are used to discern the complex structural features created under a broad range of laser powers and pulse durations. Clarifying the nature of phase transitions associated with laser-recorded marks in chalcogenide Ge(2)Sb(2)Te(5) thin films provides useful information for reversible optical and electronic data storage, as well as for phase-change (thermal) lithography.

The Electronic Structure and Optical Properties of Anatase TiO2 with Rare Earth Metal Dopants from First-Principles Calculations

PubMed Central

Xie, Kefeng; Jia, Qiangqiang; Wang, Yizhe; Zhang, Wenxue; Xu, Jingcheng

2018-01-01

The electronic and optical properties of the rare earth metal atom-doped anatase TiO2 have been investigated systematically via density functional theory calculations. The results show that TiO2 doped by Ce or Pr is the optimal choice because of its small band gap and strong optical absorption. Rare earth metal atom doping induces several impurity states that tune the location of valence and conduction bands and an obvious lattice distortion that should reduce the probability of electron–hole recombination. This effect of band change originates from the 4f electrons of the rare earth metal atoms, which leads to an improved visible light absorption. This finding indicates that the electronic structure of anatase TiO2 is tuned by the introduction of impurity atoms. PMID:29364161

Electron transfer in a virtual quantum state of LiBH4 induced by strong optical fields and mapped by femtosecond x-ray diffraction.

PubMed

Stingl, J; Zamponi, F; Freyer, B; Woerner, M; Elsaesser, T; Borgschulte, A

2012-10-05

Transient polarizations connected with a spatial redistribution of electronic charge in a mixed quantum state are induced by optical fields of high amplitude. We determine for the first time the related transient electron density maps, applying femtosecond x-ray powder diffraction as a structure probe. The prototype ionic material LiBH4 driven nonresonantly by an intense sub-40 fs optical pulse displays a large-amplitude fully reversible electron transfer from the BH4(-) anion to the Li+ cation during excitation. Our results establish this mechanism as the source of the strong optical polarization which agrees quantitatively with theoretical estimates.

Theoretical investigation of structural, electronic and optical properties of MgxBa1-xS, MgxBa1-xSe and MgxBa1-xTe ternary alloys using DFT based FP-LAPW approach

NASA Astrophysics Data System (ADS)

Bhattacharjee, Rahul; Chattopadhyaya, Surya

2017-11-01

Density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) methodology has been employed to investigate theoretically the structural, electronic and optical properties of MgxBa1-xS, MgxBa1-xSe and MgxBa1-xTe ternary alloys for 0 ≤ x ≤ 1 in their rock-salt (B1) crystallographic phase. The exchange-correlation potentials for the structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using both the WC-GGA and the recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) schemes. The thermodynamic stability of all the ternary alloys have been investigated by calculating their respective enthalpy of formation. The atomic and orbital origin of different electronic states in the band structure of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.

Electronic and Spectral Properties of RRhSn (R = Gd, Tb) Intermetallic Compounds

NASA Astrophysics Data System (ADS)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, S.; Suresh, K. G.

2018-02-01

The investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.

Ultrahigh resolution radiation imaging system using an optical fiber structure scintillator plate.

PubMed

Yamamoto, Seiichi; Kamada, Kei; Yoshikawa, Akira

2018-02-16

High resolution imaging of radiation is required for such radioisotope distribution measurements as alpha particle detection in nuclear facilities or high energy physics experiments. For this purpose, we developed an ultrahigh resolution radiation imaging system using an optical fiber structure scintillator plate. We used a ~1-μm diameter fiber structured GdAlO 3 :Ce (GAP) /α-Al 2 O 3 scintillator plate to reduce the light spread. The fiber structured scintillator plate was optically coupled to a tapered optical fiber plate to magnify the image and combined with a lens-based high sensitivity CCD camera. We observed the images of alpha particles with a spatial resolution of ~25 μm. For the beta particles, the images had various shapes, and the trajectories of the electrons were clearly observed in the images. For the gamma photons, the images also had various shapes, and the trajectories of the secondary electrons were observed in some of the images. These results show that combining an optical fiber structure scintillator plate with a tapered optical fiber plate and a high sensitivity CCD camera achieved ultrahigh resolution and is a promising method to observe the images of the interactions of radiation in a scintillator.

Understanding luminescence properties of grain boundaries in GaN thin films and their atomistic origin

NASA Astrophysics Data System (ADS)

Yoo, Hyobin; Yoon, Sangmoon; Chung, Kunook; Kang, Seoung-Hun; Kwon, Young-Kyun; Yi, Gyu-Chul; Kim, Miyoung

2018-03-01

We report our findings on the optical properties of grain boundaries in GaN films grown on graphene layers and discuss their atomistic origin. We combine electron backscatter diffraction with cathodoluminescence to directly correlate the structural defects with their optical properties, enabling the high-precision local luminescence measurement of the grain boundaries in GaN films. To further understand the atomistic origin of the luminescence properties, we carefully probed atomic core structures of the grain boundaries by exploiting aberration-corrected scanning transmission electron microscopy. The atomic core structures of grain boundaries show different ordering behaviors compared with those observed previously in threading dislocations. Energetics of the grain boundary core structures and their correlation with electronic structures were studied by first principles calculation.

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

2016-10-01

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

Tuning the third-order nonlinear optical properties of In:ZnO thin films by 8 MeV electron beam irradiation

NASA Astrophysics Data System (ADS)

Shettigar, Nayana; Pramodini, S.; Kityk, I. V.; Abd-Lefdil, M.; Eljald, E. M.; Regragui, M.; Antony, Albin; Rao, Ashok; Sanjeev, Ganesh; Ajeyakashi, K. C.; Poornesh, P.

2017-11-01

We report the third-order nonlinear optical properties of electron beam treated Indium doped ZnO (Zn1-xInxO (x = 0.03) thin films at different dose rate. Zn1-xInxO (x = 0.03) thin films prepared by spray pyrolysis deposition technique were irradiated using 8 MeV electron beam at dose rates ranging from 1 kGy to 4 kGy. X-ray diffraction patterns were obtained to examine the structural changes, The transformation from sphalerite to wurtzite structure of ZnO was observed which indicates occurrence of structural changes due to irradiation. Morphology of irradiated thin films examined using atomic force microscopy (AFM) technique indicates the surface roughness varying with irradiation dose rate. The switching over from Saturable Absorption (SA) to Reverse Saturable Absorption (RSA) behaviour was noted when the irradiation dose rate was increased from 1 kGy to 4 kGy. The significant changes observed in the third-order nonlinear optical susceptibility χ(3) of the Zn1-xInxO (x = 0.03) thin films is attributed mainly due to electron beam irradiation. The study indicates that nonlinear optical parameters can be controlled by electron beam irradiation by choosing appropriate dose rate which is very much essential for device applications. Hence Zn1-xInxO (x = 0.03) materialize as a promising material for use in nonlinear optical device applications.

DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

2012-12-01

Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

Comprehensive photonics-electronics convergent simulation and its application to high-speed electronic circuit integration on a Si/Ge photonic chip

NASA Astrophysics Data System (ADS)

Takeda, Kotaro; Honda, Kentaro; Takeya, Tsutomu; Okazaki, Kota; Hiraki, Tatsurou; Tsuchizawa, Tai; Nishi, Hidetaka; Kou, Rai; Fukuda, Hiroshi; Usui, Mitsuo; Nosaka, Hideyuki; Yamamoto, Tsuyoshi; Yamada, Koji

2015-01-01

We developed a design technique for a photonics-electronics convergence system by using an equivalent circuit of optical devices in an electrical circuit simulator. We used the transfer matrix method to calculate the response of an optical device. This method used physical parameters and dimensions of optical devices as calculation parameters to design a device in the electrical circuit simulator. It also used an intermediate frequency to express the wavelength dependence of optical devices. By using both techniques, we simulated bit error rates and eye diagrams of optical and electrical integrated circuits and calculated influences of device structure change and wavelength shift penalty.

Electronic and optical properties of Si and Ge nanocrystals: An ab initio study

NASA Astrophysics Data System (ADS)

Pulci, Olivia; Degoli, Elena; Iori, Federico; Marsili, Margherita; Palummo, Maurizia; Del Sole, Rodolfo; Ossicini, Stefano

2010-01-01

First-principles calculations within density functional theory and many-body perturbation theory have been carried out in order to investigate the structural, electronic and optical properties of undoped and doped silicon nanostructures. We consider Si nanoclusters co-doped with B and P. We find that the electronic band gap is reduced with respect to that of the undoped crystals, suggesting the possibility of impurity based engineering of electronic and optical properties of Si nanocrystals. Finally, motivated by recent suggestions concerning the chance of exploiting Ge dots for photovoltaic nanodevices, we present calculations of the electronic and optical properties of a Ge 35H 36 nanocrystal, and compare the results with those for the corresponding Si 35H 36 nanocrystals and the co-doped Si 33BPH 36.

To study the effect of doping concentration of silver on structural and optical properties of cadmium oxide (CdO) nanostructure

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

Kumar, Rajesh, E-mail: rkkaushik06@gmail.com; Dept. of Physics, Vaish College of Engineering, Rohtak-124001, Haryana; Sharma, Ashwani

The present work deals with study of structural and optical properties of Silver (Ag) doped Cadmium oxide (CdO) nanostructured synthesized by Chemical Co-precipitation Techniques followed by calcinations at small temperature. The doping concentrations were changing from 0.1 to 10 at% respectively. Structural analysis study of these calcined materials is carried out by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). The optical properties of calcined samples were investigating by Fourier transformation infrared (FTIR)spectroscopy, UV-Visible Spectroscopy (UV-Vis). The structural properties analysis results revels that crystallite size are in the range of nano region and TEM results aremore » quite in accordance with XRD results.« less

Electronic and structural aspects of spin transitions observed by optical microscopy. The case of [Fe(ptz)6](BF4)2.

PubMed

Chong, Christian; Mishra, Haritosh; Boukheddaden, Kamel; Denise, Stéphane; Bouchez, Guillaume; Collet, Eric; Ameline, Jean-Claude; Naik, Anil D; Garcia, Yann; Varret, François

2010-02-11

The colorimetric analysis of images recorded with an optical microscope during the onset of the spin crossover transformation allows monitoring separately the involved electronic and structural aspects, through the separation of resonant absorption and scattering effects. Complementary information can also be obtained by using the polarized modes of the microscope. These potentialities are illustrated by the observation of [Fe(ptz)(6)](BF(4))(2) single crystals during the onset of the thermal transitions in the 110-140 K range. We characterized the interplay between the electronic (HS <--> LS) and structural (order <--> disorder) transformations. Elastic stresses and mechanical effects (hopping, self-cleavage) generated by the volume change upon electronic transition are also illustrated, with their impact on the photoswitching properties of the crystals.

Gallium Arsenide Monolithic Optoelectronic Circuits

NASA Astrophysics Data System (ADS)

Bar-Chaim, N.; Katz, J.; Margalit, S.; Ury, I.; Wilt, D.; Yariv, A.

1981-07-01

The optical properties of GaAs make it a very useful material for the fabrication of optical emitters and detectors. GaAs also possesses electronic properties which allow the fabrication of high speed electronic devices which are superior to conventional silicon devices. Monolithic optoelectronic circuits are formed by the integration of optical and electronic devices on a single GaAs substrate. Integration of many devices is most easily accomplished on a semi-insulating (SI) sub-strate. Several laser structures have been fabricated on SI GaAs substrates. Some of these lasers have been integrated with Gunn diodes and with metal semiconductor field effect transistors (MESFETs). An integrated optical repeater has been demonstrated in which MESFETs are used for optical detection and electronic amplification, and a laser is used to regenerate the optical signal. Monolithic optoelectronic circuits have also been constructed on conducting substrates. A heterojunction bipolar transistor driver has been integrated with a laser on an n-type GaAs substrate.

Electronic structure and optical properties of the thiolate-protected Au28(SMe)20 cluster.

PubMed

Knoppe, Stefan; Malola, Sami; Lehtovaara, Lauri; Bürgi, Thomas; Häkkinen, Hannu

2013-10-10

The recently reported crystal structure of the Au28(TBBT)20 cluster (TBBT: p-tert-butylbenzenethiolate) is analyzed with (time-dependent) density functional theory (TD-DFT). Bader charge analysis reveals a novel trimeric Au3(SR)4 binding motif. The cluster can be formulated as Au14(Au2(SR)3)4(Au3(SR)4)2. The electronic structure of the Au14(6+) core and the ligand-protected cluster were analyzed, and their stability can be explained by formation of distorted eight-electron superatoms. Optical absorption and circular dichroism (CD) spectra were calculated and compared to the experiment. Assignment of handedness of the intrinsically chiral cluster is possible.

First principle investigation of electronic structure, chemical bonding and optical properties of tetrabarium gallium trinitride oxide single crystal

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

Khan, Saleem Ayaz, E-mail: sayaz_usb@yahoo.com; Azam, Sikander

The electronic band structure, valence electron charge density and optical susceptibilities of tetrabarium gallium trinitride (TGT) were calculated via first principle study. The electronic band structure calculation describes TGT as semiconductor having direct band gap of 1.38 eV. The valence electronic charge density contour verified the non-polar covalent nature of the bond. The absorption edge and first peak of dielectric tensor components showed electrons transition from N-p state to Ba-d state. The calculated uniaxial anisotropy (0.4842) and birefringence (−0.0061) of present paper is prearranged as follow the spectral components of the dielectric tensor. The first peak in energy loss functionmore » (ELOS) shows the energy loss of fast traveling electrons in the material. The first sharp peak produced in ELOS around 10.5 eV show plasmon loss having plasma frequencies 0.1536, 0.004 and 0.066 of dielectric tensor components. This plasmon loss also cause decrease in reflectivity spectra.« less

Photon gating in four-dimensional ultrafast electron microscopy.

PubMed

Hassan, Mohammed T; Liu, Haihua; Baskin, John Spencer; Zewail, Ahmed H

2015-10-20

Ultrafast electron microscopy (UEM) is a pivotal tool for imaging of nanoscale structural dynamics with subparticle resolution on the time scale of atomic motion. Photon-induced near-field electron microscopy (PINEM), a key UEM technique, involves the detection of electrons that have gained energy from a femtosecond optical pulse via photon-electron coupling on nanostructures. PINEM has been applied in various fields of study, from materials science to biological imaging, exploiting the unique spatial, energy, and temporal characteristics of the PINEM electrons gained by interaction with a "single" light pulse. The further potential of photon-gated PINEM electrons in probing ultrafast dynamics of matter and the optical gating of electrons by invoking a "second" optical pulse has previously been proposed and examined theoretically in our group. Here, we experimentally demonstrate this photon-gating technique, and, through diffraction, visualize the phase transition dynamics in vanadium dioxide nanoparticles. With optical gating of PINEM electrons, imaging temporal resolution was improved by a factor of 3 or better, being limited only by the optical pulse widths. This work enables the combination of the high spatial resolution of electron microscopy and the ultrafast temporal response of the optical pulses, which provides a promising approach to attain the resolution of few femtoseconds and attoseconds in UEM.

Photon gating in four-dimensional ultrafast electron microscopy

PubMed Central

Hassan, Mohammed T.; Liu, Haihua; Baskin, John Spencer; Zewail, Ahmed H.

2015-01-01

Ultrafast electron microscopy (UEM) is a pivotal tool for imaging of nanoscale structural dynamics with subparticle resolution on the time scale of atomic motion. Photon-induced near-field electron microscopy (PINEM), a key UEM technique, involves the detection of electrons that have gained energy from a femtosecond optical pulse via photon–electron coupling on nanostructures. PINEM has been applied in various fields of study, from materials science to biological imaging, exploiting the unique spatial, energy, and temporal characteristics of the PINEM electrons gained by interaction with a “single” light pulse. The further potential of photon-gated PINEM electrons in probing ultrafast dynamics of matter and the optical gating of electrons by invoking a “second” optical pulse has previously been proposed and examined theoretically in our group. Here, we experimentally demonstrate this photon-gating technique, and, through diffraction, visualize the phase transition dynamics in vanadium dioxide nanoparticles. With optical gating of PINEM electrons, imaging temporal resolution was improved by a factor of 3 or better, being limited only by the optical pulse widths. This work enables the combination of the high spatial resolution of electron microscopy and the ultrafast temporal response of the optical pulses, which provides a promising approach to attain the resolution of few femtoseconds and attoseconds in UEM. PMID:26438835

Effect of Hydrostatic Pressure on the Structural, Electronic and Optical Properties of SnS2 with a Cubic Structure: The DFT Approach

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Taghavi Mendi, R.; Majidiyan Sarmazdeh, M.

2018-02-01

Recently, a cubic structure of polymorphic SnS2 has been synthesized experimentally, which is stable at room temperature. In this paper, we calculated some structural, electronic and optical properties of the cubic SnS2 structure based on the full potential-linearized augmented plane waves method. We also studied the effect of hydrostatic pressure on the physical properties of the cubic SnS2 structure. Structural results show that the compressibility of the cubic SnS2 phase is greater than its trigonal phase and the compressibility decreases with increasing pressure. Investigations of the electronic properties indicate that pressure changes the density of states and the energy band gap increases with increasing pressure. The variation of energy band gap versus pressure is almost linear. We concluded that cubic SnS2 is a semiconductor with an indirect energy band gap, like its trigonal phase. The optical calculations revealed that the dielectric constant decreases with increasing pressure, and the width of the forbidden energy interval increases for electromagnetic wave propagation. Moreover, plasmonic energy and refractive index are changed with increasing pressure.

Photonic Integrated Circuits

NASA Technical Reports Server (NTRS)

Krainak, Michael; Merritt, Scott

2016-01-01

Integrated photonics generally is the integration of multiple lithographically defined photonic and electronic components and devices (e.g. lasers, detectors, waveguides passive structures, modulators, electronic control and optical interconnects) on a single platform with nanometer-scale feature sizes. The development of photonic integrated circuits permits size, weight, power and cost reductions for spacecraft microprocessors, optical communication, processor buses, advanced data processing, and integrated optic science instrument optical systems, subsystems and components. This is particularly critical for small spacecraft platforms. We will give an overview of some NASA applications for integrated photonics.

CdO as the archetypical transparent conducting oxide. Systematics of dopant ionic radius and electronic structure effects on charge transport and band structure.

PubMed

Yang, Yu; Jin, Shu; Medvedeva, Julia E; Ireland, John R; Metz, Andrew W; Ni, Jun; Hersam, Mark C; Freeman, Arthur J; Marks, Tobin J

2005-06-22

A series of yttrium-doped CdO (CYO) thin films have been grown on both amorphous glass and single-crystal MgO(100) substrates at 410 degrees C by metal-organic chemical vapor deposition (MOCVD), and their phase structure, microstructure, electrical, and optical properties have been investigated. XRD data reveal that all as-deposited CYO thin films are phase-pure and polycrystalline, with features assignable to a cubic CdO-type crystal structure. Epitaxial films grown on single-crystal MgO(100) exhibit biaxial, highly textured microstructures. These as-deposited CYO thin films exhibit excellent optical transparency, with an average transmittance of >80% in the visible range. Y doping widens the optical band gap from 2.86 to 3.27 eV via a Burstein-Moss shift. Room temperature thin film conductivities of 8,540 and 17,800 S/cm on glass and MgO(100), respectively, are obtained at an optimum Y doping level of 1.2-1.3%. Finally, electronic band structure calculations are carried out to systematically compare the structural, electronic, and optical properties of the In-, Sc-, and Y-doped CdO systems. Both experimental and theoretical results reveal that dopant ionic radius and electronic structure have a significant influence on the CdO-based TCO crystal and band structure: (1) lattice parameters contract as a function of dopant ionic radii in the order Y (1.09 A) < In (0.94 A) < Sc (0.89 A); (2) the carrier mobilities and doping efficiencies decrease in the order In > Y > Sc; (3) the dopant d state has substantial influence on the position and width of the s-based conduction band, which ultimately determines the intrinsic charge transport characteristics.

Effect of strain on the electronic structure and optical properties of germanium

NASA Astrophysics Data System (ADS)

Wen, Shumin; Zhao, Chunwang; Li, Jijun; Hou, Qingyu

2018-05-01

The effects of biaxial strain parallel to the (001) plane on the electronic structures and optical properties of Ge are calculated using the first-principles plane-wave pseudopotential method based on density functional theory. The screened-exchange local-density approximation function was used to obtain more reliable band structures, while strain was changed from ‑4% to +4%. The results show that the bandgap of Ge decreases with the increase of strain. Ge becomes a direct-bandgap semiconductor when the tensile strain reaches to 2%, which is in good agreement with the experimental results. The density of electron states of strained Ge becomes more localized. The tensile strain can increase the static dielectric constant distinctly, whereas the compressive strain can decrease the static dielectric constant slightly. The strain makes the absorption band edge move toward low energy. Both the tensile strain and compressive strain can significantly increase the reflectivity in the range from 7 eV to 14 eV. The tensile strain can decrease the optical conductivity, but the compressive strain can increase the optical conductivity significantly.

Electrons and Phonons in Semiconductor Multilayers

NASA Astrophysics Data System (ADS)

Ridley, B. K.

1996-11-01

This book provides a detailed description of the quantum confinement of electrons and phonons in semiconductor wells, superlattices and quantum wires, and shows how this affects their mutual interactions. It discusses the transition from microscopic to continuum models, emphasizing the use of quasi-continuum theory to describe the confinement of optical phonons and electrons. The hybridization of optical phonons and their interactions with electrons are treated, as are other electron scattering mechanisms. The book concludes with an account of the electron distribution function in three-, two- and one-dimensional systems, in the presence of electrical or optical excitation. This text will be of great use to graduate students and researchers investigating low-dimensional semiconductor structures, as well as to those developing new devices based on these systems.

Molecular and electronic structure of terminal and alkali metal-capped uranium(V) nitride complexes

PubMed Central

King, David M.; Cleaves, Peter A.; Wooles, Ashley J.; Gardner, Benedict M.; Chilton, Nicholas F.; Tuna, Floriana; Lewis, William; McInnes, Eric J. L.; Liddle, Stephen T.

2016-01-01

Determining the electronic structure of actinide complexes is intrinsically challenging because inter-electronic repulsion, crystal field, and spin–orbit coupling effects can be of similar magnitude. Moreover, such efforts have been hampered by the lack of structurally analogous families of complexes to study. Here we report an improved method to U≡N triple bonds, and assemble a family of uranium(V) nitrides. Along with an isoelectronic oxo, we quantify the electronic structure of this 5f1 family by magnetometry, optical and electron paramagnetic resonance (EPR) spectroscopies and modelling. Thus, we define the relative importance of the spin–orbit and crystal field interactions, and explain the experimentally observed different ground states. We find optical absorption linewidths give a potential tool to identify spin–orbit coupled states, and show measurement of UV···UV super-exchange coupling in dimers by EPR. We show that observed slow magnetic relaxation occurs via two-phonon processes, with no obvious correlation to the crystal field. PMID:27996007

Temperature-Induced Large Broadening and Blue Shift in the Electronic Band Structure and Optical Absorption of Methylammonium Lead Iodide Perovskite.

PubMed

Yang, Jia-Yue; Hu, Ming

2017-08-17

The power conversion efficiency of hybrid halide perovskite solar cells is profoundly influenced by the operating temperature. Here we investigate the temperature influence on the electronic band structure and optical absorption of cubic CH 3 NH 3 PbI 3 from first-principles by accounting for both the electron-phonon interaction and thermal expansion. Within the framework of density functional perturbation theory, the electron-phonon coupling induces slightly enlarged band gap and strongly broadened electronic relaxation time as temperature increases. The large broadening effect is mainly due to the presence of cation organic atoms. Consequently, the temperature-dependent absorption peak exhibits blue-shift position, decreased amplitude, and broadened width. This work uncovers the atomistic origin of temperature influence on the optical absorption of cubic CH 3 NH 3 PbI 3 and can provide guidance to design high-performance hybrid halide perovskite solar cells at different operating temperatures.

Electro-optic spatial decoding on the spherical-wavefront Coulomb fields of plasma electron sources.

PubMed

Huang, K; Esirkepov, T; Koga, J K; Kotaki, H; Mori, M; Hayashi, Y; Nakanii, N; Bulanov, S V; Kando, M

2018-02-13

Detections of the pulse durations and arrival timings of relativistic electron beams are important issues in accelerator physics. Electro-optic diagnostics on the Coulomb fields of electron beams have the advantages of single shot and non-destructive characteristics. We present a study of introducing the electro-optic spatial decoding technique to laser wakefield acceleration. By placing an electro-optic crystal very close to a gas target, we discovered that the Coulomb field of the electron beam possessed a spherical wavefront and was inconsistent with the previously widely used model. The field structure was demonstrated by experimental measurement, analytic calculations and simulations. A temporal mapping relationship with generality was derived in a geometry where the signals had spherical wavefronts. This study could be helpful for the applications of electro-optic diagnostics in laser plasma acceleration experiments.

Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

NASA Astrophysics Data System (ADS)

Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark

2018-03-01

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.

Polarization-dependent optical absorption of MoS₂ for refractive index sensing.

PubMed

Tan, Yang; He, Ruiyun; Cheng, Chen; Wang, Dong; Chen, Yanxue; Chen, Feng

2014-12-17

As a noncentrosymmetric crystal with spin-polarized band structure, MoS2 nanomaterials have attracts increasing attention in many areas such as lithium ion batteries, flexible electronic devices, photoluminescence and valleytronics. The investigation of MoS2 is mainly focused on the electronics and spintronics instead of optics, which restrict its applications as key elements of photonics. In this work, we demonstrate the first observation of the polarization-dependent optical absorption of the MoS2 thin film, which is integrated onto an optical waveguide device. With this feature, a novel optical sensor combining MoS2 thin-film and a microfluidic structure has been constituted to achieve the sensitive monitoring of refractive index. Our work indicates the MoS2 thin film as a complementary material to graphene for the optical polarizer in the visible light range, and explores a new application direction of MoS2 nanomaterials for the construction of photonic circuits.

Electronic structures of C u 2 O , C u 4 O 3 , and CuO: A joint experimental and theoretical study

DOE PAGES

Wang, Y.; Lany, S.; Ghanbaja, J.; ...

2016-12-14

We present a joint experimental and theoretical study for the electronic structures of copper oxides including Cu 2O, CuO, and the metastable mixed-valence oxide Cu 4O 3. The optical band gap is determined by experimental optical absorption coefficient, and the electronic structure in valence and conduction bands is probed by photoemission and electron energy loss spectroscopies, respectively. Furthermore, we compare our experimental results with many-body GW calculations utilizing an additional on-site potential for d-orbital energies that facilitates tractable and predictive computations. The side-by-side comparison between the three oxides, including a band insulator (Cu2O) and two Mott/charge-transfer insulators (CuO, Cu 4Omore » 3) leads to a consistent picture for the optical and band-structure properties of the Cu oxides, strongly supporting indirect band gaps of about 1.2 and 0.8 eV in CuO and Cu 4O 3, respectively. This comparison also points towards surface oxidation and reduction effects that can complicate the interpretation of the photoemission spectra.« less

First principles study of structural, electronic and optical properties of polymorphic forms of Rb 2Te

NASA Astrophysics Data System (ADS)

Alay-e-Abbas, S. M.; Shaukat, A.

2011-05-01

First-principles density functional theory calculations have been performed for structural, electronic and optical properties of three polymorphic forms of rubidium telluride. Our calculations show that the sequence of pressure induced phase transitions for Rb 2Te is Fm3¯m → Pnma → P6 3/mmc which is governed by the coordination numbers of the anions. From our calculated low transition pressure value for the Fm3¯m phase to the Pnma phase transition of Rb 2Te, the experimentally observed meta-stability of Fm3¯m phase at ambient conditions seems reasonable. The electronic band structure has been calculated for all the three phases and the change in the energy band gap is discussed for the transitioning phases. The energy band gaps obtained for the three phases of Rb 2Te decrease on going from the meta-stable phase to the high-pressure phases. Total and partial density of states for the polymorphs of Rb 2Te has been computed to elucidate the contribution of various atomic states on the electronic band structure. Furthermore, optical properties for all the polymorphic forms have been presented in form of the complex dielectric function.

Electronic band structures and optical properties of type-II superlattice photodetectors with interfacial effect.

PubMed

Qiao, Peng-Fei; Mou, Shin; Chuang, Shun Lien

2012-01-30

The electronic band structures and optical properties of type-II superlattice (T2SL) photodetectors in the mid-infrared (IR) range are investigated. We formulate a rigorous band structure model using the 8-band k · p method to include the conduction and valence band mixing. After solving the 8 × 8 Hamiltonian and deriving explicitly the new momentum matrix elements in terms of envelope functions, optical transition rates are obtained through the Fermi's golden rule under various doping and injection conditions. Optical measurements on T2SL photodetectors are compared with our model and show good agreement. Our modeling results of quantum structures connect directly to the device-level design and simulation. The predicted doping effect is readily applicable to the optimization of photodetectors. We further include interfacial (IF) layers to study the significance of their effect. Optical properties of T2SLs are expected to have a large tunable range by controlling the thickness and material composition of the IF layers. Our model provides an efficient tool for the designs of novel photodetectors.

Electronic Structure, Surface Doping, and Optical Response in Epitaxial WSe2 Thin Films.

PubMed

Zhang, Yi; Ugeda, Miguel M; Jin, Chenhao; Shi, Su-Fei; Bradley, Aaron J; Martín-Recio, Ana; Ryu, Hyejin; Kim, Jonghwan; Tang, Shujie; Kim, Yeongkwan; Zhou, Bo; Hwang, Choongyu; Chen, Yulin; Wang, Feng; Crommie, Michael F; Hussain, Zahid; Shen, Zhi-Xun; Mo, Sung-Kwan

2016-04-13

High quality WSe2 films have been grown on bilayer graphene (BLG) with layer-by-layer control of thickness using molecular beam epitaxy. The combination of angle-resolved photoemission, scanning tunneling microscopy/spectroscopy, and optical absorption measurements reveal the atomic and electronic structures evolution and optical response of WSe2/BLG. We observe that a bilayer of WSe2 is a direct bandgap semiconductor, when integrated in a BLG-based heterostructure, thus shifting the direct-indirect band gap crossover to trilayer WSe2. In the monolayer limit, WSe2 shows a spin-splitting of 475 meV in the valence band at the K point, the largest value observed among all the MX2 (M = Mo, W; X = S, Se) materials. The exciton binding energy of monolayer-WSe2/BLG is found to be 0.21 eV, a value that is orders of magnitude larger than that of conventional three-dimensional semiconductors, yet small as compared to other two-dimensional transition metal dichalcogennides (TMDCs) semiconductors. Finally, our finding regarding the overall modification of the electronic structure by an alkali metal surface electron doping opens a route to further control the electronic properties of TMDCs.

Electronic structure, surface doping, and optical response in epitaxial WSe 2 thin films

DOE PAGES

Zhang, Yi; Ugeda, Miguel M.; Jin, Chenhao; ...

2016-03-14

High quality WSe 2 films have been grown on bilayer graphene (BLG) with layer-by-layer control of thickness using molecular beam epitaxy. The combination of angle-resolved photoemission, scanning tunneling microscopy/spectroscopy, and optical absorption measurements reveal the atomic and electronic structures evolution and optical response of WSe 2/BLG. We observe that a bilayer of WSe 2 is a direct bandgap semiconductor, when integrated in a BLG-based heterostructure, thus shifting the direct–indirect band gap crossover to trilayer WSe 2. In the monolayer limit, WSe 2 shows a spin-splitting of 475 meV in the valence band at the K point, the largest value observedmore » among all the MX 2 (M = Mo, W; X = S, Se) materials. The exciton binding energy of monolayer-WSe 2/BLG is found to be 0.21 eV, a value that is orders of magnitude larger than that of conventional three-dimensional semiconductors, yet small as compared to other two-dimensional transition metal dichalcogennides (TMDCs) semiconductors. Lastly, our finding regarding the overall modification of the electronic structure by an alkali metal surface electron doping opens a route to further control the electronic properties of TMDCs.« less

Integration of design, structural, thermal and optical analysis: And user's guide for structural-to-optical translator (PATCOD)

NASA Technical Reports Server (NTRS)

Amundsen, R. M.; Feldhaus, W. S.; Little, A. D.; Mitchum, M. V.

1995-01-01

Electronic integration of design and analysis processes was achieved and refined at Langley Research Center (LaRC) during the development of an optical bench for a laser-based aerospace experiment. Mechanical design has been integrated with thermal, structural and optical analyses. Electronic import of the model geometry eliminates the repetitive steps of geometry input to develop each analysis model, leading to faster and more accurate analyses. Guidelines for integrated model development are given. This integrated analysis process has been built around software that was already in use by designers and analysis at LaRC. The process as currently implemented used Pro/Engineer for design, Pro/Manufacturing for fabrication, PATRAN for solid modeling, NASTRAN for structural analysis, SINDA-85 and P/Thermal for thermal analysis, and Code V for optical analysis. Currently, the only analysis model to be built manually is the Code V model; all others can be imported for the Pro/E geometry. The translator from PATRAN results to Code V optical analysis (PATCOD) was developed and tested at LaRC. Directions for use of the translator or other models are given.

Organization of the channel-switching process in parallel computer systems based on a matrix optical switch

NASA Technical Reports Server (NTRS)

Golomidov, Y. V.; Li, S. K.; Popov, S. A.; Smolov, V. B.

1986-01-01

After a classification and analysis of electronic and optoelectronic switching devices, the design principles and structure of a matrix optical switch is described. The switching and pair-exclusion operations in this type of switch are examined, and a method for the optical switching of communication channels is elaborated. Finally, attention is given to the structural organization of a parallel computer system with a matrix optical switch.

Elemental, morphological, structural, optical, and magnetic properties of erbium doped ZnO nanoparticles

NASA Astrophysics Data System (ADS)

Poornaprakash, B.; Chalapathi, U.; Purusottam Reddy, B.; Prabhakar Vattikuti, S. V.; Siva Pratap Reddy, M.; Park, Si-Hyun

2018-03-01

The sensible tuning of the structural, optical, and magnetic properties of ZnO nanoparticles (NPs) with suitable doping can enhance their applicability in diverse fields. In this study, we synthesized ZnO NPs with Er (0-4 at%) doping and their elemental, structural, optical, and magnetic properties were studied. Both field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopy (HRTEM) studies of the suspensions consist of hexagonal shaped NPs. All the prepared NPs exhibited hexagonal phase as demonstrated by powder x-ray diffraction studies. A blue shift was observed in the Er doped ZnO NPs compared to pure ZnO, indicating the increased optical bandgap. Vibrating sample magnetometer studies exhibited the pure ZnO NPs was typical diamagnetic feature whereas all the Er doped ZnO NPs were paramagnetic feature at 300 K. This is the first paramagnetic report on Er doped ZnO NPs.

Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne

PubMed Central

Hou, Xun; Xie, Zhongjing; Li, Chunmei; Li, Guannan; Chen, Zhiqian

2018-01-01

In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp2 hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its small band gap. In this study, the structural stability, electronic structure, elasticity, thermal conductivity and optical properties of α, β, γ-graphynes were investigated using density functional theory (DFT) systematically. γ-graphyne has the largest negative cohesive energy and thus the most stable structure, while the β-graphyne comes 2nd. Both β and γ-graphynes have sp-sp, sp-sp2 and sp2-sp2 hybridization bonds, of which γ-graphyne has shorter bond lengths and thus larger Young’s modulus. Due to the difference in acetylenic bond in the structure cell, the effect of strain on the electronic structure varies between graphynes: α-graphyne has no band gap and is insensitive to strain; β-graphyne’s band gap has a sharp up-turn at 10% strain, while γ-graphyne’s band gap goes up linearly with the strain. All the three graphynes exhibit large free carrier concentration and these free carriers have small effective mass, and both free carrier absorption and intrinsic absorption are found in the light absorption. Based on the effect of strain, optical properties of three structures are also analyzed. It is found that the strain has significant impacts on their optical properties. In summary, band gap, thermal conductivity, elasticity and optical properties of graphyne could all be tailored with adjustment on the amount of acetylenic bonds in the structure cell. PMID:29370070

Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne.

PubMed

Hou, Xun; Xie, Zhongjing; Li, Chunmei; Li, Guannan; Chen, Zhiqian

2018-01-25

In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp² hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its small band gap. In this study, the structural stability, electronic structure, elasticity, thermal conductivity and optical properties of α, β, γ-graphynes were investigated using density functional theory (DFT) systematically. γ-graphyne has the largest negative cohesive energy and thus the most stable structure, while the β-graphyne comes 2nd. Both β and γ-graphynes have sp-sp, sp-sp² and sp²-sp² hybridization bonds, of which γ-graphyne has shorter bond lengths and thus larger Young's modulus. Due to the difference in acetylenic bond in the structure cell, the effect of strain on the electronic structure varies between graphynes: α-graphyne has no band gap and is insensitive to strain; β-graphyne's band gap has a sharp up-turn at 10% strain, while γ-graphyne's band gap goes up linearly with the strain. All the three graphynes exhibit large free carrier concentration and these free carriers have small effective mass, and both free carrier absorption and intrinsic absorption are found in the light absorption. Based on the effect of strain, optical properties of three structures are also analyzed. It is found that the strain has significant impacts on their optical properties. In summary, band gap, thermal conductivity, elasticity and optical properties of graphyne could all be tailored with adjustment on the amount of acetylenic bonds in the structure cell.

First principle study of electronic structures and optical properties of Ce-doped SiO2

NASA Astrophysics Data System (ADS)

Cong, Wei-Yan; Lu, Ying-Bo; Zhang, Peng; Guan, Cheng-Bo

2018-05-01

Electronic structures and optical properties of Silicon dioxide (SiO2) systems with and without cerium(Ce) dopant were calculated using the density functional theory. We find that after the Ce incorporation, a new localized impurity band appears between the valance band maximum (VBM) and the conduction band minimum (CBM) of SiO2 system, which is induced mainly by the Ce-4f orbitals. The localized impurity band constructs a bridge between the valence band and the conduction band, making the electronic transition much easier. The calculated optical properties show that in contrast from the pure SiO2 sample, absorption in the visible-light region is found in Ce-doped SiO2 system, which originates from the transition between the valence band and Ce-4f dominated impurity band, as well as the electronic transition from Ce-4f states to Ce-5d states. All calculated results indicate that Ce doping is an effective strategy to improve the optical performance of SiO2 sample, which is in agreement with the experimental results.

Structural stability, electronic, magnetic and optical properties of zincblende Zn0.5V0.5Te under pressure

NASA Astrophysics Data System (ADS)

Yin, Zhu-Hua; Zhang, Jian-Min

2016-10-01

The structural stability, electronic, magnetic and optical properties of zincblende Zn0.5V0.5Te under pressures 0-5 GPa are investigated by the spin-polarized first-principles calculation. Under pressure, the Zn0.5V0.5Te is always half-metal with the total magnetic moment μtot of 3μB / cell mainly contributed by V2+ ion, but the spin-down channel opens a band gap. The Zn0.5V0.5Te also behaves in a ductile manner and is mechanical stable until 3.78 GPa pressure. The static dielectric function ε1 (0) and refractive index n (0) increase with pressure. The two absorption peaks located in energy regions 0-20 eV and 35-50 eV not only increase but also shift to the higher energy region (blue shift) with pressure. So the electronic and optical properties of Zn0.5V0.5Te could be tuned through external pressure, which is beneficial to the electronic and optical applications.

Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Lin, Z. S.; Molokeev, M. S.; Yelisseyev, A. P.; Zhurkov, S. A.

2012-03-01

Room-temperature modification of potassium oxyfluorotungstate, G2-K3WO3F3, has been prepared by low-temperature chemical route and single crystal growth. Wide optical transparency range of 0.3-9.4 μm and forbidden band gap Eg=4.32 eV have been obtained for G2-K3WO3F3 crystal. Meanwhile, its electronic structure has been calculated with the first-principles calculations. The good agreement between the theorectical and experimental results have been achieved. Furthermore, G2-K3WO3F3 is predicted to possess the relatively large nonlinear optical coefficients.

Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules

NASA Astrophysics Data System (ADS)

Li, Hao; Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei; Chernyak, Vladimir Y.

2016-12-01

The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized "particle in a box" problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible.

Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom(s) in rock-salt phase- a first principle based theoretical initiative

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

The band gaps and optoelectronic properties of binary calcium chalcogenide semiconductors have been modified theoretically by doping magnesium atom(s) into their respective rock-salt unit cells at some specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and confirmed such modifications by studying their structural, electronic and optical properties using DFT based FP-LAPW approach. The WC-GGA functional is used to calculate structural properties, while mBJ, B3LYP and WC-GGA are used for calculating electronic and optical properties. The concentration dependences of lattice parameter, bulk modulus and fundamental band gap for each alloy system exhibit nonlinearity. The atomic and orbital origin of different electronic states in the band structure of each compound are explored from its density of states (DOS). The microscopic origin of band gap bowing for each of the alloy systems is explored in terms of volume deformation, charge exchange and structural relaxation. The chemical bonds between the constituent atoms in each compound are found as ionic in nature. Optical properties of each specimen are calculated from its computed spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

NASA Astrophysics Data System (ADS)

Bacuyag, Dhonny; Escaño, Mary Clare Sison; David, Melanie; Tani, Masahiko

2018-06-01

We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions of charges towards these defects and neighboring atoms. The presence of these point defects introduced deep energy levels characteristic of EB3 (0.97 eV), EL4 (0.52 eV), and EL2 (0.82 eV) for AsGa, GaAs, GaV, respectively. The optical properties are found to be strongly related to these induced gap states. The calculated onset values in the absorption spectra, corresponding to the energy gaps, confirmed the absorption below the known bulk band gap of 1.43 eV. These support the possible two-step photoabsorption mediated by midgap states as observed in experiments.

Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

First principle based theoretical initiative is taken to tune the optoelectronic properties of binary strontium chalcogenide semiconductors by doping magnesium atom(s) into their rock-salt unit cells at specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and such tuning is established by studying structural, electronic and optical properties of designed binary compounds and ternary alloys employing WC-GGA, B3LYP and mBJ exchange-correlation functionals. Band structure of each compound is constructed and respective band gaps under all the potential schemes are measured. The band gap bowing and its microscopic origin are calculated using quadratic fit and Zunger's approach, respectively. The atomic and orbital origins of electronic states in the band structure of any compound are explored from its density of states. The nature of chemical bonds between the constituent atoms in each compound is explored from the valence electron density contour plots. Optical properties of any specimen are explored from the computed spectra of its dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity optical absorption and energy loss function. Several calculated results are compared with available experimental and earlier theoretical data.

First-principles study of electronic, optical and thermoelectric properties in cubic perovskite materials AgMO3 (M = V, Nb, Ta)

NASA Astrophysics Data System (ADS)

Mahmood, Asif; Ramay, Shahid M.; Rafique, Hafiz Muhammad; Al-Zaghayer, Yousef; Khan, Salah Ud-Din

2014-05-01

In this paper, first-principles calculations of structural, electronic, optical and thermoelectric properties of AgMO3 (M = V, Nb and Ta) have been carried out using full potential linearized augmented plane wave plus local orbitals method (FP - LAPW + lo) and BoltzTraP code within the framework of density functional theory (DFT). The calculated structural parameters are found to agree well with the experimental data, while the electronic band structure indicates that AgNbO3 and AgTaO3 are semiconductors with indirect bandgaps of 1.60 eV and 1.64 eV, respectively, between the occupied O 2p and unoccupied d states of Nb and Ta. On the other hand, AgVO3 is found metallic due to the overlapping behavior of states across the Fermi level. Furthermore, optical properties, such as dielectric function, absorption coefficient, optical reflectivity, refractive index and extinction coefficient of AgNbO3 and AgTaO3, are calculated for incident photon energy up to 50 eV. Finally, we calculate thermo power for AgNbO3 and AgTaO3 at fixed doping 1019 cm-3. Electron doped thermo power of AgNbO3 shows significant increase over AgTaO3 with temperature.

Miniature low voltage beam systems producable by combined lithographies

NASA Astrophysics Data System (ADS)

Koops, Hans W. P.; Munro, Eric; Rouse, John; Kretz, Johannes; Rudolph, Michael; Weber, Markus; Dahm, Gerold

The project of a miniaturized vacuum microelectronic 100 GHz switch is described. It implies the development of a field emission electron gun as well as the investigation of miniaturized lenses and deflectors. Electrostatic elements are designed and developed for this application. Connector pads and wiring pattern are created by conventional electron beam lithography and a lift-off or etching process. Wire and other 3-dimensional structures are grown using electron beam induced deposition. This additive lithography allows to form electrodes and resistors of a preset conductivity. The scanning electron microscope features positioning the structures with nm precision. An unconventional lithography system is used that is capable of controlling the pixel dwell time within a shape with different time functions. With this special function 3-dimensional structures can be generated like free standing square shaped electrodes. The switch is built by computer controlled additive lithography avoiding assembly from parts. Lenses of micrometer dimensions were investigated with numerical electron optics programs computing the 3-dimensional potential and field distribution. From the extracted axial field distribution the electron optic characteristic parameters, like focal length, chromatic and spherical aberration, were calculated for various lens excitations. The analysis reveals that miniaturized optics for low energy electrons, as low as 30 eV, are diffraction limited. For a lens with 2 μm focal length, a chromatic aberration disc of 1 nm contributes to 12 nm diffraction disc. The spherical aberration blurs the probe by 0.02 nm, assuming an aperture of 0.01 rad. Employing hydrogen ions at 100 V, a probe diameter of 0.3 nm generated by chromatic aberration is possible. Miniaturized electron optical probe forming systems and imaging systems can be constructed with those lenses. Its application as lithography systems with massive parallel beams can be forseen.

Recent Developments in Fiber Optics Humidity Sensors.

PubMed

Ascorbe, Joaquin; Corres, Jesus M; Arregui, Francisco J; Matias, Ignacio R

2017-04-19

A wide range of applications such as health, human comfort, agriculture, food processing and storage, and electronic manufacturing, among others, require fast and accurate measurement of humidity. Sensors based on optical fibers present several advantages over electronic sensors and great research efforts have been made in recent years in this field. The present paper reports the current trends of optical fiber humidity sensors. The evolution of optical structures developed towards humidity sensing, as well as the novel materials used for this purpose, will be analyzed. Well-known optical structures, such as long-period fiber gratings or fiber Bragg gratings, are still being studied towards an enhancement of their sensitivity. Sensors based on lossy mode resonances constitute a platform that combines high sensitivity with low complexity, both in terms of their fabrication process and the equipment required. Novel structures, such as resonators, are being studied in order to improve the resolution of humidity sensors. Moreover, recent research on polymer optical fibers suggests that the sensitivity of this kind of sensor has not yet reached its limit. Therefore, there is still room for improvement in terms of sensitivity and resolution.

Recent Developments in Fiber Optics Humidity Sensors

PubMed Central

Ascorbe, Joaquin; Corres, Jesus M.; Arregui, Francisco J.; Matias, Ignacio R.

2017-01-01

A wide range of applications such as health, human comfort, agriculture, food processing and storage, and electronic manufacturing, among others, require fast and accurate measurement of humidity. Sensors based on optical fibers present several advantages over electronic sensors and great research efforts have been made in recent years in this field. The present paper reports the current trends of optical fiber humidity sensors. The evolution of optical structures developed towards humidity sensing, as well as the novel materials used for this purpose, will be analyzed. Well-known optical structures, such as long-period fiber gratings or fiber Bragg gratings, are still being studied towards an enhancement of their sensitivity. Sensors based on lossy mode resonances constitute a platform that combines high sensitivity with low complexity, both in terms of their fabrication process and the equipment required. Novel structures, such as resonators, are being studied in order to improve the resolution of humidity sensors. Moreover, recent research on polymer optical fibers suggests that the sensitivity of this kind of sensor has not yet reached its limit. Therefore, there is still room for improvement in terms of sensitivity and resolution. PMID:28422074

Ab initio study of structural, electronic, optical, and vibrational properties of Zn x S y ( x + y = 2 to 5) nanoclusters

NASA Astrophysics Data System (ADS)

Yadav, P. S.; Pandey, D. K.; Agrawal, S.; Agrawal, B. K.

2010-03-01

An ab initio study of the stability, structural, electronic. and optical properties has been performed for 46 zinc sulfide nanoclusters Zn x S y ( x + y = n = 2 to 5). Five out of them are seen to be unstable as their vibrational frequencies are found to be imaginary. A B3LYP-DFT/6-311G(3df) method is employed to optimize the geometries and a TDDFT method is used for the study of the optical properties. The binding energies (BE), HOMO-LUMO gaps and the bond lengths have been obtained for all the clusters. For the ZnS2, ZnS3, and ZnS4 nanoclusters, our stable structures are seen to be different from those obtained earlier by using the effective core potentials. We have also considered the zero point energy (ZPE) corrections ignored by the earlier workers. For a fixed value of n, we designate the most stable structure the one, which has maximum final binding energy per atom. The adiabatic and vertical ionization potentials (IP) and electron affinities (EA), charges on the atoms, dipole moments, optical properties, vibrational frequencies, infrared intensities, relative infrared intensities, and Raman scattering activities have been investigated for the most stable structures. The nanoclusters containing large number of S atoms for each n is found to be most stable. The HOMO-LUMO gap decreases from n = 2-3 and then increases above n = 3. The IP and EA both fluctuate with the cluster size n. The optical absorption is quite weak in visible region but strong in the ultraviolet region in most of the nanoclusters except a few. The optical absorption spectrum or electron energy loss spectrum (EELS) is unique for every nanocluster and may be used to characterize a specific nanocluster. The growth of most stable nanoclusters may be possible in the experiments.

Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te)

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

Sharma, Sheetal; Department of Physics, Panjab University, Chandigarh 160014; Verma, A.S., E-mail: ajay_phy@rediffmail.com

2014-05-01

Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX{sub 2} (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te). In this study, we have used the accurate full potentialmore » linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 33}, C{sub 44} and C{sub 66}). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures.« less

FINAL REPORT: Scalable Methods for Electronic Excitations and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables

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

Chelikowsky, James R.

2013-04-01

Work in nanoscience has increased substantially in recent years owing to its potential technological applications and to fundamental scientific interest. A driving force for this activity is to capitalize on new phenomena that occurs at the nanoscale. For example, the physical confinement of electronic states, i.e., quantum confinement, can dramatically alter the electronic and optical properties of matter. A prime example of this occurs for the optical properties of nanoscale crystals such as those composed of elemental silicon. Silicon in the bulk state is optically inactive due to the small size of the optical gap, which can only be accessedmore » by indirect transitions. However, at the nanoscale, this material becomes optically active. The size of the optical gap is increased by confinement and the conservation of crystal momentum ceases to hold, resulting in the viability of indirect transitions. Our work associated with this grant has focused on developing new scalable algorithms for describing the electronic and optical properties of matter at the nanoscale such as nano structures of silicon and related semiconductor properties.« less

Optical information processing at NASA Ames Research Center

NASA Technical Reports Server (NTRS)

Reid, Max B.; Bualat, Maria G.; Cho, Young C.; Downie, John D.; Gary, Charles K.; Ma, Paul W.; Ozcan, Meric; Pryor, Anna H.; Spirkovska, Lilly

1993-01-01

The combination of analog optical processors with digital electronic systems offers the potential of tera-OPS computational performance, while often requiring less power and weight relative to all-digital systems. NASA is working to develop and demonstrate optical processing techniques for on-board, real time science and mission applications. Current research areas and applications under investigation include optical matrix processing for space structure vibration control and the analysis of Space Shuttle Main Engine plume spectra, optical correlation-based autonomous vision for robotic vehicles, analog computation for robotic path planning, free-space optical interconnections for information transfer within digital electronic computers, and multiplexed arrays of fiber optic interferometric sensors for acoustic and vibration measurements.

Structural and optical studies of hydrothermally synthesized MoS{sub 2} nanostructures

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

Chacko, Levna; Swetha, A. K.; Aneesh, P. M., E-mail: aneeshpm@cukerala.ac.in

2016-05-06

Transition-metal dichalcogenides like molybdenum disulphide have intrigued intensive interest as two-dimensional (2D) materials beyond extensively studied graphene due to their unique electronic and optical properties. Here we report the hydrothermal synthesis of MoS{sub 2} nanostructures without the addition of any surfactants. The structural and optical properties of the synthesized samples were characterized by various techniques, including X-ray diffraction (XRD), UV-Vis absorption, photoluminescence (PL), and Raman analysis. XRD and Raman spectroscopic studies confirm the formation of hexagonal phase and well ordered stacking of S-Mo-S layers. The increased lattice parameters of MoS{sub 2} samples are due to the stress or strain inducedmore » bending and folding of the layers. The synthesized MoS{sub 2} nanostructures shows a large optical absorption in 300-700 nm region and strong luminescence at 640 nm. In addition, the optical results demonstrates the quantum confinement in layered d-electron material MoS{sub 2} that can lead to engineer its various properties for electronic and optoelectronic applications.« less

Electronic and optical properties of pristine and oxidized borophene

NASA Astrophysics Data System (ADS)

Lherbier, Aurélien; Botello-Méndez, Andrés Rafael; Charlier, Jean-Christophe

2016-12-01

Borophene, a two-dimensional monolayer of boron atoms, was recently synthesized experimentally and was shown to exhibit polymorphism. In its closed-packed triangular form, borophene is expected to exhibit anisotropic metallic character with relatively high electron velocities. At the same time, very low optical conductivities in the infrared-visible light region were predicted. Based on its promising electronic transport properties and its high transparency, borophene could become a genuine lego piece in the 2D materials assembling game known as the van der Waals heterocrystal approach. However, borophene is naturally degraded in ambient conditions and it is therefore important to assess the mechanisms and the effects of oxidation on borophene monolayers. Optical and electronic properties of pristine and oxidized borophene are here investigated by first-principles approaches. The transparent and conductive properties of borophene are elucidated by analyzing the electronic structure and its interplay with light. Optical response of borophene is found to be strongly affected by oxidation, suggesting that optical measurements can serve as an efficient probe for borophene surface contamination.

Feasibility study in the application of optical signal analysis to non-destructive testing of complex structures

NASA Technical Reports Server (NTRS)

Baker, B.; Brown, H.

1974-01-01

Advantages of the large time bandwidth product of optical processing are presented. Experiments were performed to study the feasibility of the use of optical spectral analysis for detection of flaws in structural elements excited by random noise. Photographic and electronic methods of comparison of complex spectra were developed. Limitations were explored, and suggestions for further work are offered.

Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

NASA Astrophysics Data System (ADS)

Timerkaeva, Dilyara; Attaccalite, Claudio; Brenet, Gilles; Caliste, Damien; Pochet, Pascal

2018-04-01

The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting G-center. These defects are relevant for applications in lasing, and it would be advantageous to control their formation and concentration in bulk silicon. It is therefore essential to understand their structural and electronic properties. In this paper, we present the structural, electronic, and optical properties of four possible configurations of the CiCs complex in bulk silicon, namely, the A-, B-, C-, and D-forms. The configurations were studied by density functional theory and many-body perturbation theory. Our results suggest that the C-form was misinterpreted as a B-form in some experiments. Our optical investigation also tends to exclude any contribution of A- and B-forms to light emission. Taken together, our results suggest that the C-form could play an important role in heavily carbon-doped silicon.

Structural and electronic properties of monolayer group III monochalcogenides

NASA Astrophysics Data System (ADS)

Demirci, S.; Avazlı, N.; Durgun, E.; Cahangirov, S.

2017-03-01

We investigate the structural, mechanical, and electronic properties of the two-dimensional hexagonal structure of group III-VI binary monolayers, M X (M =B , Al, Ga, In and X =O , S, Se, Te) using first-principles calculations based on the density functional theory. The structural optimization calculations and phonon spectrum analysis indicate that all of the 16 possible binary compounds are thermally stable. In-plane stiffness values cover a range depending on the element types and can be as high as that of graphene, while the calculated bending rigidity is found to be an order of magnitude higher than that of graphene. The obtained electronic band structures show that M X monolayers are indirect band-gap semiconductors. The calculated band gaps span a wide optical spectrum from deep ultraviolet to near infrared. The electronic structure of oxides (M O ) is different from the rest because of the high electronegativity of oxygen atoms. The dispersions of the electronic band edges and the nature of bonding between atoms can also be correlated with electronegativities of constituent elements. The unique characteristics of group III-VI binary monolayers can be suitable for high-performance device applications in nanoelectronics and optics.

Multi-million atom electronic structure calculations for quantum dots

NASA Astrophysics Data System (ADS)

Usman, Muhammad

Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted as artificial atoms with the potential to be custom tailored to new functionality. In the past decade or so, these nanostructures have attracted significant experimental and theoretical attention in the field of nanoscience. The new and tunable optical and electrical properties of these artificial atoms have been proposed in a variety of different fields, for example in communication and computing systems, medical and quantum computing applications. Predictive and quantitative modeling and simulation of these structures can help to narrow down the vast design space to a range that is experimentally affordable and move this part of nanoscience to nano-Technology. Modeling of such quantum dots pose a formidable challenge to theoretical physicists because: (1) Strain originating from the lattice mismatch of the materials penetrates deep inside the buffer surrounding the quantum dots and require large scale (multi-million atom) simulations to correctly capture its effect on the electronic structure, (2) The interface roughness, the alloy randomness, and the atomistic granularity require the calculation of electronic structure at the atomistic scale. Most of the current or past theoretical calculations are based on continuum approach such as effective mass approximation or k.p modeling capturing either no or one of the above mentioned effects, thus missing some of the essential physics. The Objectives of this thesis are: (1) to model and simulate the experimental quantum dot topologies at the atomistic scale; (2) to theoretically explore the essential physics i.e. long range strain, linear and quadratic piezoelectricity, interband optical transition strengths, quantum confined stark shift, coherent coupling of electronic states in a quantum dot molecule etc.; (3) to assess the potential use of the quantum dots in real device implementation and to provide physical insight to the experimentalists. Full three dimensional strain and electronic structure simulations of quantum dot structures containing multi-million atoms are done using NEMO 3-D. Both single and vertically stacked quantum dot structures are analyzed in detail. The results show that the strain and the piezoelectricity significantly impact the electronic structure of these devices. This work shows that the InAs quantum dots when placed in the InGaAs quantum well red shifts the emission wavelength. Such InAs/GaAs-based optical devices can be used for optical-fiber based communication systems at longer wavelengths (1.3um -- 1.5um). Our atomistic simulations of InAs/InGaAs/GaAs quantum dots quantitatively match with the experiment and give the critical insight of the physics involved in these structures. A single quantum dot molecule is studied for coherent quantum coupling of electronic states under the influence of static electric field applied in the growth direction. Such nanostructures can be used in the implementation of quantum information technologies. A close quantitative match with the experimental optical measurements allowed us to get a physical insight into the complex physics of quantum tunnel couplings of electronic states as the device operation switches between atomic and molecular regimes. Another important aspect is to design the quantum dots for a desired isotropic polarization of the optical emissions. Both single and coupled quantum dots are studied for TE/TM ratio engineering. The atomistic study provides a detailed physical analysis of these computationally expensive large nanostructures and serves as a guide for the experimentalists for the design of the polarization independent devices for the optical communication systems.

Tungsten-incorporation induced red-shift in the bandgap of gallium oxide thin films

NASA Astrophysics Data System (ADS)

Rubio, E. J.; Ramana, C. V.

2013-05-01

Tungsten (W) incorporated Ga2O3 films were produced by co-sputter deposition. W-concentration was varied by the applied sputtering-power. The structure and optical properties of W-incorporated Ga2O3 films were evaluated using X-ray diffraction, scanning electron microscopy, and spectrophotometric measurements. No secondary phase formation was observed in W-incorporated Ga2O3 films. W-induced effects were significant on the structure and optical properties of Ga2O3 films. The bandgap of Ga2O3 films without W-incorporation was ˜5 eV. Red-shift in the bandgap was noted with increasing W-concentration indicating the electronic structure changes in W-Ga2O3 films. A functional relationship between W-concentration and optical property is discussed.

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

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

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

DOE PAGES

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

2017-11-14

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Enhanced structural and optical properties of the polyaniline-calcium tungstate (PANI-CaWO4 nanocomposite for electronics applications

NASA Astrophysics Data System (ADS)

Sabu, N. Aloysius; Francis, Xavier; Anjaly, Jose; Sankararaman, S.; Varghese, Thomas

2017-06-01

In this article, we report the synthesis and characterization of polyaniline-calcium tungstate nanocomposite, a novel material for potential applications. The PANI-CaWO4 nanocomposite was prepared by in situ oxidative polymerization of aniline in the presence of CaWO4 nanoparticles dispersed in ethanol. Investigations using X-ray diffraction, Fourier-transformed infrared spectroscopy, UV-visible, photoluminescence and Raman spectroscopy confirmed the formation of the nanocomposite of PANI with CaWO4 nanoparticles. Scanning electron microscopy revealed almost uniform distribution of CaWO4 nanoparticles in the polyaniline matrix. These studies also confirmed electronic structure modification as a result of incorporating CaWO4 nanoparticles in PANI. Composite formation resulted in large decrease in the optical band gap and enhanced photoluminescence. The augmented structural, optical and photoluminescence properties of the PANI-CaWO4 nanocomposite can be used to explore potential applications in micro- and optoelectronics. This is the first report presenting synthesis and characterization of the PANI-CaWO4 nanocomposite.

Structural and optical properties of electron-beam-evaporated ZnSe 1- x Te x Ternary compounds with various Te contents

NASA Astrophysics Data System (ADS)

Suthagar, J.; Suthan Kissinger, N. J.; Sharli Nath, G. M.; Perumal, K.

2014-01-01

ZnSe1- x Te x films with different tellurium (Te) contents were deposited by using an electron beam (EB) evaporation technique onto glass substrates for applications to optoelectronic devices. The structural and the optical properties of the ZnSe1- x Te x films were studied in the present work. The host material ZnSe1- x Te x , were prepared by using the physical vapor deposition method of the electron beam evaporation technique (PVD: EBE) under a pressure of 1 × 10-5 mbar. The X-ray diffractogram indicated that these alloy films had cubic structure with a strong preferential orientation of the crystallites along the (1 1 1) direction. The optical properties showed that the band gap (E g ) values varied from 2.73 to 2.41 eV as the tellurium content varied from 0.2 to 0.8. Thus the material properties can be altered and excellently controlled by controlling the system composition x.

Electronic and optical properties of La-doped S r3I r2O7 epitaxial thin films

NASA Astrophysics Data System (ADS)

Souri, M.; Terzic, J.; Johnson, J. M.; Connell, J. G.; Gruenewald, J. H.; Thompson, J.; Brill, J. W.; Hwang, J.; Cao, G.; Seo, A.

2018-02-01

We have investigated structural, transport, and optical properties of tensile strained (Sr1-xL ax ) 3I r2O7 (x =0 , 0.025, 0.05) epitaxial thin films. While high-Tc superconductivity is predicted theoretically in the system, we have observed that all of the samples remain insulating with finite optical gap energies and Mott variable-range hopping characteristics in transport. Cross-sectional scanning transmission electron microscopy indicates that structural defects such as stacking faults appear in this system. The insulating behavior of the La-doped S r3I r2O7 thin films is presumably due to disorder-induced localization and ineffective electron doping of La, which brings to light the intriguing difference between epitaxial thin films and bulk single crystals of the iridates.

Structural evolution and electronic properties of n-type doped hydrogenated amorphous silicon thin films

NASA Astrophysics Data System (ADS)

He, Jian; Li, Wei; Xu, Rui; Qi, Kang-Cheng; Jiang, Ya-Dong

2011-12-01

The relationship between structure and electronic properties of n-type doped hydrogenated amorphous silicon (a-Si:H) thin films was investigated. Samples with different features were prepared by plasma enhanced chemical vapor deposition (PECVD) at various substrate temperatures. Raman spectroscopy and Fourier transform infrared (FTIR) spectroscopy were used to evaluate the structural evolution, meanwhile, electronic-spin resonance (ESR) and optical measurement were applied to explore the electronic properties of P-doped a-Si:H thin films. Results reveal that the changes in materials structure affect directly the electronic properties and the doping efficiency of dopant.

Optical bistability and second-harmonic generation in thin film coupled cavity photonic crystal structures

NASA Astrophysics Data System (ADS)

Diao, Liyong

This thesis deals with design, fabrication and modeling of bistable and multi-stable switching dynamics and second-harmonic generation in two groups of thin film coupled cavity photonic crystal structures. The first component studies optical bistability and multistability in such structures. Optical bistability and multistability are modelled by a nonlinear transfer matrix method. The second component is focused on the modelling and experimental measurement of second-harmonic generation in such structures. It is found that coupled cavity structures can reduce the threshold and index change for bistable operation, but single cavity structures can do the same. However, there is a clear advantage in using coupled cavity structures for multistability in that the threshold for multistability can be reduced. Second-harmonic generation is enhanced by field localization due to the resonant effect at the fundamental wavelength in single and coupled cavity structures by simulated and measured results. The work in this thesis makes three significant contributions. First, in the successful fabrication of thin film coupled cavity structures, the simulated linear transmissions of such structures match those of the fabricated structures almost exactly. Second, the newly defined figure of merit at the maximum transmission point on the bistable curve can be used to compare the material damage tolerance to any other Kerr effect nonlinear gate. Third, the simulated second-harmonic generation agrees excellently with experimental results. More generally optical thin film fabrication has commercial applications in many industry sections, such as electronics, opto-electronics, optical coating, solar cell and MEMS.

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

DOE PAGES

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; ...

2017-08-09

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less

Optically Unraveling the Edge Chirality-Dependent Band Structure and Plasmon Damping in Graphene Edges.

PubMed

Duan, Jiahua; Chen, Runkun; Cheng, Yuan; Yang, Tianzhong; Zhai, Feng; Dai, Qing; Chen, Jianing

2018-05-01

The nontrivial topological origin and pseudospinorial character of electron wavefunctions make edge states possess unusual electronic properties. Twenty years ago, the tight-binding model calculation predicted that zigzag termination of 2D sheets of carbon atoms have peculiar edge states, which show potential application in spintronics and modern information technologies. Although scanning probe microscopy is employed to capture this phenomenon, the experimental demonstration of its optical response remains challenging. Here, the propagating graphene plasmon provides an edge-selective polaritonic probe to directly detect and control the electronic edge state at ambient condition. Compared with armchair, the edge-band structure in the bandgap gives rise to additional optical absorption and strongly absorbed rim at zigzag edge. Furthermore, the optical conductivity is reconstructed and the anisotropic plasmon damping in graphene systems is revealed. The reported approach paves the way for detecting edge-specific phenomena in other van der Waals materials and topological insulators. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

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

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less

First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

NASA Astrophysics Data System (ADS)

Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

2016-06-01

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

Theoretical and experimental investigations of optical, structural and electronic properties of the lower-dimensional hybrid [NH3-(CH2)10-NH3]ZnCl4

NASA Astrophysics Data System (ADS)

El Mrabet, R.; Kassou, S.; Tahiri, O.; Belaaraj, A.; Guionneau, P.

2016-10-01

In the current study, a combination between theoretical and experimental studies has been made for the hybrid perovskite [NH3-(CH2)10-NH3]ZnCl4. The density functional theory (DFT) was performed to investigate structural and electronic properties of the tilted compound. A local approximation (LDA) and semi-local approach (GGA) were employed. The results are obtained using, respectively, the local exchange correlation functional of Perdew-Wang 92 (PW92) and semi local functional of Perdew-Burke-Ernzerhof (PBE). The optimized cell parameters are in good agreement with the experimental results. Electronic properties have been studied through the calculation of band structures and density of state (DOS), while structural properties are investigated by geometry optimization of the cell. Fritz-Haber-Institute (FHI) pseudopotentials were employed to perform all calculations. The optical diffuse reflectance spectra was mesured and applied to deduce the refractive index ( n), the extinction coefficient ( k), the absorption coefficient (α), the real and imaginary dielectric permittivity parts (ɛr,ɛi)) and the optical band gap energy Eg. The optical band gap energy value shows good consistent with that obtained from DFT calculations and reveals the insulating behavior of the material.

Effects of acoustic- and optical-phonon sidebands on the fundamental optical-absorption edge in crystals and disordered semiconductors

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1990-04-01

We present the results of a parameter-free first-principles theory for the fine structure of the Urbach optical-absorption edge in crystalline and disordered semiconductors. The dominant features are recaptured by means of a simple physical argument based on the most probable potential-well analogy. At finite temperatures, the overall linear exponential Urbach behavior of the subgap optical-absorption coefficient is a consequence of multiple LA-phonon emission and absorption sidebands that accompany the electronic transition. The fine structure of subgap absorption spectra observed in some materials is accounted for by multiple TO-, LO-, and TA-phonon absorption and emission sidebands. Good agreement is found with experimental data on crystalline silicon. The effects of nonadiabaticity in the electron-phonon interaction are calculated.

Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations.

PubMed

Yang, Wenjuan; Wen, Yanwei; Chen, Rong; Zeng, Dawen; Shan, Bin

2014-10-21

First-principle calculations have been carried out to investigate structural stabilities, electronic structures and optical properties of tungsten doped bismuth oxychloride (BiOCl). The structures of substitutional and interstitial tungsten, and in the form of WO6-ligand-doped BiOCl are examined. The substitutional and interstitial tungsten doping leads to discrete midgap states within the forbidden band gap, which has an adverse effect on the photocatalytic properties. On the other hand, the WO6-ligand-doped BiOCl structure induces a continuum of hybridized states in the forbidden gap, which favors transport of electrons and holes and could result in enhancement of visible light activity. In addition, the band gap of WO6-BiOCl decreases by 0.25 eV with valence band maximum (VBM) shifting upwards compared to that of pure BiOCl. By calculating optical absorption spectra of pure BiOCl and WO6-ligand-doped BiOCl structure, it is found that the absorption peak of the WO6-ligand-doped BiOCl structure has a red shift towards visible light compared with that of pure BiOCl, which agrees well with experimental observations. These results reveal the tungsten doped BiOCl system as a promising material in photocatalytic decomposition of organics and water splitting under sunlight irradiation.

Three-Dimensional Electron Optics Model Developed for Traveling-Wave Tubes

NASA Technical Reports Server (NTRS)

Kory, Carol L.

2000-01-01

A three-dimensional traveling-wave tube (TWT) electron beam optics model including periodic permanent magnet (PPM) focusing has been developed at the NASA Glenn Research Center at Lewis Field. This accurate model allows a TWT designer to develop a focusing structure while reducing the expensive and time-consuming task of building the TWT and hot-testing it (with the electron beam). In addition, the model allows, for the first time, an investigation of the effect on TWT operation of the important azimuthally asymmetric features of the focusing stack. The TWT is a vacuum device that amplifies signals by transferring energy from an electron beam to a radiofrequency (RF) signal. A critically important component is the focusing structure, which keeps the electron beam from diverging and intercepting the RF slow wave circuit. Such an interception can result in excessive circuit heating and decreased efficiency, whereas excessive growth in the beam diameter can lead to backward wave oscillations and premature saturation, indicating a serious reduction in tube performance. The most commonly used focusing structure is the PPM stack, which consists of a sequence of cylindrical iron pole pieces and opposite-polarity magnets. Typically, two-dimensional electron optics codes are used in the design of magnetic focusing devices. In general, these codes track the beam from the gun downstream by solving equations of motion for the electron beam in static-electric and magnetic fields in an azimuthally symmetric structure. Because these two-dimensional codes cannot adequately simulate a number of important effects, the simulation code MAFIA (solution of Maxwell's equations by the Finite-Integration-Algorithm) was used at Glenn to develop a three-dimensional electron optics model. First, a PPM stack was modeled in three dimensions. Then, the fields obtained using the magnetostatic solver were loaded into a particle-in-cell solver where the fully three-dimensional behavior of the beam was simulated in the magnetic focusing field. For the first time, the effects of azimuthally asymmetric designs and critical azimuthally asymmetric characteristics of the focusing stack (such as shunts, C-magnets, or magnet misalignment) on electron beam behavior have been investigated. A cutaway portion of a simulated electron beam focused by a PPM stack is illustrated.

The optical spectrum of ternary alloy BBi1-xAsx

NASA Astrophysics Data System (ADS)

Yalcin, Battal G.; Aslan, M.; Ozcan, M. H.; Rahnamaye Aliabad, H. A.

2016-06-01

Among the III-V semiconductors, boron BBi and BAs as well as their alloys have attracted both scientific and technological interest in recent years. We present a calculation of the structural, electronic and optical properties of ternary alloy BBi1-xAsx by means of the WIEN2k software package. The exchange-correlation potential is treated by the generalized gradient approximation (GGA) within the schema of Wu and Cohen. Also, we have used the modified Becke-Johnson (mBJ) formalism to improve the band gap results. All the calculations have been performed after geometry optimization. In this study, we have investigated structural properties such as the lattice constant (a0), bulk modulus (B0) and its pressure derivative (B‧), and calculated the electronic band structures of the studied materials. Accurate calculation of linear optical properties, such as real (ɛ 1) and imaginary (ɛ 2) dielectric functions, reflectivity (R), electron energy loss spectrum, absorption coefficient (α), refractive index (n) and sum rule (Neff) are investigated. Our obtained results for studied binary compounds, BBi and BAs, fairly coincide with other theoretical calculations and experimental measurements. According to the best of our knowledge, no experimental or theoretical data are presently available for the studied ternary alloy BBi1-xAsx (0 < x < 1). The role of electronic band structure calculation with regards to the linear optical properties of BBi1-xAsx is discussed. The effect of the spin-orbit interaction (SOI) is also investigated and found to be quite small.

Optical properties of boron-group (V) hexagonal nanowires: DFT investigation

NASA Astrophysics Data System (ADS)

Santhibhushan, B.; Soni, Mahesh; Srivastava, Anurag

2017-07-01

The paper presents structural, electronic and optical properties of boron-group V hexagonal nanowires (h-NW) within the framework of density functional theory. The h-NW of boron-group V compounds with an analogous diameter of 12 Å have been designed in (1 1 1) plane. Stability analysis performed through formation energies reveal that, the stability of these structures decreases with increasing atomic number of the group V element. The band nature predicts that these nanowires are good electrical conductors. Optical behaviour of the nanowires has been analysed through absorption coefficient, reflectivity, refractive index, optical conductivity and electron energy loss spectrum (EELS), that are computed from the frequency-dependent complex dielectric function. The analysis reveals high reactivity of BP and BAs h-NWs to the incident light especially in the IR and visible ranges, and the optical transparency of BN h-NW in the visible and UV ranges.

Optical Activation of Germanium Plasmonic Antennas in the Mid-Infrared

NASA Astrophysics Data System (ADS)

Fischer, Marco P.; Schmidt, Christian; Sakat, Emilie; Stock, Johannes; Samarelli, Antonio; Frigerio, Jacopo; Ortolani, Michele; Paul, Douglas J.; Isella, Giovanni; Leitenstorfer, Alfred; Biagioni, Paolo; Brida, Daniele

2016-07-01

Impulsive interband excitation with femtosecond near-infrared pulses establishes a plasma response in intrinsic germanium structures fabricated on a silicon substrate. This direct approach activates the plasmonic resonance of the Ge structures and enables their use as optical antennas up to the mid-infrared spectral range. The optical switching lasts for hundreds of picoseconds until charge recombination redshifts the plasma frequency. The full behavior of the structures is modeled by the electrodynamic response established by an electron-hole plasma in a regular array of antennas.

Optical Activation of Germanium Plasmonic Antennas in the Mid-Infrared.

PubMed

Fischer, Marco P; Schmidt, Christian; Sakat, Emilie; Stock, Johannes; Samarelli, Antonio; Frigerio, Jacopo; Ortolani, Michele; Paul, Douglas J; Isella, Giovanni; Leitenstorfer, Alfred; Biagioni, Paolo; Brida, Daniele

2016-07-22

Impulsive interband excitation with femtosecond near-infrared pulses establishes a plasma response in intrinsic germanium structures fabricated on a silicon substrate. This direct approach activates the plasmonic resonance of the Ge structures and enables their use as optical antennas up to the mid-infrared spectral range. The optical switching lasts for hundreds of picoseconds until charge recombination redshifts the plasma frequency. The full behavior of the structures is modeled by the electrodynamic response established by an electron-hole plasma in a regular array of antennas.

Nanoimprint of a 3D structure on an optical fiber for light wavefront manipulation.

PubMed

Calafiore, Giuseppe; Koshelev, Alexander; Allen, Frances I; Dhuey, Scott; Sassolini, Simone; Wong, Edward; Lum, Paul; Munechika, Keiko; Cabrini, Stefano

2016-09-16

Integration of complex photonic structures onto optical fiber facets enables powerful platforms with unprecedented optical functionalities. Conventional nanofabrication technologies, however, do not permit viable integration of complex photonic devices onto optical fibers owing to their low throughput and high cost. In this paper we report the fabrication of a three-dimensional structure achieved by direct nanoimprint lithography on the facet of an optical fiber. Nanoimprint processes and tools were specifically developed to enable a high lithographic accuracy and coaxial alignment of the optical device with respect to the fiber core. To demonstrate the capability of this new approach, a 3D beam splitter has been designed, imprinted and optically characterized. Scanning electron microscopy and optical measurements confirmed the good lithographic capabilities of the proposed approach as well as the desired optical performance of the imprinted structure. The inexpensive solution presented here should enable advancements in areas such as integrated optics and sensing, achieving enhanced portability and versatility of fiber optic components.

Optical and electrical properties of polycrystalline and amorphous Al-Ti thin films

NASA Astrophysics Data System (ADS)

Canulescu, S.; Borca, C. N.; Rechendorff, K.; Davidsdóttir, S.; Pagh Almtoft, K.; Nielsen, L. P.; Schou, J.

2016-04-01

The structural, optical, and transport properties of sputter-deposited Al-Ti thin films have been investigated as a function of Ti alloying with a concentration ranging from 2% to 46%. The optical reflectivity of Al-Ti films at visible and near-infrared wavelengths decreases with increasing Ti content. X-ray absorption fine structure measurements reveal that the atomic ordering around Ti atoms increases with increasing Ti content up to 20% and then decreases as a result of a transition from a polycrystalline to amorphous structure. The transport properties of the Al-Ti films are influenced by electron scattering at the grain boundaries in the case of polycrystalline films and static defects, such as anti-site effects and vacancies in the case of the amorphous alloys. The combination of Ti having a real refractive index (n) comparable with the extinction coefficient (k) and Al with n much smaller than k allows us to explore the parameter space for the free-electron behavior in transition metal-Al alloys. The free electron model, applied for the polycrystalline Al-Ti films with Ti content up to 20%, leads to an optical reflectance at near infrared wavelengths that scales linearly with the square root of the electrical resistivity.

Optical Coating Performance and Thermal Structure Design for Heat Reflectors of JWST Electronic Control Unit

NASA Technical Reports Server (NTRS)

Quijada, Manuel A.; Threat, Felix; Garrison, Matt; Perrygo, Chuck; Bousquet, Robert; Rashford, Robert

2008-01-01

The James Webb Space Telescope (JWST) consists of an infrared-optimized Optical Telescope Element (OTE) that is cooled down to 40 degrees Kelvin. A second adjacent component to the OTE is the Integrated Science Instrument Module, or ISIM. This module includes the electronic compartment, which provides the mounting surfaces and ambient thermally controlled environment for the instrument control electronics. Dissipating the 200 watts generated from the ISIM structure away from the OTE is of paramount importance so that the spacecraft's own heat does not interfere with the infrared light detected from distant cosmic sources. This technical challenge is overcome by a thermal subsystem unit that provides passive cooling to the ISIM control electronics. The proposed design of this thermal radiator consists of a lightweight structure made out of composite materials and low-emittance metal coatings. In this paper, we will present characterizations of the coating emittance, bidirectional reflectance, and mechanical structure design that will affect the performance of this passive cooling system.

Electronic structure and optical band gap determination of NiFe2O4.

PubMed

Meinert, Markus; Reiss, Günter

2014-03-19

In a theoretical study we investigate the electronic structure and band gap of the inverse spinel ferrite NiFe2O4. The experimental optical absorption spectrum is accurately reproduced by fitting the Tran-Blaha parameter in the modified Becke-Johnson potential. The accuracy of the commonly applied Tauc plot to find the optical gap is assessed based on the computed spectra and we find that this approach can lead to a misinterpretation of the experimental data. The minimum gap of NiFe2O4 is found to be a 1.53 eV wide indirect gap, which is located in the minority spin channel.

Structural, stability, and vibrational properties of BinPm clusters

NASA Astrophysics Data System (ADS)

Shen, Wanting; Han, Lihong; Liang, Dan; Zhang, Chunfang; Ruge, Quhe; Wang, Shumin; Lu, Pengfei

2018-04-01

An in-depth investigation is performed on stability mechanisms, electronic and optical properties of III-V semiconductor vapor phases clusters. First principles electronic structure calculations of CAM-B3LYP are performed on neutral BinPm (n + m ≤ 14) clusters. The geometrical evolution of all stable structures remains amorphous as the clusters size increases. Binding energies (BEs), energy gains and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps confirm that all four-atom structures of BinPm clusters have more stable optical properties. Orbitals composition and vibrational spectra of stable clusters are analyzed. Our calculations will contribute to the study of diluted bismuth alloys and compounds.

Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

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

Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

2015-11-28

Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of its discovery. In the present study, we report pressure dependent structural, elastic, electronic and optical properties of MF. Non-local correction methods have been employed to capture the weak van der Waals interactions in layered and molecular energetic MF. Among the non-local correction methods tested, optB88-vdW method works well for the investigated compound. The obtained equilibrium bulk modulus reveals that MF is softer than themore » well known primary explosives Silver Fulminate (SF), silver azide and lead azide. MF exhibits anisotropic compressibility (b > a > c) under pressure, consequently the corresponding elastic moduli decrease in the following order: C{sub 22} > C{sub 11} > C{sub 33}. The structural and mechanical properties suggest that MF is more sensitive to detonate along c-axis (similar to RDX) due to high compressibility of Hg⋯O non-bonded interactions along that axis. Electronic structure and optical properties were calculated including spin-orbit (SO) interactions using full potential linearized augmented plane wave method within recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated TB-mBJ electronic structures of SF and MF show that these compounds are indirect bandgap insulators. Also, SO coupling is found to be more pronounced for 4d and 5d-states of Ag and Hg atoms of SF and MF, respectively. Partial density of states and electron charge density maps were used to describe the nature of chemical bonding. Ag—C bond is more directional than Hg—C bond which makes SF to be more unstable than MF. The effect of SO coupling on optical properties has also been studied and found to be significant for both (SF and MF) of the compounds.« less

Ab initio description of the diluted magnetic semiconductor Ga1-xMnxAs: Ferromagnetism, electronic structure, and optical response

NASA Astrophysics Data System (ADS)

Craco, L.; Laad, M. S.; Müller-Hartmann, E.

2003-12-01

Motivated by a study of various experiments describing the electronic and magnetic properties of the diluted magnetic semiconductor Ga1-xMnxAs, we investigate its physical response in detail using a combination of first-principles band structure with methods based on dynamical mean field theory to incorporate strong, dynamical correlations, and intrinsic as well as extrinsic disorder in one single theoretical picture. We show how ferromagnetism is driven by double exchange (DE), in agreement with very recent observations, along with a good quantitative description of the details of the electronic structure, as probed by scanning tunneling microscopy and optical conductivity. Our results show how ferromagnetism can be driven by DE even in diluted magnetic semiconductors with small carrier concentration.

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

Dincă, Mircea; Léonard, François

Metal–organic frameworks (MOFs), with their crystalline nanoporous three-dimensional structures, have emerged as unique multifunctional materials that combine high porosity with catalytic, photophysical, or other properties to reveal new fundamental science and applications. Because MOFs are composed of organic molecules linking metal centers in ways that are not usually conducive to the formation of free-charge carriers or low-energy charge-transport pathways, they are typically insulators. Accordingly, applications so far have harnessed the unique structural properties and porosity of MOFs, which depend only to a small extent on the ability to manipulate their electronic structure. An exciting new area has emerged due tomore » the recent demonstration of MOFs with controlled electronic and optical properties, which is enabling new fundamental science and opens up the possibility of applications in electronics and photonics. This article presents an overview of the fundamental science issues related to controlling electronic and optical properties of MOFs, and how research groups worldwide have been exploring such properties for electronics, thermoelectrics, photophysics, and charge storage.« less

Effect of annealing on the optical properties of amorphous Se79Te10Sb4Bi7 thin films

NASA Astrophysics Data System (ADS)

Nyakotyo, H.; Sathiaraj, T. S.; Muchuweni, E.

2017-07-01

Thin films of Se79Te10Sb4Bi7, were prepared by Electron beam deposition technique. The structure of the as-prepared and annealed films has been studied by X-ray diffraction and the surface morphology by the scanning electron microscope (SEM). These studies show that there is a gradual change in structure and the formation of some polycrystalline structures in the amorphous phases is observed when the Se79Te10Sb4Bi7 film is annealed in the temperature range of 333-393 K. The optical transmission of these films has been studied as a function of photon wavelength in the range 300-2500 nm. It has been found that the optical band gap Egopt decreased with increasing annealing temperature in the range 333-393 K. The Urbach energy (Eu), optical conductivity (σopt), imaginary (εi), and real (εr) parts of the complex dielectric constant (ε) and lattice dielectric constant (εL) were also determined. The changes noticed in optical parameters with increasing annealing temperature were explained on the basis of structural relaxation as well as change in defect states and density of localized states due to amorphous-crystalline transformation.

Optical and electronic properties of conductive ternary nitrides with rare- or alkaline-earth elements

NASA Astrophysics Data System (ADS)

Kassavetis, S.; Hodroj, A.; Metaxa, C.; Logothetidis, S.; Pierson, J. F.; Patsalas, P.

2016-12-01

Conductive nitrides, such as TiN, are key engineering materials for electronics, photonics, and plasmonics; one of the essential issues for such applications is the ability of tuning the conduction electron density, the resistivity, and the electron scattering. While enhancing the conduction electron density and blueshifting the intraband absorption towards the UV were easily achieved previously, reducing the conduction electron density and redshifting the intraband absorption into the infrared are still an open issue. The latter is achieved in this work by alloying TiN by rare earth (RE = Sc, Y, La) or alkaline earth (AE = Mg, Ca) atoms in Ti substitutional positions. The produced TixRE1-xN and TixAE1-xN thin film samples were grown by a hybrid arc evaporation/sputtering process, and most of them are stable in the B1 cubic structure. Their optical properties were studied in an extensive spectral range by spectroscopic ellipsometry. The ellipsometric spectra were analyzed and quantified by the Drude-Lorentz model, which provided the conduction electron density, the electron mean free path, and the resistivity. The observed interband transitions are firmly assigned, and the optical and electrical properties of TixRE1-xN and TixAE1-xN are quantitatively correlated with their composition and crystal structure.

Polarization-dependent optical absorption of MoS2 for refractive index sensing

PubMed Central

Tan, Yang; He, Ruiyun; Cheng, Chen; Wang, Dong; Chen, Yanxue; Chen, Feng

2014-01-01

As a noncentrosymmetric crystal with spin-polarized band structure, MoS2 nanomaterials have attracts increasing attention in many areas such as lithium ion batteries, flexible electronic devices, photoluminescence and valleytronics. The investigation of MoS2 is mainly focused on the electronics and spintronics instead of optics, which restrict its applications as key elements of photonics. In this work, we demonstrate the first observation of the polarization-dependent optical absorption of the MoS2 thin film, which is integrated onto an optical waveguide device. With this feature, a novel optical sensor combining MoS2 thin-film and a microfluidic structure has been constituted to achieve the sensitive monitoring of refractive index. Our work indicates the MoS2 thin film as a complementary material to graphene for the optical polarizer in the visible light range, and explores a new application direction of MoS2 nanomaterials for the construction of photonic circuits. PMID:25516116

Joint Services Electronics Program Research in Electronics (University of Southern California, Electronic Sciences Laboratory)

DTIC Science & Technology

1990-01-05

submitted). 3. 0. J. Kim, A. Madhukar, W. Chen, K. Z. Hu, "Realization of High Mobilities at Ultra Low Electron Density in GaAs-Al O.3GaO.7As Inverted...to-Coherent Optical Conversion", in Photorefractive Materials and Aplications , J. P. Huignard and P. Gunter, Eds., Springer-Verlag, New York (1989). 2...Schottky Barrier Epitaxial Structures," USC Ph.D. Thesis (May 1989). 2. E. Garmire, N. M. Jokerst, A. Kost, A. Dar,---, and P. D. Dapkus, "Optical

Mechanical properties and the electronic structure of transition of metal alloys

NASA Technical Reports Server (NTRS)

Arsenault, R. J.; Drew, H. D.

1977-01-01

This interdiscipline research program was undertaken in an effort to investigate the relationship between the mechanical strength of Mo based alloys with their electronic structure. Electronic properties of these alloys were examined through optical studies, and the classical solid solution strengthening mechanisms were considered, based on size and molecular differences to determine if these mechanisms could explain the hardness data.

Probing optical excitations in chevron-like armchair graphene nanoribbons.

PubMed

Denk, Richard; Lodi-Rizzini, Alberto; Wang, Shudong; Hohage, Michael; Zeppenfeld, Peter; Cai, Jinming; Fasel, Roman; Ruffieux, Pascal; Berger, Reinhard Franz Josef; Chen, Zongping; Narita, Akimitsu; Feng, Xinliang; Müllen, Klaus; Biagi, Roberto; De Renzi, Valentina; Prezzi, Deborah; Ruini, Alice; Ferretti, Andrea

2017-11-30

The bottom-up fabrication of graphene nanoribbons (GNRs) has opened new opportunities to specifically tune their electronic and optical properties by precisely controlling their atomic structure. Here, we address excitation in GNRs with periodic structural wiggles, the so-called chevron GNRs. Based on reflectance difference and high-resolution electron energy loss spectroscopies together with ab initio simulations, we demonstrate that their excited-state properties are of excitonic nature. The spectral fingerprints corresponding to different reaction stages in their bottom-up fabrication are also unequivocally identified, allowing us to follow the exciton build-up from the starting monomer precursor to the final GNR structure.

Theoretical and experimental investigations of superconductivity. Amorphous semiconductors, superconductivity and magnetism

NASA Technical Reports Server (NTRS)

Cohen, M. H.

1973-01-01

The research activities from 1 March 1963 to 28 February 1973 are summarized. Major lectures are listed along with publications on superconductivity, superfluidity, electronic structures and Fermi surfaces of metals, optical spectra of solids, electronic structure of insulators and semiconductors, theory of magnetic metals, physics of surfaces, structures of metals, and molecular physics.

An Electro-Optic Spatial Light Modulator for Thermoelastic Generation of Programmably Focused Ultrasound.

DTIC Science & Technology

1984-12-01

The concept proposed is an electro - optic technique that would make it possible to spatially modulate a high power pulsed laser beam to thermoelastically induce focused ultrasound in a test material. Being a purely electro - optic device, the modulator, and therefore the depth at which the acoustic focus occurs, can be programmed electronically at electronic speeds. If successful, it would become possible to scan ultrasound continuously in three dimensions within the component or structure under test. (Author)

An electro-optic spatial light modulator for thermoelastic generation of programmably focused ultrasound

NASA Astrophysics Data System (ADS)

1984-12-01

The concept proposed is an electro-optic technique that would make it possible to spatially modulate a high power pulsed laser beam to thermoelastically induce focused ultrasound in a test material. Being a purely electro-optic device, the modulator, and therefore the depth at which the acoustic focus occurs, can be programmed electronically at electronic speeds. If successful, it would become possible to scan ultrasound continuously in three dimensions within the component or structure under test.

Pressure-induced structural and electronic transitions, metallization, and enhanced visible-light responsiveness in layered rhenium disulphide

NASA Astrophysics Data System (ADS)

Wang, Pei; Wang, Yonggang; Qu, Jingyu; Zhu, Qiang; Yang, Wenge; Zhu, Jinlong; Wang, Liping; Zhang, Weiwei; He, Duanwei; Zhao, Yusheng

2018-06-01

Triclinic rhenium disulphide (Re S2 ) is a promising candidate for postsilicon electronics because of its unique optic-electronic properties. The electrical and optical properties of Re S2 under high pressure, however, remain unclear. Here we present a joint experimental and theoretical study on the structure, electronic, and vibrational properties, and visible-light responses of Re S2 up to 50 GPa. There is a direct-to-indirect band-gap transition in 1 T -Re S2 under low-pressure regime up to 5 GPa. Upon further compression, 1 T -Re S2 undergoes a structural transition to distorted-1 T' phase at 7.7 GPa, followed by the isostructural metallization at 38.5 GPa. Both in situ Raman spectrum and electronic structure analysis reveal that interlayer sulfur-sulfur interaction is greatly enhanced during compression, leading to the remarkable modifications on the electronic properties observed in our subsequent experimental measurements, such as band-gap closure and enhanced photoresponsiveness. This study demonstrates the critical role of pressure in tuning materials properties and the potential usage of layered Re S2 for pressure-responsive optoelectronic applications.

Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations

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

Schleife, A; Bechstedt, F

2012-02-15

Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparentmore » conducting oxides in good agreement with experiment.« less

Effect of impurities on optical properties of pentaerythritol tetranitrate

NASA Astrophysics Data System (ADS)

Tsyshevskiy, Roman; Sharia, Onise; Kuklja, Maija M.

2012-03-01

Despite numerous efforts, the electronic nature of initiation of high explosives to detonation in general and mechanisms of their sensitivity to laser initiation in particular are far from being completely understood. Recent experiments show that Nd:YAG laser irradiation (at 1064nm) causes resonance explosive decomposition of PETN samples. In an attempt to shed some light on electronic excitations and to develop a rigorous interpretation to these experiments, the electronic structure and optical properties of PETN and a series of common impurities were studied. Band gaps (S0→S1) and optical singlet-triplet (S0→T1) transitions in both an ideal material and PETN containing various defects were simulated by means of state-of-the-art quantum-chemical computational techniques. It was shown that the presence of impurities in the PETN crystal causes significant narrowing of the band gap. The structure and role of molecular excitons in PETN are discussed.

Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2016-09-01

Monolayer α-graphyne is a new two-dimensional carbon allotrope with many special features. In this work the electronic properties of AA- and AB-stacked bilayers of this material and then the optical properties are studied, using first principle plane wave method. The electronic spectrum has two Dirac cones for AA stacked bilayer α-graphyne. For AB-stacked bilayer, the interlayer interaction changes the linear bands into parabolic bands. The optical spectra of the most stable AB-stacked bilayer closely resemble to that of the monolayer, except for small shifts of peak positions and increasing of their intensity. For AB-stacked bilayer, a pronounced peak has been found at low energies under the perpendicular polarization. This peak can be clearly ascribed to the transitions at the Dirac point as a result of the small degeneracy lift in the band structure.

New two-dimensional boron nitride allotropes with attractive electronic and optical properties

NASA Astrophysics Data System (ADS)

Shahrokhi, Masoud; Mortazavi, Bohayra; Berdiyorov, Golibjon R.

2017-03-01

Using first principles calculations, structural, electronic and optical properties of five new 2D boron nitride (BN) allotropes have been studied. The results exhibit that the cohesive energy for all these five new allotrope is positive such as all these systems are stable; therefore, it is possible to synthesize these structures in experiments. It is found that the band gap of all new 2D BN allotropes is smaller than the h-BN sheet. In our calculations the dielectric tensor is derived within the random phase approximation (RPA). Specifically, the dielectric function, refraction index and the loss function, of the 2D BN allotropes are calculated for both parallel and perpendicular electric field polarizations. The results show that the optical spectra are anisotropic along these two polarizations. The results obtained from our calculations are beneficial to practical applications of these 2D BN allotropes in optoelectronics and electronics.

The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations

NASA Astrophysics Data System (ADS)

Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu

2018-04-01

The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.

Shape effects on the electronic structure and the optical gain of InAsN/GaAs nanostructures: From a quantum lens to a quantum ring

NASA Astrophysics Data System (ADS)

Chen, J.; Fan, W. J.; Xu, Q.; Zhang, X. W.; Li, S. S.; Xia, J. B.

2012-10-01

The electronic structures of self-assembled InAs1-xNx/GaAs nanostructures from quantum lens to quantum rings (QRs) are calculated using the 10-band k.p method and the valence force field (VFF) method. With the variation of shape of the nanostructure and nitrogen (N) content, it shows that the N and the strains can significantly affect the energy levels especially the conduction band because the N resonant state has repulsion interaction with the conduction band due to the band anticrossing (BAC). The structures with N and greater height have smaller transition energy, and the structures with N have greater optical gain due to its overwhelming greater value of factor f+f-1. After analyzing the shape effect, we suggested that the nanostructures with volcano shape are preferred because the maximum optical gain occurs for quantum volcano. With our simulation result, researchers could select quantum dots (QDs) structures to design laser with better performance.

Ponderomotive Generation and Detection of Attosecond Free-Electron Pulse Trains

NASA Astrophysics Data System (ADS)

Kozák, M.; Schönenberger, N.; Hommelhoff, P.

2018-03-01

Atomic motion dynamics during structural changes or chemical reactions have been visualized by pico- and femtosecond pulsed electron beams via ultrafast electron diffraction and microscopy. Imaging the even faster dynamics of electrons in atoms, molecules, and solids requires electron pulses with subfemtosecond durations. We demonstrate here the all-optical generation of trains of attosecond free-electron pulses. The concept is based on the periodic energy modulation of a pulsed electron beam via an inelastic interaction, with the ponderomotive potential of an optical traveling wave generated by two femtosecond laser pulses at different frequencies in vacuum. The subsequent dispersive propagation leads to a compression of the electrons and the formation of ultrashort pulses. The longitudinal phase space evolution of the electrons after compression is mapped by a second phase-locked interaction. The comparison of measured and calculated spectrograms reveals the attosecond temporal structure of the compressed electron pulse trains with individual pulse durations of less than 300 as. This technique can be utilized for tailoring and initial characterization of suboptical-cycle free-electron pulses at high repetition rates for stroboscopic time-resolved experiments with subfemtosecond time resolution.

Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization

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

Lin, Qisheng; Miller, Gordon J.

Intermetallic compounds represent an extensive pool of candidates for energy related applications stemming from magnetic, electric, optic, caloric, and catalytic properties. The discovery of novel intermetallic compounds can enhance understanding of the chemical principles that govern structural stability and chemical bonding as well as finding new applications. Valence electron-poor polar intermetallics with valence electron concentrations (VECs) between 2.0 and 3.0 e –/atom show a plethora of unprecedented and fascinating structural motifs and bonding features. Furthermore, establishing simple structure-bonding-property relationships is especially challenging for this compound class because commonly accepted valence electron counting rules are inappropriate.

Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization

DOE PAGES

Lin, Qisheng; Miller, Gordon J.

2017-12-18

Intermetallic compounds represent an extensive pool of candidates for energy related applications stemming from magnetic, electric, optic, caloric, and catalytic properties. The discovery of novel intermetallic compounds can enhance understanding of the chemical principles that govern structural stability and chemical bonding as well as finding new applications. Valence electron-poor polar intermetallics with valence electron concentrations (VECs) between 2.0 and 3.0 e –/atom show a plethora of unprecedented and fascinating structural motifs and bonding features. Furthermore, establishing simple structure-bonding-property relationships is especially challenging for this compound class because commonly accepted valence electron counting rules are inappropriate.

Effect of the quantum zero-point atomic motion on the optical and electronic properties of diamond and trans-polyacetylene.

PubMed

Cannuccia, Elena; Marini, Andrea

2011-12-16

The quantum zero-point motion of the carbon atoms is shown to induce strong effects on the optical and electronic properties of diamond and trans-polyacetylene, a conjugated polymer. By using an ab initio approach, we interpret the subgap states experimentally observed in diamond in terms of entangled electron-phonon states. These states also appear in trans-polyacetylene causing the formation of strong structures in the band structure that even call into question the accuracy of the band theory. This imposes a critical revision of the results obtained for carbon-based nanostructures by assuming the atoms frozen in their equilibrium positions. © 2011 American Physical Society

Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

NASA Astrophysics Data System (ADS)

Ahmed, Nisar; Mukhtar, S.; Gao, Wei; Zafar Ilyas, Syed

2018-03-01

The structural, electronic, and optical properties of Zn3(VO4)2 are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA), GGA+U, and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV). The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption (1.5× {10}6 {cm}}-1) of photons in the ultraviolet region.

Investigation of the electronic, magnetic and optical properties of newest carbon allotrope

NASA Astrophysics Data System (ADS)

Kazemi, Samira; Moradian, Rostam

2018-05-01

We investigate triple properties of monolayer pentagon graphene that include electronic, magnetic and optical properties based on density functional theory (DFT). Our results show that in the electronic and magnetic properties this structure with a direct energy gap of about 2.2 eV along Γ - Γ direction and total magnetic moment of 0.0013 μB per unit cell is almost a non-magnetic semiconductor. Also, its optical properties show that if this allotrope used in solar cell technology, its efficiency in the low energy will be better, because, in the range of energy, its loss energy function and reflectivity will be minimum.

Optical properties of B12P2 crystals: Ab initio calculation and EELS

NASA Astrophysics Data System (ADS)

Reshetniak, V. V.; Mavrin, B. N.; Medvedev, V. V.; Perezhogin, I. A.; Kulnitskiy, B. A.

2018-05-01

We report an experimental and theoretical investigation of the electronic structure and optical properties of B12P2 crystals in the energy range up to 60 eV. Experimental studies are performed by the method of electron energy loss spectroscopy, and theoretical studies are carried out using density functional theory and the GW approximation. The calculated dependence of the energy loss function is in agreement with the experiment. Based on the results of the calculations, we determine the optical properties of B12P2 crystals and investigate their anisotropy. The dispersion and density of electronic states are calculated and analyzed.

Designing a porous-crystalline structure of β-Ga2O3: a potential approach to tune its opto-electronic properties.

PubMed

Banerjee, Swastika; Jiang, Xiangwei; Wang, Lin-Wang

2018-04-04

β-Ga2O3 has drawn recent attention as a state-of-the-art electronic material due to its stability, optical transparency and appealing performance in power devices. However, it has also found a wider range of opto-electronic applications including photocatalysis, especially in its porous form. For such applications, a lower band gap must be obtained and an electron-hole spatial separation would be beneficial. Like many other metal oxides (e.g. Al2O3), Ga2O3 can also form various types of porous structure. In the present study, we investigate how its optical and electronic properties can be changed in a particular porous structure with stoichiometrically balanced and extended vacancy channels. We apply a set of first principles computational methods to investigate the formation and the structural, dynamic, and opto-electronic properties. We find that such an extended vacancy channel is mechanically stable and has relatively low formation energy. We also find that this results in a spatial separation of the electron and hole, forming a long-lived charge transfer state that has desirable characteristics for a photocatalyst. In addition, the electronic band gap reduces to the vis-region unlike the transparency in the pure β-Ga2O3 crystal. Thus, our systematic study is promising for the application of such a porous structure of β-Ga2O3 as a versatile electronic material.

Interacting Electrons in Graphene: Fermi Velocity Renormalization and Optical Response

NASA Astrophysics Data System (ADS)

Stauber, T.; Parida, P.; Trushin, M.; Ulybyshev, M. V.; Boyda, D. L.; Schliemann, J.

2017-06-01

We have developed a Hartree-Fock theory for electrons on a honeycomb lattice aiming to solve a long-standing problem of the Fermi velocity renormalization in graphene. Our model employs no fitting parameters (like an unknown band cutoff) but relies on a topological invariant (crystal structure function) that makes the Hartree-Fock sublattice spinor independent of the electron-electron interaction. Agreement with the experimental data is obtained assuming static self-screening including local field effects. As an application of the model, we derive an explicit expression for the optical conductivity and discuss the renormalization of the Drude weight. The optical conductivity is also obtained via precise quantum Monte Carlo calculations which compares well to our mean-field approach.

Quantum coherent optical phase modulation in an ultrafast transmission electron microscope.

PubMed

Feist, Armin; Echternkamp, Katharina E; Schauss, Jakob; Yalunin, Sergey V; Schäfer, Sascha; Ropers, Claus

2015-05-14

Coherent manipulation of quantum systems with light is expected to be a cornerstone of future information and communication technology, including quantum computation and cryptography. The transfer of an optical phase onto a quantum wavefunction is a defining aspect of coherent interactions and forms the basis of quantum state preparation, synchronization and metrology. Light-phase-modulated electron states near atoms and molecules are essential for the techniques of attosecond science, including the generation of extreme-ultraviolet pulses and orbital tomography. In contrast, the quantum-coherent phase-modulation of energetic free-electron beams has not been demonstrated, although it promises direct access to ultrafast imaging and spectroscopy with tailored electron pulses on the attosecond scale. Here we demonstrate the coherent quantum state manipulation of free-electron populations in an electron microscope beam. We employ the interaction of ultrashort electron pulses with optical near-fields to induce Rabi oscillations in the populations of electron momentum states, observed as a function of the optical driving field. Excellent agreement with the scaling of an equal-Rabi multilevel quantum ladder is obtained, representing the observation of a light-driven 'quantum walk' coherently reshaping electron density in momentum space. We note that, after the interaction, the optically generated superposition of momentum states evolves into a train of attosecond electron pulses. Our results reveal the potential of quantum control for the precision structuring of electron densities, with possible applications ranging from ultrafast electron spectroscopy and microscopy to accelerator science and free-electron lasers.

Quantum coherent optical phase modulation in an ultrafast transmission electron microscope

NASA Astrophysics Data System (ADS)

Feist, Armin; Echternkamp, Katharina E.; Schauss, Jakob; Yalunin, Sergey V.; Schäfer, Sascha; Ropers, Claus

2015-05-01

Coherent manipulation of quantum systems with light is expected to be a cornerstone of future information and communication technology, including quantum computation and cryptography. The transfer of an optical phase onto a quantum wavefunction is a defining aspect of coherent interactions and forms the basis of quantum state preparation, synchronization and metrology. Light-phase-modulated electron states near atoms and molecules are essential for the techniques of attosecond science, including the generation of extreme-ultraviolet pulses and orbital tomography. In contrast, the quantum-coherent phase-modulation of energetic free-electron beams has not been demonstrated, although it promises direct access to ultrafast imaging and spectroscopy with tailored electron pulses on the attosecond scale. Here we demonstrate the coherent quantum state manipulation of free-electron populations in an electron microscope beam. We employ the interaction of ultrashort electron pulses with optical near-fields to induce Rabi oscillations in the populations of electron momentum states, observed as a function of the optical driving field. Excellent agreement with the scaling of an equal-Rabi multilevel quantum ladder is obtained, representing the observation of a light-driven `quantum walk' coherently reshaping electron density in momentum space. We note that, after the interaction, the optically generated superposition of momentum states evolves into a train of attosecond electron pulses. Our results reveal the potential of quantum control for the precision structuring of electron densities, with possible applications ranging from ultrafast electron spectroscopy and microscopy to accelerator science and free-electron lasers.

In-flight fiber optic acoustic emission sensor (FAESense) system for the real time detection, localization, and classification of damage in composite aircraft structures

NASA Astrophysics Data System (ADS)

Mendoza, Edgar; Prohaska, John; Kempen, Connie; Esterkin, Yan; Sun, Sunjian

2013-05-01

Acoustic emission sensing is a leading structural health monitoring technique use for the early warning detection of structural damage associated with impacts, cracks, fracture, and delaminations in advanced materials. Current AE systems based on electronic PZT transducers suffer from various limitations that prevent its wide dynamic use in practical avionics and aerospace applications where weight, size and power are critical for operation. This paper describes progress towards the development of a wireless in-flight distributed fiber optic acoustic emission monitoring system (FAESense™) suitable for the onboard-unattended detection, localization, and classification of damage in avionics and aerospace structures. Fiber optic AE sensors offer significant advantages over its counterpart electronic AE sensors by using a high-density array of micron-size AE transducers distributed and multiplex over long lengths of a standard single mode optical fiber. Immediate SHM applications are found in commercial and military aircraft, helicopters, spacecraft, wind mil turbine blades, and in next generation weapon systems, as well as in the petrochemical and aerospace industries, civil structures, power utilities, and a wide spectrum of other applications.

Study of variations in structural, optical parameters and bulk etch rate of CR-39 polymer due to electron irradiation

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

Sahoo, G. S.; Joshi, D. S.; Tripathy, S. P., E-mail: sam.tripathy@gmail.com, E-mail: tripathy@barc.gov.in

2016-07-14

In this work, electron induced modifications on the bulk etch rate, structural and optical parameters of CR-39 polymer were studied using gravimetric, FTIR (Fourier Transform Infrared) and UV–vis (Ultraviolet–Visible) techniques, respectively. CR-39 samples were irradiated with 10 MeV electron beam for different durations to have the absorbed doses of 1, 10, 550, 5500, 16 500, and 55 000 kGy. From the FTIR analysis, the peak intensities at different bands were found to be changing with electron dose. A few peaks were observed to shift at high electron doses. From the UV-vis analysis, the optical band gaps for both direct and indirect transitions weremore » found to be decreasing with the increase in electron dose whereas the opacity, number of carbon atoms in conjugation length, and the number of carbon atoms per cluster were found to be increasing. The bulk etch rate was observed to be increasing with the electron dose. The primary objective of this investigation was to study the response of CR-39 to high electron doses and to determine a suitable pre-irradiation condition. The results indicated that, the CR-39 pre-irradiated with electrons can have better sensitivity and thus can be potentially applied for neutron dosimetry.« less

Spectroscopic investigation of the electronic structure of yttria-stabilized zirconia

NASA Astrophysics Data System (ADS)

Götsch, Thomas; Bertel, Erminald; Menzel, Alexander; Stöger-Pollach, Michael; Penner, Simon

2018-03-01

The electronic structure and optical properties of yttria-stabilized zirconia are investigated as a function of the yttria content using multiple experimental and theoretical methods, including electron energy-loss spectroscopy, Kramers-Kronig analysis to obtain the optical parameters, photoelectron spectroscopy, and density functional theory. It is shown that many properties, including the band gaps, the crystal field splitting, the so-called defect gap between acceptor (YZr') and donor (VO••) states, as well as the index of refraction in the visible range exhibit the same "zig-zag-like" trend as the unit cell height does, showing the influence of an increased yttria content as well as of the tetragonal-cubic phase transition between 8 mol % and 20 mol %Y2O3 . Also, with Čerenkov spectroscopy (CS), a new technique is presented, providing information complementary to electron energy-loss spectroscopy. In CS, the Čerenkov radiation emitted inside the TEM is used to measure the onset of optical absorption. The apparent absorption edges in the Čerenkov spectra correspond to the energetic difference between the disorder states close to the valence band and the oxygen-vacancy-related electronic states within the band gap. Theoretical computations corroborate this assignment: they find both, the acceptor states and the donor states, at the expected energies in the band structures for diverse yttria concentrations. In the end, a schematic electronic structure diagram of the area around the band gap is constructed, including the chemical potential of the electrons obtained from photoelectron spectroscopy. The latter reveal that tetragonal YSZ corresponds to a p -type semiconductor, whereas the cubic samples exhibit n -type semiconductor properties.

Fabrication of 2D and 3D photonic structures using laser lithography

NASA Astrophysics Data System (ADS)

Gaso, P.; Jandura, D.; Pudis, D.

2016-12-01

In this paper we demonstrate possibilities of three-dimensional (3D) printing technology based on two photon polymerization. We used three-dimensional dip-in direct-laser-writing (DLW) optical lithography to fabricate 2D and 3D optical structures for optoelectronics and for optical sensing applications. DLW lithography allows us use a non conventional way how to couple light into the waveguide structure. We prepared ring resonator and we investigated its transmission spectral characteristic. We present 3D inverse opal structure from its design to printing and scanning electron microscope (SEM) imaging. Finally, SEM images of some prepared photonic crystal structures were performed.

Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations

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

Xiao, Lihua, E-mail: xiaolihua@git.edu.cn; College of Physics and Information Science, Hunan Normal University, Changsha 410081; Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003

2016-08-15

First-principles density functional theory was used to investigate the electronic structure, optical properties and the origin of the near-infrared (NIR) absorption of covellite (CuS). The calculated lattice constant and optical properties are found to be in reasonable agreement with experimental and theoretical findings. The electronic structure reveals that the valence and conduction bands of covellite are determined by the Cu 3d and S 3p states. By analyzing its optical properties, we can fully understand the potential of covellite (CuS) as a NIR absorbing material. Our results show that covellite (CuS) exhibits NIR absorption due to its metal-like plasma oscillation inmore » the NIR range.« less

DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals

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

Sharma, Shatendra, E-mail: shatendra@gmai.com; Sharma, Jyotsna; Sharma, Yogita

2016-05-06

The theoretical investigations of electronic and optical properties of SrS are made using the first principle DFT calculations. The calculations are performed for the local-density approximation (LDA), generalized gradient approximation (GGA) and for an alternative form of GGA i.e. metaGGA for both rock salt type (B1, Fm3m) and cesium chloride (B2, Pm3m) structures. The band structure, density of states and optical spectra are calculated under various available functional. The calculations with LDA and GGA functional underestimate the values of band gaps with all functional, however the values with mGGA show reasonably good agreement with experimental and those calculated by usingmore » other methods.« less

Structure and optical homogeneity of LiNbO{sub 3}:Zn (0.03–4.5 mol.%) crystals

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

Sidorov, Nikolay, E-mail: sidorov@chemy.kolasc.net.ru, E-mail: tepl-na@chemy.kolasc.net.ru, E-mail: fleischermed@gmail.com, E-mail: Jovial1985@yandex.ru, E-mail: palat-mn@chemy.kolasc.net.ru; Tepljakova, Natalja, E-mail: sidorov@chemy.kolasc.net.ru, E-mail: tepl-na@chemy.kolasc.net.ru, E-mail: fleischermed@gmail.com, E-mail: Jovial1985@yandex.ru, E-mail: palat-mn@chemy.kolasc.net.ru; Gabain, Aleksei, E-mail: sidorov@chemy.kolasc.net.ru, E-mail: tepl-na@chemy.kolasc.net.ru, E-mail: fleischermed@gmail.com, E-mail: Jovial1985@yandex.ru, E-mail: palat-mn@chemy.kolasc.net.ru

2014-11-14

Structure and optical homogeneity of LiNbO{sub 3}:Zn (0.03–4.5 mol.%) crystals were searched by photoinduced light scattering and by Raman spectroscopy. The photorefractive effect depends on Zn{sup 2+} concentration nonmonotonically. Decrease of photorefractive effect is explained by decrease of structure defects with localized electrons. The Zn{sup 2+} cations replace structure defects Nb{sub Li} and Li{sub Nb}, trapping levels appear near the bottom of the conduction band and photo electrons recombine with emission under laser radiation. By the Raman spectra the area of the high structure order is found. In this area the own alternation, the alternation of impurity cations and themore » vacancies along the polar axis is almost perfect.« less

First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3

NASA Astrophysics Data System (ADS)

Xu, Yong-Qiang; Wu, Shao-Yi; Ding, Chang-Chun; Wu, Li-Na; Zhang, Gao-Jun

2018-03-01

The geometric structures, band structures, density of states and optical absorption spectra are studied for cubic and orthorhombic KNbO3 (C- and O-KNO) crystals by using first-principles calculations. Based on the above calculation results, the mechanisms of photocatalytic properties for both crystals are further theoretically investigated to deepen the understandings of their photocatalytic activity from the electronic level. Calculations for the effective masses of electron and hole are carried out to make comparison in photocatalytic performance between cubic and orthorhombic phases. Optical absorption in cubic phase is found to be stronger than that in orthorhombic phase. C-KNO has smaller electron effective mass, higher mobility of photogenerated electrons, lower electron-hole recombination rate and better light absorption capacity than O-KNO. So, the photocatalytic activity of cubic phase can be higher than orthorhombic one. The present work may be beneficial to explore the series of perovskite photocatalysts.

The origin of luminescence from di[4-(4-diphenylaminophenyl)phenyl]sulfone (DAPSF), a blue light emitter: an X-ray excited optical luminescence (XEOL) and X-ray absorption near edge structure (XANES) study.

PubMed

Zhang, Duo; Zhang, Hui; Zhang, Xiaohong; Sham, Tsun-Kong; Hu, Yongfeng; Sun, Xuhui

2016-03-07

The electronic structure and optical properties of di[4-(4-diphenylaminophenyl)phenyl]sulfone (denoted as DAPSF), a highly efficient fluorophor, have been investigated using X-ray excited optical luminescence (XEOL) and X-ray absorption near edge structure (XANES) spectroscopy at excitation energies across the C, N, O K-edges and the sulfur K-edge. The results indicate that the blue luminescence is mainly related to the sulfur functional group.

An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles

NASA Astrophysics Data System (ADS)

La Porta, F. A.; Nogueira, A. E.; Gracia, Lourdes; Pereira, W. S.; Botelho, G.; Mulinari, T. A.; Andrés, Juan; Longo, E.

2017-04-01

From the viewpoints of materials chemistry and physical chemistry, crystal structure directly determines the electronic structure and furthermore their optical and photocatalytic properties. Zinc sulfide (ZnS) nanoparticles (NPs) with tunable photoluminescence (PL) emission and high photocatalytic activity have been obtained by means of a microwave-assisted solvothermal (MAS) method using different precursors (i.e., zinc nitrate (ZN), zinc chloride (ZC), or zinc acetate (ZA)). The morphologies, optical properties, and electronic structures of the as-synthesized ZnS NPs were characterized by X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), Brunauer-Emmett-Teller (BET) isotherms for N2 adsorption/desorption processes, diffuse reflectance spectroscopy (DRS), PL measurements and theoretical calculations. Density functional theory calculations were used to determine the geometries and electronic properties of bulk wurtzite (WZ) ZnS NPs and their (0001), (101 ̅0), (112 ̅0), (101 ̅1), and (101 ̅2) surfaces. The dependence of the PL emission behavior of ZnS NPs on the precursor was elucidated by examining the energy band structure and density of states. The method for degradation of Rhodamine B (RhB) was used as a probe reaction to investigate the photocatalytic activity of the as-Synthesised ZnS NPs under UV light irradiation. The PL behavior as well as photocatalytic activities of ZnS NPs were attributed to specific features of the structural and electronic structures. Increased photocatalytic degradation was observed for samples synthesized using different precursors in the following order: ZA

Electronically conductive perovskite-based oxide nanoparticles and films for optical sensing applications

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

Ohodnicki, Jr., Paul R; Schultz, Andrew M

2015-04-28

The disclosure relates to a method of detecting a change in a chemical composition by contacting a electronically conducting perovskite-based metal oxide material with a monitored stream, illuminating the electronically conducting perovskite-based metal oxide with incident light, collecting exiting light, monitoring an optical signal based on a comparison of the incident light and the exiting light, and detecting a shift in the optical signal. The electronically conducting perovskite-based metal oxide has a perovskite-based crystal structure and an electronic conductivity of at least 10.sup.-1 S/cm, where parameters are specified at the gas stream temperature. The electronically conducting perovskite-based metal oxide hasmore » an empirical formula A.sub.xB.sub.yO.sub.3-.delta., where A is at least a first element at the A-site, B is at least a second element at the B-site, and where 0.8« less

Unfolding the band structure of disordered solids: From bound states to high-mobility Kane fermions

NASA Astrophysics Data System (ADS)

Rubel, O.; Bokhanchuk, A.; Ahmed, S. J.; Assmann, E.

2014-09-01

Supercells are often used in ab initio calculations to model compound alloys, surfaces, and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates perturbed by disorder. Here we apply the spectral weight approach to unfolding the electronic structure of group III-V and II-VI semiconductor solid solutions. The illustrative examples include formation of donorlike states in dilute Ga(PN) and associated enhancement of its optical activity, direct observation of the valence band anticrossing in dilute GaAs:Bi, and a topological band crossover in ternary (HgCd)Te alloy accompanied by emergence of high-mobility Kane fermions. The analysis facilitates interpretation of optical and transport characteristics of alloys that are otherwise ambiguous in traditional first-principles supercell calculations.

Suppression of spin and optical gaps in phosphorene quantum dots

NASA Astrophysics Data System (ADS)

Zhang, Yingjie; Sheng, Weidong

2018-05-01

Electronic structure and optical properties of triangular phosphorene quantum dots have been investigated theoretically. Based on systematic configuration interaction calculations, the ground and excited states of the interacting many-electron system together with its optical absorption spectrum are obtained. For the nanodot with 60 phosphorus atoms in various dielectric environments, it is found that the spin gap of the correlated system surprisingly overlaps its optical gap over a large range of the effective dielectric constant. The overlapping of the spin and optical gaps can be attributed to the fact that the extra correlation energy in the spin singlet almost compensates the exchange energy in the spin triplet in the presence of strong long-range electron-electron interactions. Moreover, both the spin and optical gaps are shown to be greatly suppressed as the screening effect becomes strong. When the dielectric constant decreases below 2.65, it is seen that the spin gap becomes negative and the quantum dot undergoes a phase transition from nonmagnetic to ferromagnetic. Our results are compared with the previous experimental and theoretical works.

Performance assessment of geotechnical structural elements using distributed fiber optic sensing

NASA Astrophysics Data System (ADS)

Monsberger, Christoph; Woschitz, Helmut; Lienhart, Werner; Račanský, Václav; Hayden, Martin

2017-04-01

Geotechnical structural elements are used to underpin heavy structures or to stabilize slopes and embankments. The bearing capacity of these components is usually verified by geotechnical load tests. It is state of the art to measure the resulting deformations with electronic sensors at the surface and therefore, the load distribution along the objects cannot be determined. This paper reports about distributed strain measurements with an optical backscatter reflectometer along geotechnical elements. In addition to the installation of the optical fiber in harsh field conditions, results of investigations of the fiber optic system in the laboratory and the most significant results of the field trials are presented.

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Ultrafast optical excitations in supramolecular metallacycles with charge transfer properties.

PubMed

Flynn, Daniel C; Ramakrishna, Guda; Yang, Hai-Bo; Northrop, Brian H; Stang, Peter J; Goodson, Theodore

2010-02-03

New organometallic materials such as two-dimensional metallacycles and three-dimensional metallacages are important for the development of novel optical, electronic, and energy related applications. In this article, the ultrafast dynamics of two different platinum-containing metallacycles have been investigated by femtosecond fluorescence upconversion and transient absorption. These measurements were carried out in an effort to probe the charge transfer dynamics and the rate of intersystem crossing in metallacycles of different geometries and dimensions. The processes of ultrafast intersystem crossing and charge transfer vary between the two different classes of metallacyclic systems studied. For rectangular anthracene-containing metallacycles, the electronic coupling between adjacent ligands was relatively weak, whereas for the triangular phenanthrene-containing structures, there was a clear interaction between the conjugated ligand and the metal complex center. The transient lifetimes increased with increasing conjugation in that case. The results show that differences in the dimensionality and structure of metallacycles result in different optical properties, which may be utilized in the design of nonlinear optical materials and potential new, longer-lived excited state materials for further electronic applications.

Properties of the exotic metastable ST12 germanium allotrope

PubMed Central

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

2017-01-01

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

Band-gap tuning and optical response of two-dimensional SixC1 -x : A first-principles real-space study of disordered two-dimensional materials

NASA Astrophysics Data System (ADS)

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; Datta, Sujoy; Johnson, Duane D.; Mookerjee, Abhijit

2017-08-01

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique [Mookerjee, J. Phys. C 6, 1340 (1973), 10.1088/0022-3719/6/8/003] formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen-Baerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016), 10.1103/PhysRevB.93.085204]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene SixC1 -x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

Properties of the exotic metastable ST12 germanium allotrope

DOE PAGES

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

2017-01-03

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

Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene.

PubMed

Shu, Huabing; Li, Yunhai; Wang, Shudong; Wang, Jinlan

2015-02-14

Using density functional theory, the G0W0 method and Bethe-Salpeter equation calculations, we systematically explore the structural, electronic and optical properties of hydrogenated and fluorinated germanene. The hydrogenated/fluorinated germanene tends to form chair and zigzag-line configurations and its electronic and optical properties show close geometry dependence. The chair hydrogenated/fluorinated and zigzag-line fluorinated germanene are direct band-gap semiconductors, while the zigzag-line hydrogenated germanene owns an indirect band-gap. Moreover, the quasi-particle corrections are significant and strong excitonic effects with large exciton binding energies are observed. Moreover, the zigzag-line hydrogenated/fluorinated germanene shows highly anisotropic optical responses, which may be used as a good optical linear polarizer.

Characteristics of Various Photodiode Structures in CMOS Technology with Monolithic Signal Processing Electronics

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

Mukhopadhyay, Sourav; Chandratre, V. B.; Sukhwani, Menka

2011-10-20

Monolithic optical sensor with readout electronics are needed in optical communication, medical imaging and scintillator based gamma spectroscopy system. This paper presents the design of three different CMOS photodiode test structures and two readout channels in a commercial CMOS technology catering to the need of nuclear instrumentation. The three photodiode structures each of 1 mm{sup 2} with readout electronics are fabricated in 0.35 um, 4 metal, double poly, N-well CMOS process. These photodiode structures are based on available P-N junction of standard CMOS process i.e. N-well/P-substrate, P+/N-well/P-substrate and inter-digitized P+/N-well/P-substrate. The comparisons of typical characteristics among three fabricated photo sensorsmore » are reported in terms of spectral sensitivity, dark current and junction capacitance. Among the three photodiode structures N-well/P-substrate photodiode shows higher spectral sensitivity compared to the other two photodiode structures. The inter-digitized P+/N-well/P-substrate structure has enhanced blue response compared to N-well/P-substrate and P+/N-well/P-substrate photodiode. Design and test results of monolithic readout electronics, for three different CMOS photodiode structures for application related to nuclear instrumentation, are also reported.« less

Atmospheric scanning electron microscope observes cells and tissues in open medium through silicon nitride film.

PubMed

Nishiyama, Hidetoshi; Suga, Mitsuo; Ogura, Toshihiko; Maruyama, Yuusuke; Koizumi, Mitsuru; Mio, Kazuhiro; Kitamura, Shinichi; Sato, Chikara

2010-03-01

Direct observation of subcellular structures and their characterization is essential for understanding their physiological functions. To observe them in open environment, we have developed an inverted scanning electron microscope with a detachable, open-culture dish, capable of 8 nm resolution, and combined with a fluorescence microscope quasi-simultaneously observing the same area from the top. For scanning electron microscopy from the bottom, a silicon nitride film window in the base of the dish maintains a vacuum between electron gun and open sample dish while allowing electrons to pass through. Electrons are backscattered from the sample and captured by a detector under the dish. Cells cultured on the open dish can be externally manipulated under optical microscopy, fixed, and observed using scanning electron microscopy. Once fine structures have been revealed by scanning electron microscopy, their component proteins may be identified by comparison with separately prepared fluorescence-labeled optical microscopic images of the candidate proteins, with their heavy-metal-labeled or stained ASEM images. Furthermore, cell nuclei in a tissue block stained with platinum-blue were successfully observed without thin-sectioning, which suggests the applicability of this inverted scanning electron microscope to cancer diagnosis. This microscope visualizes mesoscopic-scale structures, and is also applicable to non-bioscience fields including polymer chemistry. (c) 2010 Elsevier Inc. All rights reserved.

Visualization of carrier dynamics in p(n)-type GaAs by scanning ultrafast electron microscopy

PubMed Central

Cho, Jongweon; Hwang, Taek Yong; Zewail, Ahmed H.

2014-01-01

Four-dimensional scanning ultrafast electron microscopy is used to investigate doping- and carrier-concentration-dependent ultrafast carrier dynamics of the in situ cleaved single-crystalline GaAs(110) substrates. We observed marked changes in the measured time-resolved secondary electrons depending on the induced alterations in the electronic structure. The enhancement of secondary electrons at positive times, when the electron pulse follows the optical pulse, is primarily due to an energy gain involving the photoexcited charge carriers that are transiently populated in the conduction band and further promoted by the electron pulse, consistent with a band structure that is dependent on chemical doping and carrier concentration. When electrons undergo sufficient energy loss on their journey to the surface, dark contrast becomes dominant in the image. At negative times, however, when the electron pulse precedes the optical pulse (electron impact), the dynamical behavior of carriers manifests itself in a dark contrast which indicates the suppression of secondary electrons upon the arrival of the optical pulse. In this case, the loss of energy of material’s electrons is by collisions with the excited carriers. These results for carrier dynamics in GaAs(110) suggest strong carrier–carrier scatterings which are mirrored in the energy of material’s secondary electrons during their migration to the surface. The approach presented here provides a fundamental understanding of materials probed by four-dimensional scanning ultrafast electron microscopy, and offers possibilities for use of this imaging technique in the study of ultrafast charge carrier dynamics in heterogeneously patterned micro- and nanostructured material surfaces and interfaces. PMID:24469803

Visualization of carrier dynamics in p(n)-type GaAs by scanning ultrafast electron microscopy.

PubMed

Cho, Jongweon; Hwang, Taek Yong; Zewail, Ahmed H

2014-02-11

Four-dimensional scanning ultrafast electron microscopy is used to investigate doping- and carrier-concentration-dependent ultrafast carrier dynamics of the in situ cleaved single-crystalline GaAs(110) substrates. We observed marked changes in the measured time-resolved secondary electrons depending on the induced alterations in the electronic structure. The enhancement of secondary electrons at positive times, when the electron pulse follows the optical pulse, is primarily due to an energy gain involving the photoexcited charge carriers that are transiently populated in the conduction band and further promoted by the electron pulse, consistent with a band structure that is dependent on chemical doping and carrier concentration. When electrons undergo sufficient energy loss on their journey to the surface, dark contrast becomes dominant in the image. At negative times, however, when the electron pulse precedes the optical pulse (electron impact), the dynamical behavior of carriers manifests itself in a dark contrast which indicates the suppression of secondary electrons upon the arrival of the optical pulse. In this case, the loss of energy of material's electrons is by collisions with the excited carriers. These results for carrier dynamics in GaAs(110) suggest strong carrier-carrier scatterings which are mirrored in the energy of material's secondary electrons during their migration to the surface. The approach presented here provides a fundamental understanding of materials probed by four-dimensional scanning ultrafast electron microscopy, and offers possibilities for use of this imaging technique in the study of ultrafast charge carrier dynamics in heterogeneously patterned micro- and nanostructured material surfaces and interfaces.

Active control of bright electron beams with RF optics for femtosecond microscopy

DOE PAGES

Williams, J.; Zhou, F.; Sun, T.; ...

2017-08-01

A frontier challenge in implementing femtosecond electron microscopy is to gain precise optical control of intense beams to mitigate collective space charge effects for significantly improving the throughput. In this paper, we explore the flexible uses of an RF cavity as a longitudinal lens in a high-intensity beam column for condensing the electron beams both temporally and spectrally, relevant to the design of ultrafast electron microscopy. Through the introduction of a novel atomic grating approach for characterization of electron bunch phase space and control optics, we elucidate the principles for predicting and controlling the phase space dynamics to reach optimalmore » compressions at various electron densities and generating conditions. We provide strategies to identify high-brightness modes, achieving ~100 fs and ~1 eV resolutions with 10 6 electrons per bunch, and establish the scaling of performance for different bunch charges. These results benchmark the sensitivity and resolution from the fundamental beam brightness perspective and also validate the adaptive optics concept to enable delicate control of the density-dependent phase space structures to optimize the performance, including delivering ultrashort, monochromatic, high-dose, or coherent electron bunches.« less

Active control of bright electron beams with RF optics for femtosecond microscopy

PubMed Central

Williams, J.; Zhou, F.; Sun, T.; Tao, Z.; Chang, K.; Makino, K.; Berz, M.; Duxbury, P. M.; Ruan, C.-Y.

2017-01-01

A frontier challenge in implementing femtosecond electron microscopy is to gain precise optical control of intense beams to mitigate collective space charge effects for significantly improving the throughput. Here, we explore the flexible uses of an RF cavity as a longitudinal lens in a high-intensity beam column for condensing the electron beams both temporally and spectrally, relevant to the design of ultrafast electron microscopy. Through the introduction of a novel atomic grating approach for characterization of electron bunch phase space and control optics, we elucidate the principles for predicting and controlling the phase space dynamics to reach optimal compressions at various electron densities and generating conditions. We provide strategies to identify high-brightness modes, achieving ∼100 fs and ∼1 eV resolutions with 106 electrons per bunch, and establish the scaling of performance for different bunch charges. These results benchmark the sensitivity and resolution from the fundamental beam brightness perspective and also validate the adaptive optics concept to enable delicate control of the density-dependent phase space structures to optimize the performance, including delivering ultrashort, monochromatic, high-dose, or coherent electron bunches. PMID:28868325

Photoisomerization-induced manipulation of single-electron tunneling for novel Si-based optical memory.

PubMed

Hayakawa, Ryoma; Higashiguchi, Kenji; Matsuda, Kenji; Chikyow, Toyohiro; Wakayama, Yutaka

2013-11-13

We demonstrated optical manipulation of single-electron tunneling (SET) by photoisomerization of diarylethene molecules in a metal-insulator-semiconductor (MIS) structure. Stress is placed on the fact that device operation is realized in the practical device configuration of MIS structure and that it is not achieved in structures based on nanogap electrodes and scanning probe techniques. Namely, this is a basic memory device configuration that has the potential for large-scale integration. In our device, the threshold voltage of SET was clearly modulated as a reversible change in the molecular orbital induced by photoisomerization, indicating that diarylethene molecules worked as optically controllable quantum dots. These findings will allow the integration of photonic functionality into current Si-based memory devices, which is a unique feature of organic molecules that is unobtainable with inorganic materials. Our proposed device therefore has enormous potential for providing a breakthrough in Si technology.

The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

PubMed Central

Ma, Jin-Gang; Zhang, Cai-Rong; Gong, Ji-Jun; Wu, You-Zhi; Kou, Sheng-Zhong; Yang, Hua; Chen, Yu-Hong; Liu, Zi-Jiang; Chen, Hong-Shan

2015-01-01

Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs) to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region. PMID:28793520

The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation.

PubMed

Ma, Jin-Gang; Zhang, Cai-Rong; Gong, Ji-Jun; Wu, You-Zhi; Kou, Sheng-Zhong; Yang, Hua; Chen, Yu-Hong; Liu, Zi-Jiang; Chen, Hong-Shan

2015-08-24

Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs) to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region.

Mode structure of planar optical antennas on dielectric substrates

DOE PAGES

Word, Robert C.; Konenkamp, Rolf

2016-08-08

Here, we report a numerical study, supported by photoemission electron microscopy (PEEM), of sub-micron planar optical antennas on transparent substrate. We find these antennas generate intricate near-field spatial field distributions with odd and even numbers of nodes. We show that the field distributions are primarily superpositions of planar surface plasmon polariton modes confined to the metal/substrate interface. The mode structure provides opportunities for coherent switching and optical control in sub-micron volumes.

Correlation of doping, structure, and carrier dynamics in a single GaN nanorod

NASA Astrophysics Data System (ADS)

Zhou, Xiang; Lu, Ming-Yen; Lu, Yu-Jung; Gwo, Shangjr; Gradečak, Silvija

2013-06-01

We report the nanoscale optical investigation of a single GaN p-n junction nanorod by cathodoluminescence (CL) in a scanning transmission electron microscope. CL emission characteristic of dopant-related transitions was correlated to doping and structural defect in the nanorod, and used to determine p-n junction position and minority carrier diffusion lengths of 650 nm and 165 nm for electrons and holes, respectively. Temperature-dependent CL study reveals an activation energy of 19 meV for non-radiative recombination in Mg-doped GaN nanorods. These results directly correlate doping, structure, carrier dynamics, and optical properties of GaN nanostructure, and provide insights for device design and fabrication.

Structural and optical modification in 4H-SiC following 30 keV silver ion irradiation

NASA Astrophysics Data System (ADS)

Kaushik, Priya Darshni; Aziz, Anver; Siddiqui, Azher M.; Lakshmi, G. B. V. S.; Syväjärvi, Mikael; Yakimova, Rositsa; Yazdi, G. Reza

2018-05-01

The market of high power, high frequency and high temperature based electronic devices is captured by SiC due to its superior properties like high thermal conductivity and high sublimation temperature and also due to the limitation of silicon based electronics in this area. There is a need to investigate effect of ion irradiation on SiC due to its application in outer space as outer space is surrounded both by low and high energy ion irradiations. In this work, effect of low energy ion irradiation on structural and optical property of 4H-SiC is investigated. ATR-FTIR is used to study structural modification and UV-Visible spectroscopy is used to study optical modifications in 4H-SiC following 30 keV Ag ion irradiation. FTIR showed decrease in bond density of SiC along the ion path (track) due to the creation of point defects. UV-Visible absorption spectra showed decrease in optical band gap from 3.26 eV to 2.9 eV. The study showed degradation of SiC crystallity and change in optical band gap following low energy ion irradiation and should be addressed while fabricationg devices based on SiC for outer space application. Additionally, this study provides a platform for introducing structural and optical modification in 4H-SiC using ion beam technology in a controlled manner.

Synthesis, Crystal and Electronic Structures, and Optical Properties of (CH 3NH 3) 2CdX 4 (X = Cl, Br, I)

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

Roccanova, Rachel; Ming, Wenmei; Whiteside, Vincent R.

Here, we report the synthesis, crystal and electronic structures, as well as optical properties of the hybrid organic–inorganic compounds MA 2CdX 4 (MA = CH 3NH 3; X = Cl, Br, I). MA 2CdI 4 is a new compound, whereas, for MA 2CdCl 4 and MA 2CdBr 4, structural investigations have already been conducted but electronic structures and optical properties are reported here for the first time. Single crystals were grown through slow evaporation of MA 2CdX 4 solutions with optimized conditions yielding mm-sized colorless (X = Cl, Br) and pale yellow (X = I) crystals. Single crystal and variablemore » temperature powder X-ray diffraction measurements suggest that MA 2CdCl 4 forms a 2D layered perovskite structure and has two structural transitions at 283 and 173 K. In contrast, MA 2CdBr 4 and MA 2CdI 4 adopt 0D K 2SO 4-derived crystal structures based on isolated CdX 4 tetrahedra and show no phase transitions down to 20 K. The contrasting crystal structures and chemical compositions in the MA 2CdX 4 family impact their air stabilities, investigated for the first time in this work; MA 2CdCl 4 is air-stable, whereas MA 2CdBr 4 and MA 2CdI 4 partially decompose when left in air. Optical absorption measurements suggest that MA 2CdX 4 have large optical band gaps above 3.9 eV. Room temperature photoluminescence spectra of MA 2CdX 4 yield broad peaks in the 375–955 nm range with full width at half-maximum values up to 208 nm. These PL peaks are tentatively assigned to self-trapped excitons in MA 2CdX 4 following the crystal and electronic structure considerations. The bands around the Fermi level have small dispersions, which is indicative of high charge localization with significant exciton binding energies in MA 2CdX 4. On the basis of our combined experimental and computational results, MA 2CdX 4 and related compounds may be of interest for white-light-emitting phosphors and scintillator applications.« less

Synthesis, Crystal and Electronic Structures, and Optical Properties of (CH 3NH 3) 2CdX 4 (X = Cl, Br, I)

DOE PAGES

Roccanova, Rachel; Ming, Wenmei; Whiteside, Vincent R.; ...

2017-11-02

Here, we report the synthesis, crystal and electronic structures, as well as optical properties of the hybrid organic–inorganic compounds MA 2CdX 4 (MA = CH 3NH 3; X = Cl, Br, I). MA 2CdI 4 is a new compound, whereas, for MA 2CdCl 4 and MA 2CdBr 4, structural investigations have already been conducted but electronic structures and optical properties are reported here for the first time. Single crystals were grown through slow evaporation of MA 2CdX 4 solutions with optimized conditions yielding mm-sized colorless (X = Cl, Br) and pale yellow (X = I) crystals. Single crystal and variablemore » temperature powder X-ray diffraction measurements suggest that MA 2CdCl 4 forms a 2D layered perovskite structure and has two structural transitions at 283 and 173 K. In contrast, MA 2CdBr 4 and MA 2CdI 4 adopt 0D K 2SO 4-derived crystal structures based on isolated CdX 4 tetrahedra and show no phase transitions down to 20 K. The contrasting crystal structures and chemical compositions in the MA 2CdX 4 family impact their air stabilities, investigated for the first time in this work; MA 2CdCl 4 is air-stable, whereas MA 2CdBr 4 and MA 2CdI 4 partially decompose when left in air. Optical absorption measurements suggest that MA 2CdX 4 have large optical band gaps above 3.9 eV. Room temperature photoluminescence spectra of MA 2CdX 4 yield broad peaks in the 375–955 nm range with full width at half-maximum values up to 208 nm. These PL peaks are tentatively assigned to self-trapped excitons in MA 2CdX 4 following the crystal and electronic structure considerations. The bands around the Fermi level have small dispersions, which is indicative of high charge localization with significant exciton binding energies in MA 2CdX 4. On the basis of our combined experimental and computational results, MA 2CdX 4 and related compounds may be of interest for white-light-emitting phosphors and scintillator applications.« less

Electronic, Magnetic and Optical Properties of 2D Metal Nanolayers: A DFT Study

NASA Astrophysics Data System (ADS)

Bhuyan, Prabal Dev; Gupta, Sanjeev K.; Singh, Deobrat; Sonvane, Yogesh; Gajjar, P. N.

2018-03-01

In the recent work, we have investigated the structural, electronic, magnetic and optical properties of graphene-like hexagonal monolayers and multilayers (up to five layers) of 3d-transition metals Fe, Co and Ni based on spin-polarized density functional theory. Here, we have taken two types of pattern namely AA-stacking and AB-stacking for the calculations. The binding energy calculations show that the AA-type configuration is energetically more stable. The calculated binding energies of Fe, Co and Ni-bilayer monolayer are - 3.24, - 2.53 and - 1.94 eV, respectively. The electronic band structures show metallic behavior for all the systems and each configurations of Fe, Co and Ni-atoms. While, the quantum ballistic conductances of these metallic systems are found to be higher for pentalayer than other layered systems. The density of states confirms the ferromagnetic behavior of monolayers and multilayers of Fe and Co having negative spin polarizations. We have also calculated frequency dependent complex dielectric function, electronic energy loss spectrum and reflectance spectrum of monolayer to pentalayer metallic systems. The ferromagnetic material shows different permittivity tensor (ɛ), which is due to high spin magnetic moment for n-layered Fe and Co two-dimensional (2D) nanolayers. The theoretical investigation suggests that the electronic, magnetic and optical properties of 3d-transition metal nanolayers offers great promise for their use in spintronics nanodevices and magneto-optical nanodevices applications.

Annealing effects on electron-beam evaporated Al 2O 3 films

NASA Astrophysics Data System (ADS)

Shuzhen, Shang; Lei, Chen; Haihong, Hou; Kui, Yi; Zhengxiu, Fan; Jianda, Shao

2005-04-01

The effects of post-deposited annealing on structure and optical properties of electron-beam evaporated Al 2O 3 single layers were investigated. The films were annealed in air for 1.5 h at different temperatures from 250 to 400 °C. The optical constants and cut-off wavelength were deduced. Microstructure of the samples was characterized by X-ray diffraction (XRD). Profile and surface roughness measurement instrument was used to determine the rms surface roughness. It was found that the cut-off wavelength shifted to short wavelength as the annealing temperature increased and the total optical loss decreased. The film structure remained amorphous even after annealing at 400 °C temperature and the samples annealed at higher temperature had the higher rms surface roughness. The decreasing total optical loss with annealing temperature was attributed to the reduction of absorption owing to oxidation of the film by annealing. Guidance to reduce the optical loss of excimer laser mirrors was given.

Characterization of pi-Conjugated Polymers for Transistor and Photovoltaic Applications

NASA Astrophysics Data System (ADS)

Paulsen, Bryan D.

pi-Conjugated polymers represent a unique class of optoelectronic materials. Being polymers, they are solution processable and inherently "soft" materials. This makes them attractive candidates for the production of roll-to-roll printed electronic devices on flexible substrates. The optical and electronic properties of pi-conjugated polymers are synthetically tunable allowing material sets to be tailored to specific applications. Two of the most heavily researched applications are the thin film transistor, the building block of electronic circuits, and the bulk heterojunction solar cell, which holds great potential as a renewable energy source. Key to developing commercially feasible pi-conjugated polymer devices is a thorough understanding of the electronic structure and charge transport behavior of these materials in relationship with polymer structure. Here this structure property relationship has been investigated through electrical and electrochemical means in concert with a variety of other characterization techniques and device test beds. The tunability of polymer optical band gap and frontier molecular orbital energy level was investigated in systems of vinyl incorporating statistical copolymers. Energy levels and band gaps are crucial parameters in developing efficient photovoltaic devices, with control of these parameters being highly desirable. Additionally, charge transport and density of electronic states were investigated in pi-conjugated polymers at extremely high electrochemically induced charge density. Finally, the effects of molecular weight on pi-conjugated polymer optical properties, energy levels, charge transport, morphology, and photovoltaic device performance was examined.

Electronic structure and nature of the color centers in MgF2

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

Freidman, S.P.; Golota, A.F.; Galakhov, V.R.

1986-09-01

The electronic structure and spectroscopic properties of samples of magnesium fluoride with different numbers of defects have been investigated with the use of the methods of x-ray photoelectron, x-ray emission, ESR, and optical spectroscopy. Nonempirical self-consistent calculations of the electronic structure of clusters which simulate stoichiometric and defective MgF2 have been carried out. The color centers in the approx. 5-eV energy range are attributed to the presence of vacancies in the anionic sublattice.

Direct correlations of structural and optical properties of three-dimensional GaN/InGaN core/shell micro-light emitting diodes

NASA Astrophysics Data System (ADS)

Sadat Mohajerani, Matin; Müller, Marcus; Hartmann, Jana; Zhou, Hao; Wehmann, Hergo-H.; Veit, Peter; Bertram, Frank; Christen, Jürgen; Waag, Andreas

2016-05-01

Three-dimensional (3D) InGaN/GaN quantum-well (QW) core-shell light emitting diodes (LEDs) are a promising candidate for the future solid state lighting. In this contribution, we study direct correlations of structural and optical properties of the core-shell LEDs using highly spatially-resolved cathodoluminescence spectroscopy (CL) in combination with scanning electron microscopy (SEM) and scanning transmission electron microscopy (STEM). Temperature-dependent resonant photoluminescence (PL) spectroscopy has been performed to understand recombination mechanisms and to estimate the internal quantum efficiency (IQE).

MgF2 monolayer as an anti-reflecting material

NASA Astrophysics Data System (ADS)

Mahida, H. R.; Singh, Deobrat; Sonvane, Yogesh; Gupta, Sanjeev K.; Thakor, P. B.

2017-02-01

The single-layer atomic sheet of magnesium fluoride (MgF2) having 1H and 1T phase structure (hexagonal and tetragonal phase) has been calculated by density functional theory (DFT). Further, we have investigated the structural, electronic and optical properties such as frequency dependent dielectric function, absorption spectra, energy loss spectra, reflectivity, refractive index and optical conductivity of monolayer MgF2 for the direction of parallel and perpendicular electric field polarizations. Our results suggest that monolayer MgF2 provides promising applications in anti-reflection coatings, high-reflective systems and in opto-electronic materials.

Influence of organic solvent on optical and structural properties of ultra-small silicon dots synthesized by UV laser ablation in liquid.

PubMed

Intartaglia, Romuald; Bagga, Komal; Genovese, Alessandro; Athanassiou, Athanassia; Cingolani, Roberto; Diaspro, Alberto; Brandi, Fernando

2012-11-28

Ultra small silicon nanoparticles (Si-NPs) with narrow size distribution are prepared in a one step process by UV picosecond laser ablation of silicon bulk in liquid. Characterization by electron microscopy and absorption spectroscopy proves Si-NPs generation with an average size of 2 nm resulting from an in situ photofragmentation effect. In this context, the current work aims to explore the liquid medium (water and toluene) effect on the Si-NPs structure and on the optical properties of the colloidal solution. Si-NPs with high pressure structure (s.g. Fm3m) and diamond-like structure (s.g. Fd3m), in water, and SiC moissanite 3C phase (s.g. F4[combining macron]3m) in toluene are revealed by the means of High-Resolution TEM and HAADF-STEM measurements. Optical investigations show that water-synthesized Si-NPs have blue-green photoluminescence emission characterized by signal modulation at a frequency of 673 cm(-1) related to electron-phonon coupling. The synthesis in toluene leads to generation of Si-NPs embedded in the graphitic carbon-polymer composite which has intrinsic optical properties at the origin of the optical absorption and luminescence of the obtained colloidal solution.

First principles study of structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 in cubic phase

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Silva, J. F. Rivas; Blas, A. Méndez

2018-07-01

In this work, we present the first principles calculations for structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 using the full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in WIEN2k package. The exchange-correlation potential is treated with local density approximation (LDA) and generalized gradient approximation (GGA-PBE and PBESol). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (mBJ) also is employed for electronic and optical calculations due to that it gives very accurate band gap of solids. Our obtained structural parameters are in good agreement with experimental datas and other theoretical results. The energy band gap obtained with mBJ is 4.56 eV for CaZrO3 and 5.27 eV for CaHfO3. The hybridization of states of O atom with those of Zr and Hf atoms in CaZrO3 and CaHfO3, respectively, is observed. The spin-orbit coupling effect on electronic properties of considered compounds also is investigated. Finally, the linear optical properties of CaZrO3 and CaHfO3 are derived from their complex dielectric function calculated with mBJ potential for wide energy range up to 45 eV, and all of them analyzed in details.

Optoelectronic interconnects for 3D wafer stacks

NASA Astrophysics Data System (ADS)

Ludwig, David E.; Carson, John C.; Lome, Louis S.

1996-01-01

Wafer and chip stacking are envisioned as a means of providing increased processing power within the small confines of a three-dimensional structure. Optoelectronic devices can play an important role in these dense 3-D processing electronic packages in two ways. In pure electronic processing, optoelectronics can provide a method for increasing the number of input/output communication channels within the layers of the 3-D chip stack. Non-free space communication links allow the density of highly parallel input/output ports to increase dramatically over typical edge bus connections. In hybrid processors, where electronics and optics play a role in defining the computational algorithm, free space communication links are typically utilized for, among other reasons, the increased network link complexity which can be achieved. Free space optical interconnections provide bandwidths and interconnection complexity unobtainable in pure electrical interconnections. Stacked 3-D architectures can provide the electronics real estate and structure to deal with the increased bandwidth and global information provided by free space optical communications. This paper provides definitions and examples of 3-D stacked architectures in optoelectronics processors. The benefits and issues of these technologies are discussed.

Optoelectronic interconnects for 3D wafer stacks

NASA Astrophysics Data System (ADS)

Ludwig, David; Carson, John C.; Lome, Louis S.

1996-01-01

Wafer and chip stacking are envisioned as means of providing increased processing power within the small confines of a three-dimensional structure. Optoelectronic devices can play an important role in these dense 3-D processing electronic packages in two ways. In pure electronic processing, optoelectronics can provide a method for increasing the number of input/output communication channels within the layers of the 3-D chip stack. Non-free space communication links allow the density of highly parallel input/output ports to increase dramatically over typical edge bus connections. In hybrid processors, where electronics and optics play a role in defining the computational algorithm, free space communication links are typically utilized for, among other reasons, the increased network link complexity which can be achieved. Free space optical interconnections provide bandwidths and interconnection complexity unobtainable in pure electrical interconnections. Stacked 3-D architectures can provide the electronics real estate and structure to deal with the increased bandwidth and global information provided by free space optical communications. This paper will provide definitions and examples of 3-D stacked architectures in optoelectronics processors. The benefits and issues of these technologies will be discussed.

Effects of 200 keV Ar-ions irradiation on the structural and optical properties of reactively sputtered CrN films

NASA Astrophysics Data System (ADS)

Novaković, M.; Popović, M.; Zhang, K.; Rakočević, Z.; Bibić, N.

2016-12-01

Modification in structural and optical properties of chromium-nitride (CrN) films induced by argon ion irradiation and thermal annealings were investigated using various experimental techniques. CrN films deposited by d. c. reactive sputtering on Si substrate were implanted with 200 keV argon ions, at fluences of 5-20 × 1015 ions/cm2. As-implanted samples were then annealed in vacuum, for 2 h at 700 °C. Rutherford backscattering spectrometry, X-ray diffraction, cross-sectional (high-resolution) transmission electron microscopy and spectroscopic ellipsometry (SE) measurements were carried out in order to study structural and optical properties of the layers. After irradiation with 200 keV Ar ions a damaged surface layer of nanocrystalline structure was generated, which extended beyond the implantation profile, but left an undamaged bottom zone. Partial loss of columnar structure observed in implanted samples was recovered after annealing at 700 °C and CrN started to decompose to Cr2N. This layer geometry determined from transmission electron microscopy was inferred in the analysis of SE data using the combined Drude and Tauc-Lorentz model, and the variation of the optical bandgap was deduced. The results are discussed on the basis of the changes induced in the microstructure. It was found that the optical properties of the layers are strongly dependent on the defects' concentration of CrN.

Spin-orbit excitations and electronic structure of the putative Kitaev magnet α -RuCl3

NASA Astrophysics Data System (ADS)

Sandilands, Luke J.; Tian, Yao; Reijnders, Anjan A.; Kim, Heung-Sik; Plumb, K. W.; Kim, Young-June; Kee, Hae-Young; Burch, Kenneth S.

2016-02-01

Mott insulators with strong spin-orbit coupling have been proposed to host unconventional magnetic states, including the Kitaev quantum spin liquid. The 4 d system α -RuCl3 has recently come into view as a candidate Kitaev system, with evidence for unusual spin excitations in magnetic scattering experiments. We apply a combination of optical spectroscopy and Raman scattering to study the electronic structure of this material. Our measurements reveal a series of orbital excitations involving localized total angular momentum states of the Ru ion, implying that strong spin-orbit coupling and electron-electron interactions coexist in this material. Analysis of these features allows us to estimate the spin-orbit coupling strength, as well as other parameters describing the local electronic structure, revealing a well-defined hierarchy of energy scales within the Ru d states. By comparing our experimental results with density functional theory calculations, we also clarify the overall features of the optical response. Our results demonstrate that α -RuCl3 is an ideal material system to study spin-orbit coupled magnetism on the honeycomb lattice.

Electronic structure and electron-phonon coupling in TiH$$_2$$

DOE PAGES

Shanavas, Kavungal Veedu; Lindsay, Lucas R.; Parker, David S.

2016-06-15

Calculations using first principles methods and strong coupling theory are carried out to understand the electronic structure and superconductivity in cubic and tetragonal TiHmore » $$_2$$. A large electronic density of states at the Fermi level in the cubic phase arises from Ti-$$t_{2g}$$ states and leads to a structural instability against tetragonal distortion at low temperatures. However, constraining the in-plane lattice constants diminishes the energy gain associated with the tetragonal distortion, allowing the cubic phase to be stable at low temperatures. Furthermore, calculated phonon dispersions show decoupled acoustic and optic modes arising from Ti and H vibrations, respectively and frequencies of optic modes to be rather high. The cubic phase has a large electron-phonon coupling parameter $$\\lambda$$ and critical temperature of several K. Contribution of the hydrogen sublattice to $$\\lambda$$ is found to be small in this material, which we understand from strong coupling theory to be due to the small H-$s$ DOS at the Fermi level and high energy of hydrogen modes at the tetrahedral sites.« less

OSA Proceedings on Picosecond Electronics and Optoelectronics. Volume 4

DTIC Science & Technology

1989-01-01

Weisbuch, and G. A. Mourou vi Optical Phonon-Assisted Tunneling in Double Quantum - Well Structures ........ 111 Y Oberli, Jagdeep Shah, T. C. Damen, R. F...GaAs Quantum Wells During Photoexcitation .......................................... 158 Stephen M. Goodnick and Paolo Lugli Phonons and Phonon...246 R. A. Buhnnan Optical Detection of Resonant Tunneling of Electrons in Quantum Wells ........ 247 G. Livescu, A. M, Fox, T. Sizer, W. H. Knox, and

Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties.

PubMed

Mortazavi, Bohayra; Makaremi, Meysam; Shahrokhi, Masoud; Raeisi, Mostafa; Singh, Chandra Veer; Rabczuk, Timon; Pereira, Luiz Felipe C

2018-02-22

Two-dimensional (2D) structures of boron atoms, so-called borophene, have recently attracted remarkable attention. In a recent exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we conducted extensive first-principles calculations to explore the mechanical, thermal conduction, electronic and optical responses of borophene hydride. The mechanical response of borophene hydride was found to be anisotropic, with an elastic modulus of 131 N m -1 and a high tensile strength of 19.9 N m -1 along the armchair direction. Notably, it was shown that by applying mechanical loading the metallic electronic character of borophene hydride can be altered to direct band-gap semiconducting, very appealing for application in nanoelectronics. The absorption edge of the imaginary part of the dielectric function was found to occur in the visible range of light for parallel polarization. Finally, it was estimated that this novel 2D structure at room temperature can exhibit high thermal conductivities of 335 W mK -1 and 293 W mK -1 along the zigzag and armchair directions, respectively. Our study confirms that borophene hydride shows an outstanding combination of interesting mechanical, electronic, optical and thermal conduction properties, which are promising for the design of novel nanodevices.

Controlled optical properties via chemical composition tuning in molybdenum-incorporated β-Ga2O3 nanocrystalline films

NASA Astrophysics Data System (ADS)

Battu, Anil K.; Manandhar, S.; Shutthanandan, V.; Ramana, C. V.

2017-09-01

An approach is presented to design refractory-metal incorporated Ga2O3-based materials with controlled structural and optical properties. The molybdenum (Mo)-content in Ga2O3 was varied from 0 to 11 at% in the sputter-deposited Ga-Mo-O films. Molybdenum was found to significantly affect the structure and optical properties. While low Mo-content (≤4 at%) results in the formation of single-phase (β-Ga2O3), higher Mo-content results in amorphization. Chemically-induced band gap variability (Eg ∼ 1 eV) coupled with structure-modification indicates the electronic-structure changes in Ga-Mo-O. The linear relationship between chemical-composition and optical properties suggests that tailoring the optical-quality and performance of Ga-Mo-O films is possible by tuning the Mo-content.

Controlled optical properties via chemical composition tuning in molybdenum-incorporated β-Ga 2 O 3 nanocrystalline films

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

Battu, Anil K.; Manandhar, S.; Shutthanandan, V.

An approach is presented to design refractory-metal incorporated Ga2O3-based materials with controlled structural and optical properties. The molybdenum (Mo)-content in Ga2O3 was varied from 0 to 11 at% in the sputter-deposited Ga-Mo-O films. Molybdenum was found to significantly affect the structure and optical properties. While low Mo-content (≤4 at%) results in the formation of single-phase (β-Ga2O3), higher Mo-content results in amorphization. Chemically-induced band gap variability (Eg~1 eV) coupled with structure-modification indicates the electronic-structure changes in Ga-Mo-O. The linear relationship between chemical-composition and optical properties suggests that tailoring the optical-quality and performance of Ga-Mo-O films is possible by tuning the Mo-content.

Structural, Optical, and Electronic Characterization of Fe-Doped Alumina Nanoparticles

NASA Astrophysics Data System (ADS)

Heiba, Zein K.; Mohamed, Mohamed Bakr; Wahba, Adel Maher; Imam, N. G.

2018-01-01

The effects of iron doping on the structural, optical, and electronic properties of doped alumina have been studied. Single-phase iron-doped alumina Al2- x Fe x O3 ( x = 0.00 to 0.30) nanoparticles were synthesized via citrate-precursor method. Formation of single-phase hexagonal corundum structure with no other separate phases was demonstrated by x-ray diffraction (XRD) analysis and Fourier-transform infrared spectroscopy. The effects of iron doping on the α-Al2O3 structural parameters, viz. atomic coordinates, lattice parameters, crystallite size, and microstrain, were estimated from XRD data by applying the Rietveld profile fitting method. Transmission electron microscopy further confirmed the nanosize nature of the prepared samples with size ranging from 12 nm to 83 nm. The electronic band structure was investigated using density functional theory calculations to explain the decrease in the energy gap of Al2- x Fe x O3 as the amount of Fe was increased. The colored emission peaks in the visible region (blue, red, violet) of the electromagnetic spectrum obtained for the Fe-doped α-Al2O3 nanoparticles suggest their potential application as ceramic nanopigments.

Optical filter including a sub-wavelength periodic structure and method of making

DOEpatents

Kaushik, Sumanth; Stallard, Brian R.

1998-01-01

An optical filter includes a dielectric layer formed within a resonant optical cavity, with the dielectric layer having formed therein a sub-wavelength periodic structure to define, at least in part, a wavelength for transmission of light through the resonant optical cavity. The sub-wavelength periodic structure can be formed either by removing material from the dielectric layer (e.g. by etching through an electron-beam defined mask), or by altering the composition of the layer (e.g. by ion implantation). Different portions of the dielectric layer can be patterned to form one or more optical interference filter elements having different light transmission wavelengths so that the optical filter can filter incident light according to wavelength and/or polarization. For some embodiments, the optical filter can include a detector element in optical alignment with each optical interference filter element to quantify or measure the filtered light for analysis thereof. The optical filter has applications to spectrometry, colorimetry, and chemical sensing.

Optical filter including a sub-wavelength periodic structure and method of making

DOEpatents

Kaushik, S.; Stallard, B.R.

1998-03-10

An optical filter includes a dielectric layer formed within a resonant optical cavity, with the dielectric layer having formed therein a sub-wavelength periodic structure to define, at least in part, a wavelength for transmission of light through the resonant optical cavity. The sub-wavelength periodic structure can be formed either by removing material from the dielectric layer (e.g. by etching through an electron-beam defined mask), or by altering the composition of the layer (e.g. by ion implantation). Different portions of the dielectric layer can be patterned to form one or more optical interference filter elements having different light transmission wavelengths so that the optical filter can filter incident light according to wavelength and/or polarization. For some embodiments, the optical filter can include a detector element in optical alignment with each optical interference filter element to quantify or measure the filtered light for analysis thereof. The optical filter has applications to spectrometry, colorimetry, and chemical sensing. 17 figs.

Room temperature synthesis of Cu₂O nanospheres: optical properties and thermal behavior.

PubMed

Nunes, Daniela; Santos, Lídia; Duarte, Paulo; Pimentel, Ana; Pinto, Joana V; Barquinha, Pedro; Carvalho, Patrícia A; Fortunato, Elvira; Martins, Rodrigo

2015-02-01

The present work reports a simple and easy wet chemistry synthesis of cuprous oxide (Cu2O) nanospheres at room temperature without surfactants and using different precursors. Structural characterization was carried out by X-ray diffraction, transmission electron microscopy, and scanning electron microscopy coupled with focused ion beam and energy-dispersive X-ray spectroscopy. The optical band gaps were determined from diffuse reflectance spectroscopy. The photoluminescence behavior of the as-synthesized nanospheres showed significant differences depending on the precursors used. The Cu2O nanospheres were constituted by aggregates of nanocrystals, in which an on/off emission behavior of each individual nanocrystal was identified during transmission electron microscopy observations. The thermal behavior of the Cu2O nanospheres was investigated with in situ X-ray diffraction and differential scanning calorimetry experiments. Remarkable structural differences were observed for the nanospheres annealed in air, which turned into hollow spherical structures surrounded by outsized nanocrystals.

Structural, optical, and photoluminescence characterization of electron beam evaporated ZnS/CdSe nanoparticles thin films

NASA Astrophysics Data System (ADS)

Mohamed, S. H.; Ali, H. M.

2011-01-01

Structural, optical, and photoluminescence investigations of ZnS capped with CdSe films prepared by electron beam evaporation are presented. X-ray diffraction analysis revealed that the ZnS/CdSe nanoparticles films contain cubic cadmium selenide and hexagonal zinc sulfide crystals and the ZnS grain sizes increased with increasing ZnS thickness. The refractive index was evaluated in terms of envelope method, which has been suggested by Swanepoel in the transparent region. The refractive index values were found to increase with increasing ZnS thickness. However, the optical band gap and the extinction coefficient were decreased with increasing ZnS thickness. Photoluminescence (PL) investigations revealed the presence of two broad emission bands. The ZnS thickness significantly influenced the PL intensities.

PbSe-Based Colloidal Core/Shell Heterostructures for Optoelectronic Applications

PubMed Central

Zaiats, Gary; Yanover, Diana; Vaxenburg, Roman; Tilchin, Jenya; Sashchiuk, Aldona; Lifshitz, Efrat

2014-01-01

Lead-based (IV–VI) colloidal quantum dots (QDs) are of widespread scientific and technological interest owing to their size-tunable band-gap energy in the near-infrared optical region. This article reviews the synthesis of PbSe-based heterostructures and their structural and optical investigations at various temperatures. The review focuses on the structures consisting of a PbSe core coated with a PbSexS1–x (0 ≤ x ≤ 1) or CdSe shell. The former-type shells were epitaxially grown on the PbSe core, while the latter-type shells were synthesized using partial cation-exchange. The influence of the QD composition and the ambient conditions, i.e., exposure to oxygen, on the QD optical properties, such as radiative lifetime, Stokes shift, and other temperature-dependent characteristics, was investigated. The study revealed unique properties of core/shell heterostructures of various compositions, which offer the opportunity of fine-tuning the QD electronic structure by changing their architecture. A theoretical model of the QD electronic band structure was developed and correlated with the results of the optical studies. The review also outlines the challenges related to potential applications of colloidal PbSe-based heterostructures. PMID:28788244

Study of electron-related intersubband optical properties in three coupled quantum wells wires with triangular transversal section

NASA Astrophysics Data System (ADS)

Tiutiunnyk, A.; Tulupenko, V.; Akimov, V.; Demediuk, R.; Morales, A. L.; Mora-Ramos, M. E.; Radu, A.; Duque, C. A.

2015-11-01

This work concerns theoretical study of confined electrons in a low-dimensional structure consisting of three coupled triangular GaAs/AlxGa1-xAs quantum wires. Calculations have been made in the effective mass and parabolic band approximations. In the calculations a diagonalization method to find the eigenfunctions and eigenvalues of the Hamiltonian was used. A comparative analysis of linear and nonlinear optical absorption coefficients and the relative change in the refractive index was made, which is tied to the intersubband electron transitions.

Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Lu, Hai; Zhang, Xianzhou; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I 4 bar structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I 4 bar structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger.

Extreme electron polaron spatial delocalization in π-conjugated materials

DOE PAGES

Rawson, Jeff; Angiolillo, Paul J.; Therien, Michael J.

2015-10-28

The electron polaron, a spin-1/2 excitation, is the fundamental negative charge carrier in π-conjugated organic materials. Large polaron spatial dimensions result from weak electron-lattice coupling and thus identify materials with unusually low barriers for the charge transfer reactions that are central to electronic device applications. In this paper, we demonstrate electron polarons in π-conjugated multiporphyrin arrays that feature vast areal delocalization. This finding is evidenced by concurrent optical and electron spin resonance measurements, coupled with electronic structure calculations that suggest atypically small reorganization energies for one-electron reduction of these materials. Finally, because the electron polaron dimension can be linked tomore » key performance metrics in organic photovoltaics, light-emitting diodes, and a host of other devices, these findings identify conjugated materials with exceptional optical, electronic, and spintronic properties.« less

Direct optical transitions at K- and H-point of Brillouin zone in bulk MoS2, MoSe2, WS2, and WSe2

NASA Astrophysics Data System (ADS)

Kopaczek, J.; Polak, M. P.; Scharoch, P.; Wu, K.; Chen, B.; Tongay, S.; Kudrawiec, R.

2016-06-01

Modulated reflectance (contactless electroreflectance (CER), photoreflectance (PR), and piezoreflectance (PzR)) has been applied to study direct optical transitions in bulk MoS2, MoSe2, WS2, and WSe2. In order to interpret optical transitions observed in CER, PR, and PzR spectra, the electronic band structure for the four crystals has been calculated from the first principles within the density functional theory for various points of Brillouin zone including K and H points. It is clearly shown that the electronic band structure at H point of Brillouin zone is very symmetric and similar to the electronic band structure at K point, and therefore, direct optical transitions at H point should be expected in modulated reflectance spectra besides the direct optical transitions at the K point of Brillouin zone. This prediction is confirmed by experimental studies of the electronic band structure of MoS2, MoSe2, WS2, and WSe2 crystals by CER, PR, and PzR spectroscopy, i.e., techniques which are very sensitive to critical points of Brillouin zone. For the four crystals besides the A transition at K point, an AH transition at H point has been observed in CER, PR, and PzR spectra a few tens of meV above the A transition. The spectral difference between A and AH transition has been found to be in a very good agreement with theoretical predictions. The second transition at the H point of Brillouin zone (BH transition) overlaps spectrally with the B transition at K point because of small energy differences in the valence (conduction) band positions at H and K points. Therefore, an extra resonance which could be related to the BH transition is not resolved in modulated reflectance spectra at room temperature for the four crystals.

Structural and optical properties of Sb65Se35-xGex thin films

NASA Astrophysics Data System (ADS)

Saleh, S. A.; Al-Hajry, A.; Ali, H. M.

2011-07-01

Sb65Se35-xGex (x=0-20 at.%) thin films, prepared by the electron beam evaporation technique on ultrasonically cleaned glass substrates at 300 K, were investigated. The amorphous structure of the thin films was confirmed by x-ray diffraction analysis. The structure was deduced from the Raman spectra measured for all germanium contents in the Sb-Se-Ge matrix. The absorption coefficient (α) of the films was determined by optical transmission measurements. The compositional dependence of the optical band gap is discussed in light of topological and chemical ordered network models.

Structural and Optical Characteristics of Metamorphic Bulk InAsSb

DTIC Science & Technology

2014-01-01

0.815 0.820 0.825 InAsSb 5 /a ⊥ ( Å ) 3√2/a|| (Å) 0.25 0.40 0.75 1.3 1.5 1.8 2.2 hkl = 335 GaSb Structural and Optical Characteristics of Metamorphic...Conduction- and Valence- Band Energies in Bulk InAs1−xSbx and Type II InAs1−xSbx/InAs Strained-Layer Superlattices”, J. of Electron. Mater., 42, 918...0188 3. DATES COVERED (From - To) - UU UU UU UU Approved for public release; distribution is unlimited. Structural and Optical Characteristics of

First-Principles Calculations of Structural, Electronic and Optical Properties of Ternary Semiconductor Alloys ZAs x Sb1- x ( Z = B, Al, Ga, In)

NASA Astrophysics Data System (ADS)

Bounab, S.; Bentabet, A.; Bouhadda, Y.; Belgoumri, Gh.; Fenineche, N.

2017-08-01

We have investigated the structural and electronic properties of the BAs x Sb 1- x , AlAs x Sb 1- x , GaAs x Sb 1- x and InAs x Sb 1- x semiconductor alloys using first-principles calculations under the virtual crystal approximation within both the density functional perturbation theory and the pseudopotential approach. In addition the optical properties have been calculated by using empirical methods. The ground state properties such as lattice constants, both bulk modulus and derivative of bulk modulus, energy gap, refractive index and optical dielectric constant have been calculated and discussed. The obtained results are in reasonable agreement with numerous experimental and theoretical data. The compositional dependence of the lattice constant, bulk modulus, energy gap and effective mass of electrons for ternary alloys show deviations from Vegard's law where our results are in agreement with the available data in the literature.

Electronic structure and optical properties of CuAlO2 under biaxial strain.

PubMed

Ghosh, C K; Sarkar, D; Mitra, M K; Chattopadhyay, K K

2012-06-13

An ab initio calculation has been carried out to investigate the biaxial strain ( - 10.71% < ε < 9.13%) effect on elastic, electronic and optical properties of CuAlO(2). All the elastic constants (c(11), c(12), c(13), c(33)) except c(44) decrease (increase) during tensile (compressive) strain. The band gap is found to decrease in the presence of tensile as well as compressive strain. The relative decrease of the band gap is asymmetric with respect to the sign of the strain. Significant differences between the parallel and perpendicular components of the dielectric constant and the optical properties have been observed due to anisotropic crystal structure. It is further noticed that these properties are easily tunable by strain. Importantly, the collective oscillation of the valence electrons has been identified for light polarized perpendicular to the c-axis. From calculations, it is clear that the tensile strain can enhance the hole mobility as well as the transparency of CuAlO(2).

Electronic structure and optical properties of CuAlO2 under biaxial strain

NASA Astrophysics Data System (ADS)

Ghosh, C. K.; Sarkar, D.; Mitra, M. K.; Chattopadhyay, K. K.

2012-06-01

An ab initio calculation has been carried out to investigate the biaxial strain ( - 10.71% < ɛ < 9.13%) effect on elastic, electronic and optical properties of CuAlO2. All the elastic constants (c11, c12, c13, c33) except c44 decrease (increase) during tensile (compressive) strain. The band gap is found to decrease in the presence of tensile as well as compressive strain. The relative decrease of the band gap is asymmetric with respect to the sign of the strain. Significant differences between the parallel and perpendicular components of the dielectric constant and the optical properties have been observed due to anisotropic crystal structure. It is further noticed that these properties are easily tunable by strain. Importantly, the collective oscillation of the valence electrons has been identified for light polarized perpendicular to the c-axis. From calculations, it is clear that the tensile strain can enhance the hole mobility as well as the transparency of CuAlO2.

Pressure-induced elastic, electronic and optical properties of Ba(Mg1/3Nb2/3)O3 using first principles calculations

NASA Astrophysics Data System (ADS)

Islam, A. K. M. Farid Ul; Liton, M. N. H.; Anowar, M. G. M.

2018-06-01

The pressure dependent mechanical stability, electronic structure and optical properties of Ba(Mg1/3Nb2/3)O3 (BMN) perovskite have been investigated in the framework of the density functional theory. Geometry optimization shows that the BMN possesses more compressibility along c-axis. The dependency of the elastic constants, the aggregated elastic moduli (B, G) and the elastic anisotropy on pressure has also been studied. BMN shows brittle character at ambient pressure but it becomes ductile, and also stiffer and anisotropic nature due to external pressure. Electronic structure indicates the conversion of indirect to direct band gap with increasing pressure. Dominated ionic character of BMN is confirmed from the bond population analysis. By analyzing the optical spectra, a red shift at the band edge is observed in the visible range indicating the band gap tuning. It is seen that the static dielectric constant increases with pressure.

Effect of replacing Sn4+ ions by Zn2+ ions on structural, optical and magnetic properties of SnO2 nanoparticles

NASA Astrophysics Data System (ADS)

Selvi, E. Thamarai; Sundar, S. Meenakshi

2017-05-01

This paper highlights on the consequence of replacing tetravalent Sn4+ ions of the SnO2 by divalent Zn2+ ions on their structural, optical, and magnetic properties. Samples of Sn1- x Zn x O2 with x = 0, 0.01, 0.02, 0.03, and 0.04 were synthesized using microwave irradiated solvothermal process. The X-ray powder diffraction patterns reveal the rutile tetragonal phase of all doped SnO2 samples with no secondary phases. The transmission electron microscopy results show the formation of spherical nanoparticles of size 10-30 nm. Morphological changes were observed by scanning electron microscopy. The functional groups were investigated using Fourier transform infrared spectroscopy studies. Optical studies were carried by UV-Vis spectroscopy and fluorescence spectroscopy. Electron paramagnetic resonance was used to calculate the Lande splitting factor ` g'. The magnetic properties using vibrating sample magnetometer exhibit room temperature ferromagnetism for all the samples.

International Seminar on Laser and Opto-Electronic Technology in Industry: State-of-the-Art Review, Xiamen, People's Republic of China, June 25-28, 1986, Proceedings

NASA Astrophysics Data System (ADS)

Ke, Jingtang; Pryputniewicz, Ryszard J.

Various papers on the state of the art in laser and optoelectronic technology in industry are presented. Individual topics addressed include: wavelength compensation for holographic optical element, optoelectronic techniques for measurement and inspection, new optical measurement methods in Western Europe, applications of coherent optics at ISL, imaging techniques for gas turbine development, the Rolls-Royce experience with industrial holography, panoramic holocamera for tube and borehole inspection, optical characterization of electronic materials, optical strain measurement of rotating components, quantitative interpretation of holograms and specklegrams, laser speckle technique for hydraulic structural model test, study of holospeckle interferometry, common path shearing fringe scanning interferometer, and laser interferometry applied to nondestructive testing of tires.

Optical analysis of high power free electron laser resonators

NASA Astrophysics Data System (ADS)

Knapp, C. E.; Viswanathan, V. K.; Appert, Q. D.; Bender, S. C.; McVey, B. D.

1987-06-01

The first part of this paper briefly describes the optics code used at Los Alamos National Laboratory to do optical analyses of various components of a free electron laser. The body of the paper then discusses the recent results in modeling low frequency gratings and ripple on the surfaces of liquid-cooled mirrors. The ripple is caused by structural/thermal effects in the mirror surface due to heating by optical absorption in high power resonators. Of interest is how much ripple can be permitted before diffractive losses or optical mode distortions become unacceptable. Preliminary work is presented involving classical diffraction problems to support the ripple study. The limitations of the techniques are discussed and the results are compared to experimental results where available.

Electronic and optical properties of antiferromagnetic iron doped NiO - A first principles study

NASA Astrophysics Data System (ADS)

Petersen, John E.; Twagirayezu, Fidele; Scolfaro, Luisa M.; Borges, Pablo D.; Geerts, Wilhelmus J.

2017-05-01

Antiferromagnetic NiO is a candidate for next generation high-speed and scaled RRAM devices. Here, electronic and optical properties of antiferromagnetic NiO: Fe 25% in the rock salt structure are studied and compared to intrinsic NiO. From density of states and complex dielectric function analysis, the first optical transition is found to be at lower frequency than intrinsic NiO due to an Fe impurity level being the valence band maximum. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for Fe-doped NiO are compared to those of intrinsic NiO, and notable differences are analyzed. The electronic component of the static dielectric constant of NiO: Fe 25% is calculated to be about 2% less than that of intrinsic NiO.

Subsurface Growth Of Silicide Structures In Silicon

NASA Technical Reports Server (NTRS)

Fathauer, Robert W.; George, Thomas; Pike, William T.; Schowalter, Leo

1993-01-01

Technique shows promise for fabrication of novel electronic, optoelectronic, and electro-optical devices. Experiments demonstrated feasibility of growing microscopic single-crystal CoSi2 structures beneath surfaces of Si substrates.

Tuning the electronic and optical properties of hexagonal boron-nitride nanosheet by inserting graphene quantum dots

NASA Astrophysics Data System (ADS)

Ding, Yi-Min; Shi, Jun-Jie; Zhang, Min; Wu, Meng; Wang, Hui; Cen, Yu-Lang; Pan, Shu-Hang; Guo, Wen-Hui

2018-02-01

It is difficult to integrate two-dimensional (2D) graphene and hexagonal boron-nitride (h-BN) in optoelectronic nanodevices, due to the semi-metal and insulator characteristic of graphene and h-BN, respectively. Using the state-of-the-art first-principles calculations based on many-body perturbation theory, we investigate the electronic and optical properties of h-BN nanosheet embedded with graphene dots. We find that C atom impurities doped in h-BN nanosheet tend to phase-separate into graphene quantum dots (QD), and BNC hybrid structure, i.e. a graphene dot within a h-BN background, can be formed. The band gaps of BNC hybrid structures have an inverse relationship with the size of graphene dot. The calculated optical band gaps for BNC structures vary from 4.71 eV to 3.77 eV, which are much smaller than that of h-BN nanosheet. Furthermore, the valence band maximum is located in C atoms bonded to B atoms and conduction band minimum is located in C atoms bonded to N atoms, which means the electron and hole wave functions are closely distributed around the graphene dot. The bound excitons, localized around the graphene dot, determine the optical spectra of the BNC hybrid structures, in which the exciton binding energies decrease with increase in the size of graphene dots. Our results provide an important theoretical basis for the design and development of BNC-based optoelectronic nanodevices.

Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

NASA Astrophysics Data System (ADS)

Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.; Ramana, Chintalapalle V.

2016-12-01

In this work, we investigated theoretically the role of oxygen vacancies on the electronic and optical properties of cubic, γ-monoclinic, and tetragonal phases of tungsten oxide (WO3) thin films. Following the examination of structural properties and stability of the bulk tungsten oxide polymorphs, we analyzed band structures and optical properties, applying density functional theory (DFT) and GW (Green's (G) function approximation with screened Coulomb interaction (W)) methods. Careful benchmarking of calculated band gaps demonstrated the importance of using a range-separated functional, where results for the pristine room temperature γ-monoclinic structure indicated agreement with experiment. Further, modulation of the band gap for WO3 structures with oxygen vacancies was quantified. Dielectric functions for cubic WO3, calculated at both the single-particle, essentially time-dependent DFT, as well as many-body GW-Bethe-Salpeter equation levels, indicated agreement with experimental data for pristine WO3. Interestingly, we found that introducing oxygen vacancies caused appearance of lower energy absorptions. A smaller refractive index was indicated in the defective WO3 structures. These predictions could lead to further experiments aimed at tuning the optical properties of WO3 by introducing oxygen vacancies, particularly for the lower energy spectral region.

Optical and electronic properties of SO2 molecule adsorbed on Si-doped (8, 0) boron nitride nanotube

NASA Astrophysics Data System (ADS)

Guo, Shuang-Shuang; Wei, Xiu-Mei; Zhang, Jian-Min; Zhu, Gang-Qiang; Guo, Wan-Jin

2016-09-01

The study of the optical properties of pristine BNNT, Si-doped BNNTs and SO2 molecule adsorption on Si-doped BNNTs is that, to our knowledge, few relevant research have ever been found. In this paper, the adsorption behaviors of Sulfur dioxide (SO2) molecule on Si-doped Boron nitride nanotubes (BNNTs) are investigated applying the first-principles calculations. The main contribution of this paper is that the foremost investigation for the optical properties of the pristine BNNT, Si-doped BNNTs and SO2 adsorption on Si-doped BNNTs. Additionally, the electronic properties and the structural properties are also presented. In our calculations of optical properties, the dielectric constant, the refractive index and the absorption coefficient are obtained. Comparing the pristine BNNT, our results indicate that, the blue-shifts (in the main peaks of the dielectric constant of SiB -BNNT and SO2-SiB -BNNT), and the red-shifts (in the main peaks of the refractive index of SiN -BNNT and SO2-SiN -BNNT) are appeared. Under these conditions, Si-doped BNNT and Si-doped BNNT with SO2 adsorption, the gaps are reduced both for the speculated optical band gaps and the electronic structure band gaps.

The under-pressure behaviour of mechanical, electronic and optical properties of calcium titanate and its ground state thermoelectric response

NASA Astrophysics Data System (ADS)

Noor, N. A.; Alay-e-Abbas, S. M.; Hassan, M.; Mahmood, I.; Alahmed, Z. A.; Reshak, A. H.

2017-08-01

In this study, the elastic, electronic, optical and thermoelectric properties of CaTiO3 perovskite oxide have been investigated using first-principles calculations. The generalised gradient approximation (GGA) has been employed for evaluating structural and elastic properties, while the modified Becke Johnson functional is used for studying the optical response of this compound. In addition to ground state physical properties, we also investigate the effects of pressure (0, 30, 60, 90 and 120 GPa) on the electronic structure of CaTiO3. The application of pressure from 0 to 90 GPa shows that the indirect band gap (Γ-M) of CaTiO3 increases with increasing pressure and at 120 GPa it spontaneously decreases transforming cubic CaTiO3 to a direct (Γ-Γ) band gap material. The complex dielectric function and some optical parameters are also investigated under the application of pressures. All the calculated optical properties have been found to exhibit a shift to the higher energies with the increase of applied pressure suggesting potential optoelectronic device applications of CaTiO3. The thermoelectric properties of CaTiO3 have been computed at 0 GPa in terms of electrical conductivity, thermal conductivity and Seebeck coefficient.

Fine structure and optical pumping of spins in individual semiconductor quantum dots

NASA Astrophysics Data System (ADS)

Bracker, Allan S.; Gammon, Daniel; Korenev, Vladimir L.

2008-11-01

We review spin properties of semiconductor quantum dots and their effect on optical spectra. Photoluminescence and other types of spectroscopy are used to probe neutral and charged excitons in individual quantum dots with high spectral and spatial resolution. Spectral fine structure and polarization reveal how quantum dot spins interact with each other and with their environment. By taking advantage of the selectivity of optical selection rules and spin relaxation, optical spin pumping of the ground state electron and nuclear spins is achieved. Through such mechanisms, light can be used to process spins for use as a carrier of information.

Crystal structure of Au25(SePh)18 nanoclusters and insights into their electronic, optical and catalytic properties

NASA Astrophysics Data System (ADS)

Song, Yongbo; Zhong, Juan; Yang, Sha; Wang, Shuxin; Cao, Tiantian; Zhang, Jun; Li, Peng; Hu, Daqiao; Pei, Yong; Zhu, Manzhou

2014-10-01

The crystal structure of selenolate-capped Au25(SePh)18- nanoclusters has been unambiguously determined for the first time, and provides a solid basis for a deeper understanding of the structure-property relationships. The selenolate-capped Au25 cluster shows noticeable differences from the previously reported Au25(SCH2CH2Ph)18- counterpart, albeit both share the icosahedral Au13 core and semi-ring Au2(SeR)3 or Au2(SR)3 motifs. Distinct differences in the electronic structure and optical, catalytic and electrochemical properties are revealed by the coupling experiments with density functional theory (TD-DFT) calculations. Overall, the successful determination of the Au25(SePh)18- structure removes any ambiguity about its structure, and comparison with the thiolated Au25 counterpart helps us to further understand how the ligands affect the properties of the nanocluster.The crystal structure of selenolate-capped Au25(SePh)18- nanoclusters has been unambiguously determined for the first time, and provides a solid basis for a deeper understanding of the structure-property relationships. The selenolate-capped Au25 cluster shows noticeable differences from the previously reported Au25(SCH2CH2Ph)18- counterpart, albeit both share the icosahedral Au13 core and semi-ring Au2(SeR)3 or Au2(SR)3 motifs. Distinct differences in the electronic structure and optical, catalytic and electrochemical properties are revealed by the coupling experiments with density functional theory (TD-DFT) calculations. Overall, the successful determination of the Au25(SePh)18- structure removes any ambiguity about its structure, and comparison with the thiolated Au25 counterpart helps us to further understand how the ligands affect the properties of the nanocluster. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr04631e

Optical properties of armchair (7, 7) single walled carbon nanotubes

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

Gharbavi, K.; Badehian, H., E-mail: hojatbadehian@gmail.com

2015-07-15

Full potential linearized augmented plane waves method with the generalized gradient approximation for the exchange-correlation potential was applied to calculate the optical properties of (7, 7) single walled carbon nanotubes. The both x and z directions of the incident photons were applied to estimate optical gaps, dielectric function, electron energy loss spectroscopies, optical conductivity, optical extinction, optical refractive index and optical absorption coefficient. The results predict that dielectric function, ε (ω), is anisotropic since it has higher peaks along z-direction than x-direction. The static optical refractive constant were calculated about 1.4 (z-direction) and 1.1 (x- direction). Moreover, the electron energymore » loss spectroscopy showed a sharp π electron plasmon peaks at about 6 eV and 5 eV for z and x-directions respectively. The calculated reflection spectra show that directions perpendicular to the tube axis have further optical reflection. Moreover, z-direction indicates higher peaks at absorption spectra in low range energies. Totally, increasing the diameter of armchair carbon nanotubes cause the optical band gap, static optical refractive constant and optical reflectivity to decrease. On the other hand, increasing the diameter cause the optical absorption and the optical conductivity to increase. Moreover, the sharp peaks being illustrated at optical spectrum are related to the 1D structure of CNTs which confirm the accuracy of the calculations.« less

Development of structure in natural silk spinning and poly(vinyl alcohol) hydrogel formation

NASA Astrophysics Data System (ADS)

Willcox, Patricia Jeanene

This research involves the characterization of structure and structure formation in aqueous systems. Particularly, these studies investigate the effect of various processing variables on the structure formation that occurs upon conversion from aqueous solution to fiber or hydrogel. The two processes studied include natural silk fiber spinning and physical gelation of poly(vinyl alcohol), PVOH, in water. The techniques employed combine cryogenic technology for sample preparation and direct observation by transmission electron microscopy with electron diffraction, atomic force microscopy, optical rheometry, X-ray scattering and optical microscopy. In order to explore the full range of structure formation in natural silk spinning, studies are conducted in vivo and in vitro. In vivo structural investigations are accomplished through the cryogenic quenching and subsequent microtoming of live silk-spinning animals, Nephila clavipes (spider) and Bombyx mori (silkworm). Observations made using transmission electron microscopy, electron diffraction and atomic force microscopy indicate a cholesteric liquid crystalline mesophase of aqueous silk fibroin in both species. The mechanism of structure formation in solution is studied in vitro using optical rheometry on aqueous solutions made from regenerated Bombyx mori cocoon silk. Concentrated solutions exhibit birefringence under flow, with a wormlike conformation of the silk molecules in concentrated salt solution. Changes in salt concentration and pH of the aqueous silk solutions result in differing degrees of alignment and aggregation. These results suggest that structural control in the natural silk spinning process is accomplished by chemical manipulation of the electrostatic interactions and hydrogen bonding between chains. Application of cryogenic methods in transmission electron microscopy also provides a unique look at hydration-dependent structures in gels of poly(vinyl alcohol) produced by freeze-thaw processing. Morphologies ranging from circular pores to fibrillar networks are observed in gels formed from aqueous PVOH solutions subjected to cycles of freezing and thawing. These morphologies can be directly associated with the progressive nature of the mechanism of gelation as it proceeds from liquid-liquid phase separation to crystallization with increased cycling. A comparison of the structures produced by cycling and by aging suggests that there is a similarity in structural changes, but a superposition of the effects of cycling and aging is not possible.

Synthesis, crystal and electronic structures and optical properties of (HIm) 2 Hg 3Cl 8 and (HIm)HgI 3 (HIm = imidazolium)

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

Nhalil, Hariharan; Whiteside, Vincent R.; Sellers, Ian R.

Here, we report synthesis, crystal and electronic structures, and optical properties of two new Hg-based zero-dimensional hybrid organic-inorganic halides (HIm)2Hg3Cl8 and (HIm)HgI3 (HIm = imidazolium). (HIm) 2Hg 3Cl 8 crystallizes in the triclinic P-1 space group with a pseudo-layered structure made of organic imidazolium cation layers and anionic inorganic layers containing [Hg 2Cl 6] 2- units and linear [HgCl 2] 0 molecules. (HIm)HgI 3 crystallizes in the monoclinic P2 1/c space group featuring anionic [HgI 3]- units that are surrounded by imidazolium cations. Based on density functional theory calculations, (HIm) 2Hg 3Cl 8 has an indirect band gap, whereas (HIm)HgImore » 3 has a direct band gap with the measured onsets of optical absorption at 3.43 and 2.63 eV, respectively. (HIm) 2Hg 3Cl 8 and (HIm)HgI 3 are broadband light emitters with broad photoluminescence peaks centered at 548 nm (2.26 eV) and 582 nm (2.13 eV), respectively. In conclusion, following the crystal and electronic structure considerations, the PL peaks are assigned to self-trapped excitons.« less

Germanene on single-layer ZnSe substrate: novel electronic and optical properties.

PubMed

Ye, H Y; Hu, F F; Tang, H Y; Yang, L W; Chen, X P; Wang, L G; Zhang, G Q

2018-06-01

In this work, the structural, electronic and optical properties of germanene and ZnSe substrate nanocomposites have been investigated using first-principles calculations. We found that the large direct-gap ZnSe semiconductors and zero-gap germanene form a typical orbital hybridization heterostructure with a strong binding energy, which shows a moderate direct band gap of 0.503 eV in the most stable pattern. Furthermore, the heterostructure undergoes semiconductor-to-metal band gap transition when subjected to external out-of-plane electric field. We also found that applying external strain and compressing the interlayer distance are two simple ways of tuning the electronic structure. An unexpected indirect-direct band gap transition is also observed in the AAII pattern via adjusting the interlayer distance. Quite interestingly, the calculated results exhibit that the germanene/ZnSe heterobilayer structure has perfect optical absorption in the solar spectrum as well as the infrared and UV light zones, which is superior to that of the individual ZnSe substrate and germanene. The staggered interfacial gap and tunability of the energy band structure via interlayer distance and external electric field and strain thus make the germanene/ZnSe heterostructure a promising candidate for field effect transistors (FETs) and nanoelectronic applications.

Electronic, magnetic and optical properties of B, C, N and F doped MgO monolayer

NASA Astrophysics Data System (ADS)

Moghadam, A. Dashti; Maskane, P.; Esfandiari, S.

2018-06-01

MgO as one of the alkaline earth oxides has various applications in industry. In this work, we aim to investigate the electronic, optical and magnetic properties of MgO monolayers. Furthermore, monolayer structures with substituted B, N, C and F atoms instead of O atom are studied. These results indicate that MgO layer has possessed potential application in optoelectronic and spintronic nano-devices.

Hierarchical super-structure identified by polarized light microscopy, electron microscopy and nanoindentation: Implications for the limits of biological control over the growth mode of abalone sea shells

PubMed Central

2012-01-01

Background Mollusc shells are commonly investigated using high-resolution imaging techniques based on cryo-fixation. Less detailed information is available regarding the light-optical properties. Sea shells of Haliotis pulcherina were embedded for polishing in defined orientations in order to investigate the interface between prismatic calcite and nacreous aragonite by standard materialographic methods. A polished thin section of the interface was prepared with a defined thickness of 60 μm for quantitative birefringence analysis using polarized light and LC-PolScope microscopy. Scanning electron microscopy images were obtained for comparison. In order to study structural-mechanical relationships, nanoindentation experiments were performed. Results Incident light microscopy revealed a super-structure in semi-transparent regions of the polished cross-section under a defined angle. This super-structure is not visible in transmitted birefringence analysis due to the blurred polarization of small nacre platelets and numerous organic interfaces. The relative orientation and homogeneity of calcite prisms was directly identified, some of them with their optical axes exactly normal to the imaging plane. Co-oriented "prism colonies" were identified by polarized light analyses. The nacreous super-structure was also visualized by secondary electron imaging under defined angles. The domains of the super-structure were interpreted to consist of crystallographically aligned platelet stacks. Nanoindentation experiments showed that mechanical properties changed with the same periodicity as the domain size. Conclusions In this study, we have demonstrated that insights into the growth mechanisms of nacre can be obtained by conventional light-optical methods. For example, we observed super-structures formed by co-oriented nacre platelets as previously identified using X-ray Photo-electron Emission Microscopy (X-PEEM) [Gilbert et al., Journal of the American Chemical Society 2008, 130:17519–17527]. Polarized optical microscopy revealed unprecedented super-structures in the calcitic shell part. This bears, in principle, the potential for in vivo studies, which might be useful for investigating the growth modes of nacre and other shell types. PMID:22967319

Reprint of: Atmospheric scanning electron microscope observes cells and tissues in open medium through silicon nitride film.

PubMed

Nishiyama, Hidetoshi; Suga, Mitsuo; Ogura, Toshihiko; Maruyama, Yuusuke; Koizumi, Mitsuru; Mio, Kazuhiro; Kitamura, Shinichi; Sato, Chikara

2010-11-01

Direct observation of subcellular structures and their characterization is essential for understanding their physiological functions. To observe them in open environment, we have developed an inverted scanning electron microscope with a detachable, open-culture dish, capable of 8 nm resolution, and combined with a fluorescence microscope quasi-simultaneously observing the same area from the top. For scanning electron microscopy from the bottom, a silicon nitride film window in the base of the dish maintains a vacuum between electron gun and open sample dish while allowing electrons to pass through. Electrons are backscattered from the sample and captured by a detector under the dish. Cells cultured on the open dish can be externally manipulated under optical microscopy, fixed, and observed using scanning electron microscopy. Once fine structures have been revealed by scanning electron microscopy, their component proteins may be identified by comparison with separately prepared fluorescence-labeled optical microscopic images of the candidate proteins, with their heavy-metal-labeled or stained ASEM images. Furthermore, cell nuclei in a tissue block stained with platinum-blue were successfully observed without thin-sectioning, which suggests the applicability of this inverted scanning electron microscope to cancer diagnosis. This microscope visualizes mesoscopic-scale structures, and is also applicable to non-bioscience fields including polymer chemistry. Copyright © 2010 Elsevier Inc. All rights reserved.

Starch-assisted synthesis and optical properties of ZnS nanoparticles

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

Tian, Xiuying, E-mail: xiuyingt@yahoo.com; Wen, Jin; Wang, Shumei

Highlights: • ZnS spherical nanostructure was prepared via starch-assisted method. • The crystalline lattice structure, morphologies, chemical and optical properties of ZnS nanoparticles. • The forming mechanism of ZnS nanoparticles. • ZnS spherical nano-structure can show blue emission at 460–500 nm. - Abstract: ZnS nanoparticles are fabricated via starch-assisted method. The effects of different starch amounts on structure and properties of samples are investigated, and the forming mechanism of ZnS nanoparticles is discussed. By X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) and selected area electron diffraction (SAED), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), ultraviolet–visible (UV–vis)more » spectroscopy and fluorescence (FL) spectrometer, their phases, crystalline lattice structure, morphologies, chemical and optical properties are characterized. The results show that ZnS has polycrystalline spherical structure with the mean diameter of 130 nm. Sample without starch reveals irregular aggregates with particle size distribution of 0.5–2 μm. The band gap value of ZnS is 3.97 eV. The chemical interaction exists between starch molecules and ZnS nanoparticles by hydrogen bonds. The stronger FL emission peaks of ZnS synthesized with starch, indicate a larger content of sulfur vacancies or defects than ZnS synthesized without starch.« less

Structural and Thermal Disorder of Solution-Processed CH3NH3PbBr3 Hybrid Perovskite Thin Films.

PubMed

Wolf, Christoph; Kim, Joo-Sung; Lee, Tae-Woo

2017-03-29

We extracted the electronic disorder energy of the organic-inorganic lead-halide hybrid perovskite CH 3 NH 3 PbBr 3 from temperature-dependent absorption data. We showed that the disorder at room temperature is ∼30 meV and is due to strong electron-phonon coupling with the longitudinal-optical mode of energy 16 meV. This mode can be attributed to longitudinal-optical phonons of the inorganic PbBr 6 frame; this conclusion highlights the polaronic nature of electronic excitations in CH 3 NH 3 PbBr 3 . We showed that structural disorder is of the same impact as thermal disorder. A temperature-dependence of the exciton binding energy was observed close to the orthorhombic-to-tetragonal phase-transition temperature.

Large-angle illumination STEM: Toward three-dimensional atom-by-atom imaging

DOE PAGES

Ishikawa, Ryo; Lupini, Andrew R.; Hinuma, Yoyo; ...

2014-11-26

To completely understand and control materials and their properties, it is of critical importance to determine their atomic structures in all three dimensions. Recent revolutionary advances in electron optics – the inventions of geometric and chromatic aberration correctors as well as electron source monochromators – have provided fertile ground for performing optical depth sectioning at atomic-scale dimensions. In this study we theoretically demonstrate the imaging of top/sub-surface atomic structures and identify the depth of single dopants, single vacancies and the other point defects within materials by large-angle illumination scanning transmission electron microscopy (LAI-STEM). The proposed method also allows us tomore » measure specimen properties such as thickness or three-dimensional surface morphology using observations from a single crystallographic orientation.« less

Optical absorption in degenerately doped semiconductors: Mott transition or Mahan excitons?

NASA Astrophysics Data System (ADS)

Schleife, André.; Rödl, Claudia; Hannewald, Karsten; Bechstedt, Friedhelm

2012-02-01

In the exploration of material properties, parameter-free calculations are a modern, sophisticated complement to cutting-edge experimental techniques. Ab-initio calculations are now capable of providing a deep understanding of the interesting physics underlying the electronic structure and optical absorption, e.g., of the transparent conductive oxides. Due to electron doping, these materials are conductive even though they have wide fundamental band gaps. The degenerate electron gas in the lowest conduction-band states drastically modifies the Coulomb interaction between the electrons and, hence, the optical properties close to the absorption edge. We describe these effects by developing an ab-initio technique which captures also the Pauli blocking and the Fermi-edge singularity at the optical absorption onset, that occur in addition to quasiparticle and excitonic effects. We answer the question whether free carriers induce an excitonic Mott transition or trigger the evolution of Wannier-Mott excitons into Mahan excitons. The prototypical n-type zinc oxide is studied as an example.

Optical properties of body-centered tetragonal C4: Insights from many-body perturbation and time-dependent density functional theories

NASA Astrophysics Data System (ADS)

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2018-04-01

We study the electronic structure and optical properties of a body-centered tetragonal phase of carbon (bct-C4) within the framework of time-dependent density functional theory and Bethe-Salpeter equation. The results indicate that the optical properties of bct-C4 are strongly affected by the electron-hole interaction. It is demonstrated that the long-range corrected exchange-correlation kernels could fairly reproduce the Bethe-Salpeter equation results. The effective carrier number reveals that at energies above 30 eV, the excitonic effects are not dominant any more and that the optical transitions originate mainly from electronic excitations. The emerged peaks in the calculated electron energy loss spectra are discussed in terms of plasmon excitations and interband transitions. The results of the research indicate that bct-C4 is an indirect wide-band-gap semiconductor, which is transparent in the visible region and opaque in the ultraviolet spectral range.

Nonlocal Electron Coherence in MoS2 Flakes Correlated through Spatial Self Phase Modulation

NASA Astrophysics Data System (ADS)

Wu, Yanling; Wu, Qiong; Sun, Fei; Tian, Yichao; Zuo, Xu; Meng, Sheng; Zhao, Jimin

2015-03-01

Electron coherence among different flake domains of MoS2 has been generated using ultrafast or continuous wave laser beams. Such electron coherence generates characteristic far-field diffraction patterns through a purely coherent nonlinear optical effect--spatial self-phase modulation (SSPM). A wind-chime model is developed to describe the establishment of the electron coherence through correlating the photo-excited electrons among different flakes using coherent light. Owing to its finite gap band structure, we find different mechanisms, including two-photon processes, might be responsible for the SSPM in MoS2 [with a large nonlinear dielectric susceptibility χ (3) = 1.6 × 10-9 e.s.u. (SI: 2.23 × 10-17 m2/V2) per layer]. Finally, we realized all optical switching based on SSPM, demonstrating that the electron coherence generation we report here is a ubiquitous property of layered quantum materials, by which novel optical applications are accessible. National Natural Science Foundation of China (11274372).

Multi-field electron emission pattern of 2D emitter: Illustrated with graphene

NASA Astrophysics Data System (ADS)

Luo, Ma; Li, Zhibing

2016-11-01

The mechanism of laser-assisted multi-field electron emission of two-dimensional emitters is investigated theoretically. The process is basically a cold field electron emission but having more controllable components: a uniform electric field controls the emission potential barrier, a magnetic field controls the quantum states of the emitter, while an optical field controls electron populations of specified quantum states. It provides a highly orientational vacuum electron line source whose divergence angle over the beam plane is inversely proportional to square root of the emitter height. Calculations are carried out for graphene with the armchair emission edge, as a concrete example. The rate equation incorporating the optical excitation, phonon scattering, and thermal relaxation is solved in the quasi-equilibrium approximation for electron population in the bands. The far-field emission patterns, that inherit the features of the Landau bands, are obtained. It is found that the optical field generates a characteristic structure at one wing of the emission pattern.

Controlled optical properties via chemical composition tuning in molybdenum-incorporated β-Ga 2O 3 nanocrystalline films

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

Battu, Anil K.; Manandhar, S.; Shutthanandan, V.

Here, an approach is presented to design refractory-metal incorporated Ga 2O 3-based materials with controlled structural and optical properties. The molybdenum (Mo)-content in Ga 2O 3 was varied from 0 to 11 at% in the sputter-deposited Ga-Mo-O films. Molybdenum was found to significantly affect the structure and optical properties. While low Mo-content (≤4 at%) results in the formation of single-phase (β-Ga 2O 3), higher Mo-content results in amorphization. Chemically-induced band gap variability (E g ~ 1 eV) coupled with structure-modification indicates the electronic-structure changes in Ga-Mo-O. The linear relationship between chemical-composition and optical properties suggests that tailoring the optical-quality andmore » performance of Ga-Mo-O films is possible by tuning the Mo-content.« less

Controlled optical properties via chemical composition tuning in molybdenum-incorporated β-Ga 2O 3 nanocrystalline films

DOE PAGES

Battu, Anil K.; Manandhar, S.; Shutthanandan, V.; ...

2017-07-01

Here, an approach is presented to design refractory-metal incorporated Ga 2O 3-based materials with controlled structural and optical properties. The molybdenum (Mo)-content in Ga 2O 3 was varied from 0 to 11 at% in the sputter-deposited Ga-Mo-O films. Molybdenum was found to significantly affect the structure and optical properties. While low Mo-content (≤4 at%) results in the formation of single-phase (β-Ga 2O 3), higher Mo-content results in amorphization. Chemically-induced band gap variability (E g ~ 1 eV) coupled with structure-modification indicates the electronic-structure changes in Ga-Mo-O. The linear relationship between chemical-composition and optical properties suggests that tailoring the optical-quality andmore » performance of Ga-Mo-O films is possible by tuning the Mo-content.« less

Why P/OF should look for evidences of over-dense structures in solar flare hard X-ray sources

NASA Technical Reports Server (NTRS)

Neidig, D. F.; Kane, S. R.; Love, J. J.; Cliver, E. W.

1986-01-01

White-light and hard X-ray (HXR) observations of two white-light flares (WLFs) show that if the radiative losses in the optical continuum are powered by fast electrons directly heating the WLF source, then the column density constraints imposed by the finite range of the electrons requires that the WLF consist of an over-dense region in the chromosphere, with density exceeding 10 to the 14th power/cu cm. Thus, we recommend that P/OF search for evidences of over-dense structures in HXR images obtained simultaneously with optical observations of flares.

Investigation of structural, electronic, elastic and optical properties of Cd1-x-yZnxHgyTe alloys

NASA Astrophysics Data System (ADS)

Tamer, M.

2016-06-01

Structural, optical and electronic properties and elastic constants of Cd1-x-yZnx HgyTe alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers-Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard's law. It is seen that results obtained from theory and experiments are all in agreement.

AlGaAs/InGaAs/AlGaAs double pulse doped pseudomorphic high electron mobility transistor structures on InGaAs substrates

NASA Astrophysics Data System (ADS)

Hoke, W. E.; Lyman, P. S.; Mosca, J. J.; McTaggart, R. A.; Lemonias, P. J.; Beaudoin, R. M.; Torabi, A.; Bonner, W. A.; Lent, B.; Chou, L.-J.; Hsieh, K. C.

1997-10-01

Double pulse doped AlGaAs/InGaAs/AlGaAs pseudomorphic high electron mobility transistor (PHEMT) structures have been grown on InxGa1-xAs (x=0.025-0.07) substrates using molecular beam epitaxy. A strain compensated, AlGaInAs/GaAs superlattice was used for improved resistivity and breakdown. Excellent electrical and optical properties were obtained for 110-Å-thick InGaAs channel layers with indium concentrations up to 31%. A room temperature mobility of 6860 cm2/V s with 77 K sheet density of 4.0×1012cm-2 was achieved. The InGaAs channel photoluminescence intensity was equivalent to an analogous structure on a GaAs substrate. To reduce strain PHEMT structures with a composite InGaP/AlGaAs Schottky layer were also grown. The structures also exhibited excellent electrical and optical properties. Transmission electron micrographs showed planar channel interfaces for highly strained In0.30Ga0.70As channel layers.

Optical, photonic and optoelectronic properties of graphene, h-NB and their hybrid materials

NASA Astrophysics Data System (ADS)

Wang, Jingang; Ma, Fengcai; Liang, Wenjie; Wang, Rongming; Sun, Mengtao

2017-06-01

Because of the linear dispersion relation and the unique structure of graphene's Dirac electrons, which can be tuned the ultra-wide band, this enables more applications in photonics, electronics and plasma optics. As a substrate, hexagonal boron nitride (h-BN) has an atomic level flat surface without dangling bonds, a weak doping effect and a response in the far ultraviolet area. So the graphene/h-BN heterostructure is very attractive due to its unique optical electronics characteristics. Graphene and h-BN which are stacked in different ways could open the band gap of graphene, and form a moiré pattern for graphene on h-BN and the superlattice in the Brillouin zone, which makes it possible to build photoelectric devices.

Modification of indole by electron-rich atoms and their application in novel electron donor materials

NASA Astrophysics Data System (ADS)

Zhang, Maolin; Qin, Guangjiong; Liu, Jialei; Zhen, Zhen; Fedorchuk, A. A.; Lakshminarayana, G.; Albassam, A. A.; El-Naggar, A. M.; Ozga, Katarzyna; Kityk, I. V.

2017-08-01

Novel nonlinear optical (NLO) chromophore based on 6-(pyrrolidin-1-yl)-1H-indole as the electron donor group was designed and synthesized. The molecular structure of this chromophore was characterized by 1H NMR spectra, 13C NMR spectra, and MS spectra. The delocalized energy level was estimated by UV-Vis. spectra. The thermal property was studied by thermogravimetric analysis (TGA). The poled films containing chromophores ZML-1 with a loading density of 10 wt% in amorphous polycarbonate (APC) afford an average electro-optic (EO) coefficient (r33) of 19 pm/V at 1310 nm. Compared to the reported aniline-based chromophore (r33 = 12 pm/V) analogues, chromophore ZML-1 exhibits enhanced electro-optical activity.

Structure and properties of parts produced by electron-beam additive manufacturing

NASA Astrophysics Data System (ADS)

Klimenov, Vasilii; Klopotov, Anatolii; Fedorov, Vasilii; Abzaev, Yurii; Batranin, Andrey; Kurgan, Kirill; Kairalapov, Daniyar

2017-12-01

The paper deals with the study of structure, microstructure, composition and microhardness of a tube processed by electron-beam additive manufacturing using optical and scanning electron microscopy. The structure and macrodefects of a tube made of Grade2 titanium alloy is studied using the X-ray computed tomography. The principles of layer-by-layer assembly and boundaries after powder sintering are set out in this paper. It is found that the titanium alloy has two phases. Future work will involve methods to improve properties of created parts.

Nematic-driven anisotropic electronic properties of underdoped detwinned Ba(Fe1-xCox)2As2 revealed by optical spectroscopy

NASA Astrophysics Data System (ADS)

Degiorgi, L.

2015-03-01

We collect optical reflectivity data as a function of temperature across the structural tetragonal-to-orthorhombic phase transition at Ts on Ba(Fe1-xCox)2As2 for x = 0, 2.5% and 4.5%, with uniaxial and in-situ tunable applied pressure in order to detwin the sample and to exert on it an external symmetry breaking field. At T =Ts . Moreover, the optical anisotropy gets progressively depleted with increasing Co-content in the underdoped regime, consistent with the doping dependence of the orthorhombicity but contrary to the non-monotonic behavior observed for the dc anisotropy. Our findings bear testimony for an important anisotropy of the electronic structure and thus underscore an electronic polarization upon (pressure) inducing and entering the nematic phase. Work in collaboration with: A. Dusza, C. Mirri, S. Bastelberger, A. Lucarelli (ETH Zurich) and J.H. Chu, H.H. Kuo, I.R. Fisher (Stanford University).

Optical Microscopy Techniques to Inspect for Metallic Whiskers

NASA Technical Reports Server (NTRS)

Brusse, Jay A.

2006-01-01

Metal surface finishes of tin, zinc and cadmium are often applied to electronic components, mechanical hardware and other structures. These finishes sometimes unpredictably may form metal whiskers over periods that can take from hours to months or even many years. The metal whiskers are crystalline structures commonly having uniform cross sectional area along their entire length. Typical whisker dimensions are nominally on the order of only a few microns (um) across while their lengths can extend from a few microns to several millimeters. Metal whiskers pose a reliability hazard to electronic systems primarily as an electrical shorting hazard. The extremely narrow dimensions of metal whiskers can make observation with optical techniques very challenging. The videos herein were compiled to demonstrate the complexities associated with optical microscope inspection of electronic and mechanical components and assemblies for the presence or absence of metal whiskers. The importance of magnification, light source and angle of illumination play critical roles in being able to detect metal whiskers when present. Furthermore, it is demonstrated how improper techniques can easily obscure detection. It is hoped that these videos will improve the probability of detecting metal whiskers with optical inspection techniques.

Electronic band structure and optical gain of GaN{sub x}Bi{sub y}As{sub 1−x−y}/GaAs pyramidal quantum dots

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

Song, Zhi-Gang; State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083; Bose, Sumanta

The electronic band structure and optical gain of GaN{sub x}Bi{sub y}As{sub 1−x−y}/GaAs pyramidal quantum dots (QDs) are investigated using the 16-band k ⋅ p model with constant strain. The optical gain is calculated taking both homogeneous and inhomogeneous broadenings into consideration. The effective band gap falls as we increase the composition of nitrogen (N) and bismuth (Bi) and with an appropriate choice of composition we can tune the emission wavelength to span within 1.3 μm–1.55 μm, for device application in fiber technology. The extent of this red shift is more profound in QDs compared with bulk material due to quantum confinement. Othermore » factors affecting the emission characteristics include virtual crystal, strain profile, band anticrossing (BAC), and valence band anticrossing (VBAC). The strain profile has a profound impact on the electronic structure, specially the valence band of QDs, which can be determined using the composition distribution of wave functions. All these factors eventually affect the optical gain spectrum. With an increase in QD size, we observe a red shift in the emission energy and emergence of secondary peaks owing to transitions or greater energy compared with the fundamental transition.« less

Extracting the Density of States of Copper Phthalocyanine at the SiO2 Interface with Electronic Sum Frequency Generation.

PubMed

Pandey, Ravindra; Moon, Aaron P; Bender, Jon A; Roberts, Sean T

2016-03-17

Organic semiconductors (OSCs) constitute an attractive platform for optoelectronics design due to the ease of their processability and chemically tunable properties. Incorporating OSCs into electrical circuits requires forming junctions between them and other materials, yet the change in dielectric properties about these junctions can strongly perturb the electronic structure of the OSC. Here we adapt an interface-selective optical technique, electronic sum frequency generation (ESFG), to the study of a model OSC thin-film system, copper phthalocyanine (CuPc) deposited on SiO2. We find that by modeling the thickness dependence of our measured spectra, we can identify changes in CuPc's electronic density of states at both its buried interface with SiO2 and air-exposed surface. Our work demonstrates that ESFG can be used to noninvasively probe the interfacial electronic structure of optically thick OSC films, indicating that it can be used for the study of OSC-based optoelectronics in situ.

Effect of Electron Beam Irradiation on Structural and Optical Properties of Cu-Doped In2O3 Films Prepared by RF Magnetron Sputtering

NASA Astrophysics Data System (ADS)

Krishnan, R. Reshmi; Sanjeev, Ganesh; Prabhu, Radhakrishna; Pillai, V. P. Mahadevan

2018-02-01

Undoped and Cu-doped In2O3 films were prepared by radiofrequency magnetron sputtering technique. The effects of Cu doping and high-energy electron beam irradiation on the structural and optical properties of as-prepared films were investigated using techniques such as x-ray diffraction, x-ray photoelectron spectroscopy (XPS), lateral scanning electron microscopic image analysis, energy-dispersive x-ray (EDX) spectroscopy, micro-Raman, and ultraviolet-visible (UV-vis) spectroscopy. Moderate doping of Cu in In2O3 enhanced the intensity of (222) peak, indicating alignment of crystalline grains along <111>. Electron beam irradiation promoted orientation of crystalline grains along <111> in undoped and moderately Cu-doped films. EDX spectroscopic and XPS analyses revealed incorporation of Cu2+ ions in the lattice. The transmittance of Cu-doped films decreased with e-beam irradiation. Systematic reduction of the bandgap energy with increase in Cu doping concentration was seen in unirradiated and electron-beam-irradiated films.

Electronic and optical properties of hexathiapentacene in the gas and crystal phases

NASA Astrophysics Data System (ADS)

Cardia, R.; Malloci, G.; Rignanese, G.-M.; Blase, X.; Molteni, E.; Cappellini, G.

2016-06-01

Using density functional theory (DFT) and its time-dependent (TD) extension, the electronic and optical properties of the hexathiapentacene (HTP) molecule, a derivative of pentacene (PNT) obtained by symmetric substitution of the six central H atoms with S atoms, are investigated for its gas and solid phases. For the molecular structure, all-electron calculations are performed using a Gaussian localized orbital basis set in conjunction with the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional. Electron affinities, ionization energies, quasiparticle energy gaps, optical absorption spectra, and exciton binding energies are calculated and compared with the corresponding results for PNT, as well as with the available experimental data. The DFT and TDDFT results are also validated by performing many-body perturbation theory calculations within the G W and Bethe-Salpeter equation formalisms. The functionalization with S atoms induces an increase of both ionization energies and electron affinities, a sizable reduction of the fundamental electronic gap, and a redshift of the optical absorption onset. Notably, the intensity of the first absorption peak of HTP falling in the visible region is found to be nearly tripled with respect to the pure PNT molecule. For the crystal structures, pseudopotential calculations are adopted using a plane-wave basis set together with the Perdew-Burke-Ernzerhof exchange-correlation functional empirically corrected in order to take dispersive interactions into account. The electronic excitations are also obtained within a perturbative B3LYP scheme. A comparative analysis is carried out between the ground-state and excited-state properties of crystalline HTP and PNT linking to the findings obtained for the isolated molecules.

The electronic structures of AlN and InN wurtzite nanowires

NASA Astrophysics Data System (ADS)

Xiong, Wen; Li, Dong-Xiao

2017-07-01

We derive the relations between the analogous seven Luttinger-Kohn parameters and six Rashba-Sheka-Pikus parameters for wurtzite semiconductors, which can be used to investigate the electronic structures of some wurtzite semiconductors such as AlN and InN materials, including their low-dimensional structures. As an example, the electronic structures of AlN and InN nanowires are calculated by using the derived relations and six-band effective-mass k · p theory. Interestingly, it is found that the ground hole state of AlN nanowires is always a pure S state whether the radius R is small (1 nm) or large (6 nm), and the ground hole state only contains | Z 〉 Bloch orbital component. Therefore, AlN nanowires is the ideal low-dimensional material for the production of purely linearly polarized π light, unlike ZnO nanowires, which emits plane-polarized σ light. However, the ground hole state of InN nanowires can be tuned from a pure S state to a mixed P state when the radius R is larger than 2.6 nm, which will make the polarized properties of the lowest optical transition changes from linearly polarized π light to plane-polarized σ light. Meanwhile, the valence band structures of InN nanowires will present strong band-crossings when the radius R increases to 6 nm, and through the detail analysis of possible transitions of InN nanowires at the Γ point, we find some of the neighbor optical transitions are almost degenerate, because the spin-orbit splitting energy of InN material is only 0.001 eV. Therefore, it is concluded that the electronic structures and optical properties of InN nanowires present great differences with that of AlN nanowires.

A novel graphene oxide-polyimide as optical waveguide material: Synthesis and thermo-optic switch properties

NASA Astrophysics Data System (ADS)

Cao, Tianlin; Zhao, Fanyu; Da, Zulin; Qiu, Fengxian; Yang, Dongya; Guan, Yijun; Cao, Guorong; Zhao, Zerun; Li, Jiaxin; Guo, Xiaotong

2016-10-01

In this work, a novel graphene oxide-polyimide (GOPI) as optical waveguide material was prepared. The structure, mechanical, thermal property and morphology of the GOPI was characterized by using fourier transform infrared, UV-visible spectroscopy, near-infrared spectrum, thermogravimetric analysis, differential scanning calorimetry, scanning electron microscope and transmission electron microscopy. The thermo-optic coefficients (dn/dT) are -9.16 × 10-4 (532 nm), -7.56 × 10-4 (650 nm) and -4.82 × 10-4 (850 nm) °C-1, respectively. Based on the thermo-optic effect of prepared GOPI as waveguide material, a Y-branch with branching angle of 0.143° and Mach-Zehnder thermo-optic switches were designed. Using finite difference beam propagation method (FD-BPM) method, the simulation results such as power consumptions and response times of two different thermo-optic switches were obtained.

Influence of Lanthanum Doping on the Structural and Optical Properties of Hematite Nanopowders

NASA Astrophysics Data System (ADS)

Justus, J. Sharmila; Dharma Roy, S. Dawn; Raj, A. Moses Ezhil

2016-10-01

Rare-earth elements are an attractive class of dopant elements, as they give easily trivalent cations that possibly altering the structure and other properties of the parent nanoparticles and creating multifunctional materials because of their f-electronic configurations. Herein, experimental evidence has been given for a better understanding of the factors that dictate the interactions of La doping on the structure and optical properties of iron oxide nanoparticles. For that, lanthanum doped hematite (α-Fe2O3) nanoparticles were prepared by a facile solution method using iron (III) chloride (FeCl3) as starting precursor and sodium hydroxide (NaOH) as reducing agent without templates at low temperature. As-prepared powders were subsequently calcined in air for 3 hr at 800 °C. Xray diffraction (XRD) technique was used to study the nanocrystal formation of α-Fe2O3 and Fourier Transform Raman (FT-Raman) spectral information identified the chemical bond structure of the nanoparticles. Morphology study of the nanoparticles was identified using Scanning Electron Microscope (SEM) and the incorporated La content was recognized from the Energy Dispersive X-ray Spectroscopy (EDS) analysis. The optical absorption spectrum was recorded in the wavelength range of 200-2000 nm and the optical parameters such as absorption coefficient and optical band gap energy of pure and doped Fe2O3 nanoparticles were determined. Obtained results are interpreted by considering the impregnation of trivalent La cations that replaced Fe cations of the host structure.

Nanocoaxes for Optical and Electronic Devices

PubMed Central

Rizal, Binod; Merlo, Juan M.; Burns, Michael J.; Chiles, Thomas C.; Naughton, Michael J.

2014-01-01

The evolution of micro/nanoelectronics technology, including the shrinking of devices and integrated circuit components, has included the miniaturization of linear and coaxial structures to micro/nanoscale dimensions. This reduction in the size of coaxial structures may offer advantages to existing technologies and benefit the exploration and development of new technologies. The reduction in the size of coaxial structures has been realized with various permutations between metals, semiconductors and dielectrics for the core, shield, and annulus. This review will focus on fabrication schemes of arrays of metal – nonmetal – metal nanocoax structures using non-template and template methods, followed by possible applications. The performance and scientific advantages associated with nanocoax-based optical devices including waveguides, negative refractive index materials, light emitting diodes, and photovoltaics are presented. In addition, benefits and challenges that accrue from the application of novel nanocoax structures in energy storage, electronic and sensing devices are summarized. PMID:25279400

Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

Structural and optical properties of WTe2 single crystals synthesized by DVT technique

NASA Astrophysics Data System (ADS)

Dixit, Vijay; Vyas, Chirag; Pathak, V. M.; Soalanki, G. K.; Patel, K. D.

2018-05-01

Layered transition metal di-chalcogenide (LTMDCs) crystals have attracted much attention due to their potential in optoelectronic device applications recently due to realization of their monolayer based structures. In the present investigation we report growth of WTe2 single crystals by direct vapor transport (DVT) technique. These crystals are then characterized by energy dispersive analysis of x-rays (EDAX) to study stoichiometric composition after growth. The structural properties are studied by x-ray diffraction (XRD) and selected area electron diffraction (SAED) is used to confirm orthorhombic structure of grown WTe2 crystal. Surface morphological properties of the crystals are also studied by scanning electron microscope (SEM). The optical properties of the grown crystals are studied by UV-Visible spectroscopy which gives direct band gap of 1.44 eV for grown WTe2 single crystals.

Study of structural, elastic, electronic and optical properties of seven SrZrO{sub 3} phases: First-principles calculations

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

Liu, Qi-Jun, E-mail: dianerliu@yahoo.com.cn; Liu, Zheng-Tang; Feng, Li-Ping

2012-12-15

On the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we calculated the structural, elastic, electronic and optical properties of the seven different phases of SrZrO{sub 3}. The obtained ground-state properties are in good agreement with previous experiments and calculations, which indicate that the most stable phase is orthorhombic Pnma structure. Seven phases of SrZrO{sub 3} are mechanically stable with cubic, tetragonal and orthorhombic structures. The mechanical and thermodynamic properties have been obtained by using the Voigt-Reuss-Hill approach and Debye-Grueneisen model. The electronic structures and optical properties are obtained and compared with the available experimental andmore » theoretical data. - Graphical abstract: Energy versus volume of seven phases SrZrO{sub 3} shows the Pnma phase has the minimum ground-state energy. Highlights: Black-Right-Pointing-Pointer We calculated the physical and chemical properties of seven SrZrO{sub 3} polymorphs. Black-Right-Pointing-Pointer The order of stability is Pnma>Imma>Cmcm>I4/mcm>P4/mbm>P4mm>Pm3-bar m. Black-Right-Pointing-Pointer The most stable phase is orthorhombic Pnma structure. Black-Right-Pointing-Pointer Seven phases of SrZrO{sub 3} are mechanically stable. Black-Right-Pointing-Pointer The relationship between n and {rho}{sub m} is n=1+0.18{rho}{sub m}.« less

Waveguide metatronics: Lumped circuitry based on structural dispersion.

PubMed

Li, Yue; Liberal, Iñigo; Della Giovampaola, Cristian; Engheta, Nader

2016-06-01

Engineering optical nanocircuits by exploiting modularization concepts and methods inherited from electronics may lead to multiple innovations in optical information processing at the nanoscale. We introduce the concept of "waveguide metatronics," an advanced form of optical metatronics that uses structural dispersion in waveguides to obtain the materials and structures required to construct this class of circuitry. Using numerical simulations, we demonstrate that the design of a metatronic circuit can be carried out by using a waveguide filled with materials with positive permittivity. This includes the implementation of all "lumped" circuit elements and their assembly in a single circuit board. In doing so, we extend the concepts of optical metatronics to frequency ranges where there are no natural plasmonic materials available. The proposed methodology could be exploited as a platform to experimentally validate optical metatronic circuits in other frequency regimes, such as microwave frequency setups, and/or to provide a new route to design optical nanocircuitry.

Optimization of the optical and electrical properties of electron beam evaporated aluminum-doped zinc oxide films for opto-electronic applications

NASA Astrophysics Data System (ADS)

Ali, H. M.; Abd El-Raheem, M. M.; Megahed, N. M.; Mohamed, H. A.

2006-08-01

Aluminum-doped zinc oxide (AZO) thin films have been deposited by electron beam evaporation technique on glass substrates. The structural, electrical and optical properties of AZO films have been investigated as a function of annealing temperature. It was observed that the optical properties such as transmittance, reflectance, optical band gap and refractive index of AZO films were strongly affected by annealing temperature. The transmittance values of 84% in the visible region and 97% in the NIR region were obtained for AZO film annealed at 475 °C. The room temperature electrical resistivity of 4.6×10-3 Ω cm has been obtained at the same temperature of annealing. It was found that the calculated refractive index has been affected by the packing density of the thin films, whereas, the high annealing temperature gave rise to improve the homogeneity of the films. The single-oscillator model was used to analyze the optical parameters such as the oscillator and dispersion energies.

In Situ Identification of Nanoparticle Structural Information Using Optical Microscopy.

PubMed

Culver, Kayla S B; Liu, Tingting; Hryn, Alexander J; Fang, Ning; Odom, Teri W

2018-05-11

Diffraction-limited optical microscopy lacks the resolution to characterize directly nanoscale features of single nanoparticles. This paper describes how surprisingly rich structural features of small gold nanostars can be identified using differential interference contrast (DIC) microscopy. First, we established a library of structure-property relationships between nanoparticle shape and DIC optical image and then validated the correlation with electrodynamic simulations and electron microscopy. We found that DIC image patterns of single nanostars could be differentiated between 2D and 3D geometries. Also, DIC images could elucidate the symmetry properties and orientation of nanoparticles. Finally, we demonstrated how this wide-field optical technique can be used for in situ characterization of single nanoparticles rotating at a glass-water interface.

Structural, electronic and photocatalytic properties of atomic defective BiI3 monolayers

NASA Astrophysics Data System (ADS)

Yan, Huang; Ziyu, Hu; Xu, Gong; Xiaohong, Shao

2018-01-01

The structural, electronic and photocatalytic properties of five vacancy-containing 2D BiI3 monolayers are investigated by the first-principle calculations. The electronic structures show that the five structures are stable and have comparable binding energies to that of the pristine BiI3 monolayer, and the defects can tune the band gaps. Optical spectra indicate that the five structures retain high absorption capacity for visible light. The spin-orbit coupling (SOC) effect is found to play an important role in the band edge of defective structures, and the VBi and VBi-I3 defective BiI3 monolayers can make absolute band edges straddle water redox potentials more easily.

Influences of Co doping on the structural and optical properties of ZnO nanostructured

NASA Astrophysics Data System (ADS)

Majeed Khan, M. A.; Wasi Khan, M.; Alhoshan, Mansour; Alsalhi, M. S.; Aldwayyan, A. S.

2010-07-01

Pure and Co-doped ZnO nanostructured samples have been synthesized by a chemical route. We have studied the structural and optical properties of the samples by using X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), field-emission transmission electron microscope (FETEM), energy-dispersive X-ray (EDX) analysis and UV-VIS spectroscopy. The XRD patterns show that all the samples are hexagonal wurtzite structures. Changes in crystallite size due to mechanical activation were also determined from X-ray measurements. These results were correlated with changes in particle size followed by SEM and TEM. The average crystallite sizes obtained from XRD were between 20 to 25 nm. The TEM images showed the average particle size of undoped ZnO nanostructure was about 20 nm whereas the smallest average grain size at 3% Co was about 15 nm. Optical parameters such as absorption coefficient ( α), energy band gap ( E g ), the refractive index ( n), and dielectric constants ( σ) have been determined using different methods.

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures.

PubMed

Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

2016-08-24

As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices.

Joint Services Electronics Program. Basic Research in Electronics (JSEP)

DTIC Science & Technology

1992-08-01

DBRs). Our DBR work allows us to develop improved vertical cavity surface-emitting lasers ( VCSELs ) and also to examine details of optical phenomena... in short-cavity lasers. We have used MBE regrowth techniques to provide current tunnelling into the device active region of the VCSEL . We use an AlAs... optical detector structures. We have already developed significant capability in the low temperature (2506C - 3000C) growth of undoped GaAs and AIo.3Gao

First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X=Si, Ge) compounds

NASA Astrophysics Data System (ADS)

Cheddadi, S.; Boubendira, K.; Meradji, H.; Ghemid, S.; Hassan, F. El Haj; Lakel, S.; Khenata, R.

2017-12-01

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X=Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke-Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, C_{11}, C_{12}, C_{13}, C_{33}, C_{44} and C_{66 } are evaluated. The effects of temperature and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.

Model of photoinduced structural change induced by THz pulse irradiation

NASA Astrophysics Data System (ADS)

Ishida, Kunio; Nasu, Keiichiro

Recently intense optical pulses with THz frequency have been obtained, and it is of interest to study the effect of irradiated THz pulses on electronic systems. We theoretically study the photoinduced cooperative dynamics triggered by irradiation of THz pulses. We employed a model of two-level localized electrons coupled with an optical phonon mode taking into account the nonadiabaticity of the electron dynamics, and solved the time-dependent Schrödinger equation numerically. We consider the cases in which the THz pulses create phonons near the surface of the system, and pursue the electronic transitions induced by the propagation of the phonons. We found that they are able to induce excited-state domain growth, and that the interference between them plays an important role in the growth dynamics. Hence, the domain growth is affected by the geometry of the surface of the system, which is different from the photoinduced structural change by visible/UV pulses. We also show that the nonadiabatic/adiabatic electronic transitions should be taken into account though the domain growth mainly proceeds on the ground-state potential energy surfaces(PESs). In other words, the energy level/structure of excited-state PESs are relevant to the domain-growth dynamics.

Optical and electronic structure description of metal-doped phthalocyanines.

PubMed

Leal, Luciano Almeida; da Cunha, Wiliam Ferreira; Ribeiro Junior, Luiz Antonio; Pereira, Tamires Lima; Blawid, Stefan Michael; de Sousa Junior, Rafael Timóteo; da Silva Filho, Demétrio Antonio

2017-05-01

Phthalocyanines represent a crucial class of organic compounds with high technological appeal. By doping the center of these systems with metals, one obtains the so-called metal-phthalocyanines, whose property of being an effective electron donor allows for potentially interesting uses in organic electronics. In this sense, investigating optical and electronic structure changes in the phthalocyanine profiles in the presence of different metals is of fundamental importance for evaluating the appropriateness of the resulting system as far as these uses are concerned. In the present work, we carry out this kind of effort for phthalocyanines doped with different metals, namely, copper, nickel, and magnesium. Density functional theory was applied to obtain the absorption spectra, and electronic and structural properties of the complexes. Our results suggest that depending on the dopant, a different level of change is achieved. Moreover, electrostatic potential energy mapping shows how the charge distribution can be affected by solar radiation. Our contribution is crucial in describing the best possible candidates for use in different organic photovoltaic applications. Graphical Abstract Representation of meta-phthalocyanine systems. All calculations of this work are based on varying metal position along z axis, considering the z-axis has its zero point matching with the center of phthalocyanine cavityconsidering.

Chemical bath deposited (CBD) CuO thin films on n-silicon substrate for electronic and optical applications: Impact of growth time

NASA Astrophysics Data System (ADS)

Sultana, Jenifar; Paul, Somdatta; Karmakar, Anupam; Yi, Ren; Dalapati, Goutam Kumar; Chattopadhyay, Sanatan

2017-10-01

Thin film of p-type cupric oxide (p-CuO) is grown on silicon (n-Si) substrate by using chemical bath deposition (CBD) technique and a precise control of thickness from 60 nm to 178 nm has been achieved. The structural properties and stoichiometric composition of the grown films are observed to depend significantly on the growth time. The chemical composition, optical properties, and structural quality are investigated in detail by employing XRD, ellipsometric measurements and SEM images. Also, the elemental composition and the oxidation states of Cu and O in the grown samples have been studied in detail by XPS measurements. Thin film of 110 nm thicknesses exhibited the best performance in terms of crystal quality, refractive index, dielectric constant, band-gap, and optical properties. The study suggests synthesis route for developing high quality CuO thin film using CBD method for electronic and optical applications.

Optical determination of crystal phase in semiconductor nanocrystals

PubMed Central

Lim, Sung Jun; Schleife, André; Smith, Andrew M.

2017-01-01

Optical, electronic and structural properties of nanocrystals fundamentally derive from crystal phase. This is especially important for polymorphic II–VI, III–V and I-III-VI2 semiconductor materials such as cadmium selenide, which exist as two stable phases, cubic and hexagonal, each with distinct properties. However, standard crystallographic characterization through diffraction yields ambiguous phase signatures when nanocrystals are small or polytypic. Moreover, diffraction methods are low-throughput, incompatible with solution samples and require large sample quantities. Here we report the identification of unambiguous optical signatures of cubic and hexagonal phases in II–VI nanocrystals using absorption spectroscopy and first-principles electronic-structure theory. High-energy spectral features allow rapid identification of phase, even in small nanocrystals (∼2 nm), and may help predict polytypic nanocrystals from differential phase contributions. These theoretical and experimental insights provide simple and accurate optical crystallographic analysis for liquid-dispersed nanomaterials, to improve the precision of nanocrystal engineering and improve our understanding of nanocrystal reactions. PMID:28513577

Optical and structural properties of carbon dots/TiO2 nanostructures prepared via DC arc discharge in liquid

NASA Astrophysics Data System (ADS)

Biazar, Nooshin; Poursalehi, Reza; Delavari, Hamid

2018-01-01

Synthesis and development of visible active catalysts is an important issue in photocatalytic applications of nanomaterials. TiO2 nanostructures coupled with carbon dots demonstrate a considerable photocatalytic activity in visible wavelengths. Extending optical absorption of a wide band gap semiconductor such as TiO2 with carbon dots is the origin of the visible activity of carbon dots modified semiconductor nanostructures. In addition, carbon dots exhibit high photostability, appropriate electron transport and chemical stability without considerable toxicity or environmental footprints. In this study, optical and structural properties of carbon dots/TiO2 nanostructures prepared via (direct current) DC arc discharge in liquid were investigated. Crystal structure, morphology and optical properties of the samples were studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), and UV-visible spectroscopy respectively. SEM images show formation of spherical nanoparticles with an average size of 27 nm. In comparison with pristine TiO2, optical transmission spectrum of carbon dots/TiO2 nanostructures demonstrates an absorption edge at longer wavelengths as well a high optical absorption in visible wavelengths which is significant for visible activity of nanostructures as a photocatalyst. Finally, these results can provide a flexible and versatile pathway for synthesis of carbon dots/oxide semiconductor nanostructures with an appropriate activity under visible light.

Diffractive optical elements on non-flat substrates using electron beam lithography

NASA Technical Reports Server (NTRS)

Maker, Paul D. (Inventor); Muller, Richard E. (Inventor); Wilson, Daniel W. (Inventor)

2002-01-01

The present disclosure describes a technique for creating diffraction gratings on curved surfaces with electron beam lithography. The curved surface can act as an optical element to produce flat and aberration-free images in imaging spectrometers. In addition, the fabrication technique can modify the power structure of the grating orders so that there is more energy in the first order than for a typical grating. The inventors noticed that by using electron-beam lithography techniques, a variety of convex gratings that are well-suited to the requirements of imaging spectrometers can be manufactured.

Large space telescope, phase A. Volume 3: Optical telescope assembly

NASA Technical Reports Server (NTRS)

1972-01-01

The development and characteristics of the optical telescope assembly for the Large Space Telescope are discussed. The systems considerations are based on mission-related parameters and optical equipment requirements. Information is included on: (1) structural design and analysis, (2) thermal design, (3) stabilization and control, (4) alignment, focus, and figure control, (5) electronic subsystem, and (6) scientific instrument design.

First principle study of UHTC ternary diboride, Cr2AlB2

NASA Astrophysics Data System (ADS)

Rastogi, Anugya; Rajpoot, Priyanka; Verma, U. P.

2018-04-01

In this paper ab-initio study of the structural, electronic and optical properties of ternary metal boride Cr2AlB2 using full potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The study of structural properties shows that Cr2AlB2 is metallic in nature and have orthorhombic crystal structure. The optical properties show that it possess anisotropic behavior, which have wide applications in electricity production through concentration of solar power (CSP) technology. To the best of our knowledge, theoretical study of the optical properties of Cr2AlB2 is reported for the first time.

Automated Geometry assisted PEC for electron beam direct write nanolithography

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

Ocola, Leonidas E.; Gosztola, David J.; Rosenmann, Daniel

Nanoscale geometry assisted proximity effect correction (NanoPEC) is demonstrated to improve PEC for nanoscale structures over standard PEC, in terms of feature sharpness for sub-100 nm structures. The method was implemented onto an existing commercially available PEC software. Plasmonic arrays of crosses were fabricated using regular PEC and NanoPEC, and optical absorbance was measured. Results confirm that the improved sharpness of the structures leads to increased sharpness in the optical absorbance spectrum features. We also demonstrated that this method of PEC is applicable to arbitrary shaped structures beyond crosses.

Optical properties of a multibarrier structure under intense laser fields

NASA Astrophysics Data System (ADS)

Ospina, D. A.; Akimov, V.; Mora-Ramos, M. E.; Morales, A. L.; Tulupenko, V.; Duque, C. A.

2015-11-01

Using the diagonalization method and within the effective mass and parabolic band approximations, the energy spectrum and the wave functions are investigated in biased multibarrier structure taking into account the effects of nonresonant intense laser fields. We calculated the optical properties from the susceptibility using a nonperturbative formalism recently reported. We study the changes in the intersubband optical absorption coefficients and refraction index for several values of the dressing laser parameter and for some specific values of the electric field applied along the growth direction of the heterostructure. It is concluded from our study that the peaks in the optical absorption spectrum have redshifts or blueshifts as a function of the laser parameter and the electric field. These parameters could be suitable tools for tuning the electronic and optical properties of the multibarrier structure.

Electron beam irradiated ITO films as highly transparent p-type electrodes for GaN-based LEDs.

PubMed

Hong, C H; Wie, S M; Park, M J; Kwak, J S

2013-08-01

We have investigated the effect of electron beam irradiation on the electrical and optical properties of ITO film prepared by magnetron sputtering method at room temperature. Electron beam irradiation to the ITO films resulted in a significant decrease in sheet resistance from 1.28 x 10(-3) omega cm to 2.55 x 10(-4) omega cm and in a great increase in optical band gap from 3.72 eV to 4.16 eV, followed by improved crystallization and high transparency of 97.1% at a wavelength of 485 nm. The overall change in electrical, optical and structural properties of ITO films is related to annealing effect and energy transfer of electron by electron beam irradiation. We also fabricated GaN-based light-emitting diodes (LEDs) by using the ITO p-type electrode with/without electron beam irradiation. The results show that the LEDs having ITO p-electrode with electron beam irradiation produced higher output power due to the low absorption of light in the p-type electrode.

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

Scheuermann, J; Howansky, A; Goldan, A

Purpose: We present the first active matrix flat panel imager (AMFPI) capable of producing x-ray quantum noise limited images at low doses by overcoming the electronic noise through signal amplification by photoconductive avalanche gain (gav). The indirect detector fabricated uses an optical sensing layer of amorphous selenium (a-Se) known as High-Gain Avalanche Rushing Photoconductor (HARP). The detector design is called Scintillator HARP (SHARP)-AMFPI. This is the first image sensor to utilize solid-state HARP technology. Methods: The detector’s electronic readout is a 24 × 30 cm{sup 2} array of thin film transistors (TFT) with a pixel pitch of 85 µm. Themore » HARP structure consists of a 15 µm layer of a-Se isolated from the high voltage (HV) and signal electrode by a 2 µm thick hole blocking layer and electron blocking layer, respectively, to reduce dark current. A 150 µm thick structured CsI scintillator with reflective backing and a fiber optic faceplate (FOP) was coupled to the semi-transparent HV bias electrode of the HARP structure. Images were acquired using a 30 kVp Mo/Mo spectrum typically used in mammography. Results: Optical sensitivity measurements demonstrate that gav = 76 ± 5 can be achieved over the entire active area of the detector. At a constant dose to the detector of 6.67 µGy, image quality increases with gav until the effective electronic noise is negligible. Quantum noise limited images can be obtained with doses as low as 0.18 µGy. Conclusion: We demonstrate the feasibility of utilizing avalanche gain to overcome electronic noise. The indirect detector fabricated is the first solid-state imaging sensor to use HARP, and the largest active area HARP sensor to date. Our future work is to improve charge transport within the HARP structure and utilize a transparent HV electrode.« less

Understanding the formation and growth of Ag nanoparticles on silver chromate induced by electron irradiation in electron microscope: A combined experimental and theoretical study

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

Fabbro, Maria T.; Department of Inorganic and Organic Chemistry, Universitat Jaume I, Campus del Riu Sec, E-12071 Castellón; Gracia, Lourdes

Ag{sub 2}CrO{sub 4} microcrystals were synthesized using the co-precipitation method. These microcrystals were characterized through X-ray diffraction (XRD) with Rietveld analysis, field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM) with energy-dispersive spectroscopy (EDS), micro-Raman (MR). XRD patterns and Rietveld refinement data showed that the material exhibits an orthorhombic structure without any deleterious phases. FE-SEM and TEM micrographs revealed the morphology and the growth of Ag nanoparticles on Ag{sub 2}CrO{sub 4} microcrystals during electron beam irradiation. These events were directly monitored in real-time. Their optical properties were investigated using ultraviolet-visible (UV–vis) diffuse reflectance spectroscopy that allowed the calculation of themore » optical band gap energy. Theoretical analyses based on the density functional theory level indicate that the incorporation of electrons is responsible for structural modifications and formation of defects on the [AgO{sub 6}] and [AgO{sub 4}] clusters, generating ideal conditions for the growth of Ag nanoparticles. - Graphical abstract: Theoretical representation of the Ag{sub 2}CrO{sub 4} orthorhombic structure. Display Omitted - Highlights: • The Ag{sub 2}CrO{sub 4} microcrystals indicate an orthorhombic structure. • The formation of Ag{sup 0} promotes Ag-nanoparticle growth on the surface of the Ag{sub 2}CrO{sub 4}. • Electron irradiation of the material induces the formation of Ag vacancies.« less

Structural and Optical Properties of La1−xSrxTiO3+δ

PubMed Central

Gao, Lihong; Ma, Zhuang; Wang, Song; Wang, Fuchi; Yang, Cai

2014-01-01

La1−xSrxTiO3+δ has attracted much attention as an important perovskite oxide. However, there are rare reports on its optical properties, especially reflectivity. In this paper, its structural and optical properties were studied. The X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and spectrophotometer were used to characterize the sample. The results show that with increasing Sr concentration, the number of TiO6 octahedral layers in each “slab” increases and the crystal structure changes from layered to cubic structure. A proper Sr doping (x = 0.1) can increase the reflectivity, reaching 95% in the near infrared range, which is comparable with metal Al measured in the same condition. This indicates its potential applications as optical protective coatings or anti-radiation materials at high temperatures. PMID:28788115

Structural, optoelectronic, and thermoelectric properties of AZn13 (A=Na, K, Ca, Sr, Ba) compounds

NASA Astrophysics Data System (ADS)

Basit, Abdul; Murtaza, G.; Mahmood, Asif; Yar, Abdullah; Muhammad, S.

2016-08-01

We report the structural, electronic, optical, and thermoelectric properties of the five cubic alkali-earth transition-metals AZn13 (A-Na, K, Ca, Sr, Ba) using density functional theory. Structural properties, electronic structures and optical behaviors are calculated explicitly via highly accurate contemporary full potential-linearized augmented plane wave (FP-LAPW) method. The investigated ground state data of these materials is quite close to the experimental information. The modified Becke-Johnson (mBJ) predicts the intermetallic nature of AZn13 (A-Na, K, Ca, Sr, Ba) materials. The complex dielectric function of these intermetallic compounds has been calculated and the observed noticeable peaks are examined through mBJ. With the help of complex dielectric function, the other important optical parameters like reflectivities, conductivities and refractive indices of AZn13 (A-Na, K, Ca, Sr, Ba) have been calculated as a function of energy. The optical response suggests that AZn13 (A-Na, K, Ca, Sr, Ba) compounds can be used for the optoelectronic devices. Further, the thermoelectric properties have been calculated through BoltzTraP program, the calculated values for different thermoelectric parameters recommend that these AZn13 (A-Na, K, Ca, Sr, Ba) materials are the suitable candidates for thermoelectric applications.

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

Garbuio, Viviana; Pulci, Olivia; Cascella, Michele

The proton disorder in ice has a key role in several properties such as the growth mode, thermodynamical properties, and ferroelectricity. While structural phase transitions from proton disordered to proton ordered ices have been extensively studied, much less is known about their electronic and optical properties. Here, we present ab initio many body perturbation theory-based calculations of the electronic and optical properties of cubic ice at different levels of proton disorder. We compare our results with those from liquid water, that acts as an example of a fully (proton- and oxygen-)disordered system. We find that by increasing the proton disorder,more » a shrinking of the electronic gap occurs in ice, and it is smallest in the liquid water. Simultaneously, the excitonic binding energy decreases, so that the final optical gaps result to be almost independent on the degree of proton disorder. We explain these findings as an interplay between the local dipolar disorder and the electronic correlation.« less

Optical detection of symmetric and antisymmetric states in double quantum wells at room temperature

NASA Astrophysics Data System (ADS)

Marchewka, M.; Sheregii, E. M.; Tralle, I.; Marcelli, A.; Piccinini, M.; Cebulski, J.

2009-09-01

We studied the optical reflectivity of a specially grown double quantum well (DQW) structure characterized by a rectangular shape and a high electron density at room temperature. Assuming that the QWs depth is known, reflectivity spectra in the mid-IR range allow to carry out the precise measurements of the SAS-gap values (the energy gap between the symmetric and anti-symmetric states) and the absolute energies of both symmetric and antisymmetric electron states. The results of our experiments are in favor of the existence of the SAS splitting in the DQWs at room temperature. Here we have shown that the SAS gap increases proportionally to the subband quantum number and the optical electron transitions between symmetric and antisymmetric states belonging to different subbands are allowed. These results were used for interpretation of the beating effect in the Shubnikov-de Haas (SdH) oscillations at low temperatures (0.6 and 4.2 K). The approach to the calculation of the Landau-levels energies for DQW structures developed earlier [D. Ploch , Phys. Rev. B 79, 195434 (2009)] is used for the analysis and interpretation of the experimental data related to the beating effect. We also argue that in order to explain the beating effect in the SdH oscillations, one should introduce two different quasi-Fermi levels characterizing the two electron subsystems regarding symmetry properties of their wave functions, symmetric and antisymmetric ones. These states are not mixed neither by electron-electron interaction nor probably by electron-phonon interaction.

Optical sectioning in wide-field microscopy obtained by dynamic structured light illumination and detection based on a smart pixel detector array.

PubMed

Mitić, Jelena; Anhut, Tiemo; Meier, Matthias; Ducros, Mathieu; Serov, Alexander; Lasser, Theo

2003-05-01

Optical sectioning in wide-field microscopy is achieved by illumination of the object with a continuously moving single-spatial-frequency pattern and detecting the image with a smart pixel detector array. This detector performs an on-chip electronic signal processing that extracts the optically sectioned image. The optically sectioned image is directly observed in real time without any additional postprocessing.

Comparative studies of structural, thermal, optical, and electrochemical properties of azines with different end groups with their azomethine analogues toward application in (opto)electronics.

PubMed

Sek, Danuta; Siwy, Mariola; Bijak, Katarzyna; Grucela-Zajac, Marzena; Malecki, Grzegorz; Smolarek, Karolina; Bujak, Lukasz; Mackowski, Sebastian; Schab-Balcerzak, Ewa

2013-10-10

Two series of azines and their azomethine analogues were prepared via condensation reaction of benzaldehyde, 2-hydroxybenzaldehyde, 4-pyridinecarboxaldehyde, 2-thiophenecarboxaldehyde, and 4-(diphenylamino)benzaldehyde with hydrazine monohydrate and 1,4-phenylenediamine, respectively. The structures of given compounds were characterized by FTIR, (1)H NMR, and (13)C NMR spectroscopy as well as elemental analysis. Optical, electrochemical, and thermal properties of all compounds were investigated by means of differential scanning calorimetry (DSC), UV-vis spectroscopy, stationary and time-resolved photoluminescence spectroscopy, and cycling voltammetry (CV). Additionally, the electronic properties, that is, orbital energies and resulting energy gap were calculated theoretically by density functional theory (DFT). Influence of chemical structure of the compounds on their properties was analyzed.

First-principles study on silicon atom doped monolayer graphene

NASA Astrophysics Data System (ADS)

Rafique, Muhammad; Shuai, Yong; Hussain, Nayyar

2018-01-01

This paper illustrates the structural, electronic and optical properties of individual silicon (Si) atom-doped single layer graphene using density functional theory method. Si atom forms tight bonding with graphene layer. The effect of doping has been investigated by varying the concentration of Si atoms from 3.125% to 9.37% (i.e. From one to three Si atoms in 4 × 4 pure graphene supercell containing 32 carbon atoms), respectively. Electronic structure, partial density of states (PDOS) and optical properties of pure and Si atom-doped graphene sheet were calculated using VASP (Vienna ab-initio Simulation Package). The calculated results for pure graphene sheet were then compared with Si atom doped graphene. It is revealed that upon Si doping in graphene, a finite band gap appears at the high symmetric K-point, thereby making graphene a direct band gap semiconductor. Moreover, the band gap value is directly proportional to the concentration of impurity Si atoms present in graphene lattice. Upon analyzing the optical properties of Si atom-doped graphene structures, it is found that, there is significant change in the refractive index of the graphene after Si atom substitution in graphene. In addition, the overall absorption spectrum of graphene is decreased after Si atom doping. Although a significant red shift in absorption is found to occur towards visible range of radiation when Si atom is substituted in its lattice. The reflectivity of graphene improves in low energy region after Si atom substitution in graphene. These results can be useful for tuning the electronic structure and to manipulate the optical properties of graphene layer in the visible region.

First principles study on structural, electronic and optical properties of Ga1-xBxP ternary alloys (x = 0, 0.25, 0.5, 0.75 and 1)

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Rivas Silva, J. F.; Méndez Blas, A.

2018-07-01

The structural, electronic and optical properties of GaP, BP binary compounds and their ternary alloys Ga1-xBxP (x = 0.25, 0.5 and 0.75) have been studied by full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) as implemented in WIEN2k package. Local density approximation (LDA) and generalized gradient approximation (GGA) as proposed by Perdew-Burke-Ernzerhof (PBE), Wu-Cohen (WC) and PBE for solid (PBESol) were used for treatment of exchange-correlation effect in calculations. Additionally, the Tran-Blaha modified Becke-Johnson (mBJ) potential was also employed for electronic and optical calculations due to that it gives very accurate band gap of solids. As B concentration increases, the lattice constant reduces and the energy band gap firstly decreases for small composition x and then it shows increasing trend until pure BP. Our results show that the indirect-direct band gap transition can be reached from x = 0.33. The linear optical properties, such as reflectivity, absorption coefficient, refractive index and optical conductivity of binary compounds and ternary alloys were derived from their calculated complex dielectric function in wide energy range up to 30 eV, and the alloying effect on these properties was also analyzed in detail.

Photonic Integrated Circuit (PIC) Device Structures: Background, Fabrication Ecosystem, Relevance to Space Systems Applications, and Discussion of Related Radiation Effects

NASA Technical Reports Server (NTRS)

Alt, Shannon

2016-01-01

Electronic integrated circuits are considered one of the most significant technological advances of the 20th century, with demonstrated impact in their ability to incorporate successively higher numbers transistors and construct electronic devices onto a single CMOS chip. Photonic integrated circuits (PICs) exist as the optical analog to integrated circuits; however, in place of transistors, PICs consist of numerous scaled optical components, including such "building-block" structures as waveguides, MMIs, lasers, and optical ring resonators. The ability to construct electronic and photonic components on a single microsystems platform offers transformative potential for the development of technologies in fields including communications, biomedical device development, autonomous navigation, and chemical and atmospheric sensing. Developing on-chip systems that provide new avenues for integration and replacement of bulk optical and electro-optic components also reduces size, weight, power and cost (SWaP-C) limitations, which are important in the selection of instrumentation for specific flight projects. The number of applications currently emerging for complex photonics systems-particularly in data communications-warrants additional investigations when considering reliability for space systems development. This Body of Knowledge document seeks to provide an overview of existing integrated photonics architectures; the current state of design, development, and fabrication ecosystems in the United States and Europe; and potential space applications, with emphasis given to associated radiation effects and reliability.

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

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

Demján, Tamás; Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest; Vörös, Márton

2014-08-14

Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSEmore » approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.« less

Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates

USGS Publications Warehouse

Sherman, David M.

1986-01-01

A molecular orbital description, based on spin-unrestricted X??-scattered wave calculations, is given for the electronic structures of mixed valence iron oxides and silicates. The cluster calculations show that electron hopping and optical intervalence charge-transger result from weak FeFe bonding across shared edges of FeO6 coordination polyhedra. In agreement with Zener's double exchange model, FeFe bonding is found to stabilize ferromagnetic coupling between Fe2+ and Fe3+ cations. ?? 1986.

Optical properties of LiGaS2: an ab initio study and spectroscopic ellipsometry measurement

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Lin, Z. S.; Isaenko, L. I.; Kesler, V. G.; Kruchinin, V. N.; Lobanov, S. I.

2009-11-01

Electronic and optical properties of lithium thiogallate crystal, LiGaS2, have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS2 over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.

Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

NASA Astrophysics Data System (ADS)

Uba, S.; Bonda, A.; Uba, L.; Bekenov, L. V.; Antonov, V. N.; Ernst, A.

2016-08-01

In this joint experimental and ab initio study, we focused on the influence of the chemical composition and martensite phase transition on the electronic, magnetic, optical, and magneto-optical properties of the ferromagnetic shape-memory Ni-Mn-Ga alloys. The polar magneto-optical Kerr effect (MOKE) spectra for the polycrystalline sample of the Ni-Mn-Ga alloy of Ni60Mn13Ga27 composition were measured by means of the polarization modulation method over the photon energy range 0.8 ≤h ν ≤5.8 eV in magnetic field up to 1.5 T. The optical properties (refractive index n and extinction coefficient k ) were measured directly by spectroscopic ellipsometry using the rotating analyzer method. To complement experiments, extensive first-principles calculations were made with two different first-principles approaches combining the advantages of a multiple scattering Green function method and a spin-polarized fully relativistic linear-muffin-tin-orbital method. The electronic, magnetic, and MO properties of Ni-Mn-Ga Heusler alloys were investigated for the cubic austenitic and modulated 7M-like incommensurate martensitic phases in the stoichiometric and off-stoichiometric compositions. The optical and MOKE properties of Ni-Mn-Ga systems are very sensitive to the deviation from the stoichiometry. It was shown that the ab initio calculations reproduce well experimental spectra and allow us to explain the microscopic origin of the Ni2MnGa optical and magneto-optical response in terms of interband transitions. The band-by-band decomposition of the Ni2MnGa MOKE spectra is presented and the interband transitions responsible for the prominent structures in the spectra are identified.

Encoding Schemes For A Digital Optical Multiplier Using The Modified Signed-Digit Number Representation

NASA Astrophysics Data System (ADS)

Lasher, Mark E.; Henderson, Thomas B.; Drake, Barry L.; Bocker, Richard P.

1986-09-01

The modified signed-digit (MSD) number representation offers full parallel, carry-free addition. A MSD adder has been described by the authors. This paper describes how the adder can be used in a tree structure to implement an optical multiply algorithm. Three different optical schemes, involving position, polarization, and intensity encoding, are proposed for realizing the trinary logic system. When configured in the generic multiplier architecture, these schemes yield the combinatorial logic necessary to carry out the multiplication algorithm. The optical systems are essentially three dimensional arrangements composed of modular units. Of course, this modularity is important for design considerations, while the parallelism and noninterfering communication channels of optical systems are important from the standpoint of reduced complexity. The authors have also designed electronic hardware to demonstrate and model the combinatorial logic required to carry out the algorithm. The electronic and proposed optical systems will be compared in terms of complexity and speed.

Biomimetric sentinel reef structures for optical sensing and communications

NASA Astrophysics Data System (ADS)

Fries, David; Hutcheson, Tim; Josef, Noam; Millie, David; Tate, Connor

2017-05-01

Traditional artificial reef structures are designed with uniform cellular architectures and topologies and do not mimic natural reef forms. Strings and ropes are a proven, common fisheries and mariculture construction element throughout the world and using them as artificial reef scaffolding can enable a diversity of ocean sensing, communications systems including the goal of sentinel reefs. The architecture and packaging of electronics is key to enabling such structures and systems. The distributed sensor reef concept leads toward a demonstrable science-engineering-informed framework for 3D smart habitat designs critical to stock fish development and coastal monitoring and protection. These `nature-inspired' reef infrastructures, can enable novel instrumented `reef observatories' capable of collecting real-time ecosystem data. Embedding lighting and electronic elements into artificial reef systems are the first systems conceptualized. This approach of bringing spatial light to the underwater world for optical sensing, communication and even a new breed of underwater robotic vehicle is an interdisciplinary research activity which integrates principles of electronic packaging, and ocean technology with art/design.

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

Dawson, P., E-mail: philip.dawson@manchester.ac.uk; Schulz, S.; Oliver, R. A.

In this paper, we compare and contrast the experimental data and the theoretical predictions of the low temperature optical properties of polar and nonpolar InGaN/GaN quantum well structures. In both types of structure, the optical properties at low temperatures are governed by the effects of carrier localisation. In polar structures, the effect of the in-built electric field leads to electrons being mainly localised at well width fluctuations, whereas holes are localised at regions within the quantum wells, where the random In distribution leads to local minima in potential energy. This leads to a system of independently localised electrons and holes.more » In nonpolar quantum wells, the nature of the hole localisation is essentially the same as the polar case but the electrons are now coulombically bound to the holes forming localised excitons. These localisation mechanisms are compatible with the large photoluminescence linewidths of the polar and nonpolar quantum wells as well as the different time scales and form of the radiative recombination decay curves.« less

Conjugated Organosilicon Materials for Organic Electronics and Photonics

NASA Astrophysics Data System (ADS)

Ponomarenko, Sergei A.; Kirchmeyer, Stephan

In this chapter different types of conjugated organosilicon materials possessing luminescent and/or semiconducting properties will be described. Such macromolecules have various topologies and molecular structures: linear, branched and hyperbranched oligomers, polymers, and dendrimers. Specific synthetic approaches to access these structures will be discussed. Special attention is devoted to the role of silicon in these structures and its influence on their optical and electrical properties, leading to their potential application in the emerging areas of organic and hybrid electronics.

Investigation of structural, electronic, elastic and optical properties of Cd{sub 1-x-y}Zn{sub x}Hg{sub y}Te alloys

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

Tamer, M., E-mail: mehmet.tamer@zirve.edu.tr

2016-06-15

Structural, optical and electronic properties and elastic constants of Cd1{sub -x-y}Zn{sub x} Hg{sub y}Te alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.

Optical properties of graphene nanoflakes: Shape matters.

PubMed

Mansilla Wettstein, Candela; Bonafé, Franco P; Oviedo, M Belén; Sánchez, Cristián G

2016-06-14

In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNFs) or graphene quantum dots (GQDs) are relevant for their electronic structure, thermal stability, and optical properties. Using computer simulations, we have proven that there is a fundamental difference in the absorption spectra between samples of the same shape, similar size but different edge type, namely, armchair or zigzag edges. These can be explained by the presence of electronic structures near the Fermi level which are localized on the edges. These features are also evident from the dependence of band gap on the GNF size, which shows three very distinct trends for different shapes and edge geometries.

Optical properties of graphene nanoflakes: Shape matters

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

Mansilla Wettstein, Candela; Bonafé, Franco P.; Sánchez, Cristián G., E-mail: cgsanchez@fcq.unc.edu.ar

In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNFs) or graphene quantum dots (GQDs) are relevant for their electronic structure, thermal stability, and optical properties. Using computer simulations, we have proven that there is a fundamental difference in the absorption spectra between samples of the same shape, similar size but different edge type, namely, armchair or zigzag edges. These can be explained by the presence of electronic structures near the Fermi level which are localized on the edges. These features are also evident from the dependence of band gap on the GNFmore » size, which shows three very distinct trends for different shapes and edge geometries.« less

Electronic and optical properties of GaAs/AlGaAs Fibonacci ordered multiple quantum well systems

NASA Astrophysics Data System (ADS)

Amini, M.; Soleimani, M.; Ehsani, M. H.

2017-12-01

We numerically investigated the optical rectification coefficients (ORCs), transmission coefficient, energy levels and corresponding eigen-functions of GaAs/AlGaAs Fibonacci ordered multiple quantum well systems (FO-MQWs) in the presence of an external electric field. In our calculations, two different methods, including transfer matrix and finite-difference have been used. It has been illustrated that with three types of the FO-MQWs, presented here, localization of the wave-function in any position of the structure is possible. Therefore, managing the electron distribution within the system is easier now. Finally, using the presented structures we could tune the position and amplitude of the ORCs.

Crystal structure, electronic structure, and photoluminescent properties of SrMoO{sub 4}:Tb{sup 3+} phosphors

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

Park, Sung Wook; Moon, Byung Kee; Jeong, Jung Hyun, E-mail: jhjeong@pknu.ac.kr

2015-10-15

Highlights: • SrMoO{sub 4}:Tb{sup 3+} phosphor samples were synthesized at different temperatures. • The crystal and electronic structures, and luminescence properties were studied. • The excitation peak shifts to red with increasing the sintering temperature. • The luminescence mechanism of SrMoO{sub 4}:Tb{sup 3+} was suggested. - Abstract: The experimental and theoretical studies of the optical properties of SrMoO{sub 4}:Tb{sup 3+} phosphors were carried out. The structural, optical, and electronical properties of the phosphors were systematically studied. The phosphor samples were crystallized at different temperatures via a sol–gel method. Excitation spectra of SrMoO{sub 4}:Tb{sup 3+} powder samples exhibited gradual red shiftmore » and luminescent intensity changed with increasing the sintering temperature. Such spectral changes depend strongly on the crystallographic properties such as lattice parameters and crystallinity. The shift of the excitation spectra is mainly ascribed to the covalent bond interaction between Mo−O bonds. An energy band model was demonstrated to describe the luminescence mechanism in the material.« less

Electronic structures and abnormal phonon behaviors of cobalt-modified Na0.5Bi0.5TiO3-6%BaTiO3 single crystals

NASA Astrophysics Data System (ADS)

Huang, T.; Zhang, P.; Xu, L. P.; Chen, C.; Zhang, J. Z.; Hu, Z. G.; Luo, H. S.; Chu, J. H.

2016-10-01

Optical properties, electronic structures, and structural variations of x wt% cobalt (Co) doped Na0.5Bi0.5TiO3-6%BaTiO3 (x=0%, 0.5%, 0.8%) single crystals have been studied by temperature-dependent optical ellipsometry and Raman spectra from 250 to 650 K. Based on the temperature evolution of electronic transitions (Ecp1 and Ecp2) and the phonon modes involving Ti-O vibrations, two critical temperature points exhibit an increasing trend with Co dopants, which are related to structural variations for ferroelectric to anti-ferroelectric, and anti-ferroelectric to paraelectric transition, respectively. Additionally, distinguishing abnormal phonon behaviors can be observed from Raman spectra for the crystal of x=0.5% and 0.8%, which show reverse frequency shift of the modes involving Ti-O vibration. It can be ascribed to different relative concentration of Co2+ and Co3+ in the crystals, which has been confirmed by X-ray Photoelectron Spectroscopy data.

Transient absorption phenomena and related structural transformations in femtosecond laser-excited Si

NASA Astrophysics Data System (ADS)

Kudryashov, Sergey I.

2004-09-01

Analysis of processes affecting transient optical absorption and photogeneration of electron-hole plasma in silicon pumped by an intense NIR or visible femtosecond laser pulse has been performed taking into account the most important electron-photon, electron-electron and electron-phonon interactions and, as a result, two main regimes of such laser-matter interaction have been revealed. The first regime is concerned with indirect interband optical absorption in Si, enhanced by a coherent shrinkage of its smallest indirect bandgap due to dynamic Franz-Keldysh effect (DFKE). The second regime takes place due to the critical renormalization of the Si direct bandgap along Λ-axis of its first Brillouin zone because of DFKE and the deformation potential electron-phonon interaction and occurs as intense direct single-photon excitation of electrons into one of the quadruplet of equivalent Λ-valleys in the lowest conduction band, which is split down due to the electron-phonon interaction.

Simulation of Non-Uniform Electron Beams in the Gyrotron Electron-Optical System

NASA Astrophysics Data System (ADS)

Louksha, O. I.; Trofimov, P. A.

2018-04-01

New calculated data on the effect of emission inhomogeneities on the quality of the electron beam, which is formed in an electron-optical system of a gyrotron, have been obtained. The calculations were based on emission current density distributions, which were measured for the different cathodes in the gyrotron of Peter the Great St. Petersburg Polytechnic University. A satisfactory agreement between the experimental and calculated data on the influence of emission nonuniformities on the velocity spread of electrons has been shown. The necessity of considering the real distribution of the emission current density over the cathode surface to determine the main parameters of the electron beam—the velocity and energy spreads of the electrons, spatial structure of the beam, and coefficient of reflection of electrons from the magnetic mirror—has been demonstrated. The maximum level of emission inhomogeneities, which are permissible for effective work of gyrotrons, has been discussed.

Structural and optical properties of electron beam evaporated yttria stabilized zirconia thin films

NASA Astrophysics Data System (ADS)

Kirubaharan, A. Kamalan; Kuppusami, P.; Singh, Akash; Dharini, T.; Ramachandran, D.; Mohandas, E.

2015-06-01

Yttria stabilized zirconia (10 mole % Y2O3) thin films were deposited on quartz substrates using electron beam physical vapor deposition at the substrate temperatures in the range 300 - 973 K. XRD analysis showed cubic crystalline phase of YSZ films with preferred orientation along (111). The surface roughness was found to increase with the increase of deposition temperatures. The optical band gap of ˜5.7 eV was calculated from transmittance curves. The variation in the optical properties is correlated with the changes in the microstructural features of the films prepared as a function of substrate temperature.

Microstructure, electronic structure and optical properties of combustion synthesized Co doped ZnO nanoparticles

NASA Astrophysics Data System (ADS)

Srinatha, N.; Nair, K. G. M.; Angadi, Basavaraj

2015-10-01

We report on the microstructure, electronic structure and optical properties of nanocrystalline Zn1-xCoxO (x=0, 0.01, 0.03, 0.05 and 0.07) particles prepared by solution combustion technique using L-Valine as fuel. The detailed structural and micro-structural studies were carried out by XRD, HRTEM and TEM-SAED respectively, which confirms the formation of single phased, nano-sized particles. The electronic structure was determined through NEXAFS and atomic multiplet calculations/simulations performed for various symmetries and valence states of 'Co' to determine the valance state, symmetry and crystal field splitting. The correlations between the experimental NEXAFS spectra and atomic multiplet simulations, confirms that, 'Co' present is in the 2+ valence state and substituted at the 'Zn' site in tetrahedral symmetry with crystal field splitting, 10Dq =-0.6 eV. The optical properties and 'Co' induced defect formation of as-synthesized materials were examined by using diffuse reflectance and Photoluminescence spectroscopy, respectively. Red-shift of band gap energy (Eg) was observed in Zn1-xCoxO samples due to Co (0.58 Å) substitution at Zn (0.60 Å) site of the host ZnO. Also, in PL spectra, a prominent pre-edge peak corresponds to ultraviolet (UV) emission around 360-370 nm was observed with Co concentration along with near band edge emission (NBE) of the wide band gap ZnO and all samples show emission in the blue region.

Ab initio calculations of optical properties of silver clusters: cross-over from molecular to nanoscale behavior

NASA Astrophysics Data System (ADS)

Titantah, John T.; Karttunen, Mikko

2016-05-01

Electronic and optical properties of silver clusters were calculated using two different ab initio approaches: (1) based on all-electron full-potential linearized-augmented plane-wave method and (2) local basis function pseudopotential approach. Agreement is found between the two methods for small and intermediate sized clusters for which the former method is limited due to its all-electron formulation. The latter, due to non-periodic boundary conditions, is the more natural approach to simulate small clusters. The effect of cluster size is then explored using the local basis function approach. We find that as the cluster size increases, the electronic structure undergoes a transition from molecular behavior to nanoparticle behavior at a cluster size of 140 atoms (diameter ~1.7 nm). Above this cluster size the step-like electronic structure, evident as several features in the imaginary part of the polarizability of all clusters smaller than Ag147, gives way to a dominant plasmon peak localized at wavelengths 350 nm ≤ λ ≤ 600 nm. It is, thus, at this length-scale that the conduction electrons' collective oscillations that are responsible for plasmonic resonances begin to dominate the opto-electronic properties of silver nanoclusters.

On the structural logic of curriculum system for the optical instrument major

NASA Astrophysics Data System (ADS)

Yan, Yufeng; Yan, Juncen; Li, Yang; Shi, Lixia

2017-08-01

The theories of optical instrument are the Interdisciplinary of Optical Engineering and Instrument Science and Technology. The undergraduates should study the knowledge about the optics, precision machine and electronics. The courses such as Theory of Machine, Engineering Optics, even include some courses about Accuracy Analysis of Instrument are offered in the college. There are a lot of correlatives among these courses. This paper focuses on the structural logic of these courses. The order of these courses is researched, The aims of all the courses are clear completely to avoid the same topics to be taught twice in different courses. Therefore, the undergraduates would get the main line of the knowledge, and the professors would teach efficiently.

Microresonator-Based Optical Frequency Combs: A Time Domain Perspective

DTIC Science & Technology

2016-04-19

optics; ultrafast optics 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18. NUMBER OF PAGES 19a. NAME OF RESPONSIBLE PERSON a...generation at frequency spacings down to 25 GHz, in the range where convenient electronic detection is possible. (c) Our best Purdue microrings had...time domain measurements of the generated combs, leading to observation of novel, ultrafast dark pulse waveforms, have introduced new structures such

Nonlinear Optics with 2D Layered Materials.

PubMed

Autere, Anton; Jussila, Henri; Dai, Yunyun; Wang, Yadong; Lipsanen, Harri; Sun, Zhipei

2018-06-01

2D layered materials (2DLMs) are a subject of intense research for a wide variety of applications (e.g., electronics, photonics, and optoelectronics) due to their unique physical properties. Most recently, increasing research efforts on 2DLMs are projected toward the nonlinear optical properties of 2DLMs, which are not only fascinating from the fundamental science point of view but also intriguing for various potential applications. Here, the current state of the art in the field of nonlinear optics based on 2DLMs and their hybrid structures (e.g., mixed-dimensional heterostructures, plasmonic structures, and silicon/fiber integrated structures) is reviewed. Several potential perspectives and possible future research directions of these promising nanomaterials for nonlinear optics are also presented. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic and optical properties of novel carbon allotropes

DOE PAGES

Wang, Zhanyu; Dong, F.; Shen, B.; ...

2016-01-22

The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of themore » electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.« less

Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

NASA Astrophysics Data System (ADS)

Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

2018-06-01

Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

Electronic Structure of GdCuGe Intermetallic Compound

NASA Astrophysics Data System (ADS)

Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

2018-04-01

The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

Electron beam enhanced surface modification for making highly resolved structures

DOEpatents

Pitts, John R.

1986-01-01

A method for forming high resolution submicron structures on a substrate is provided by direct writing with a submicron electron beam in a partial pressure of a selected gas phase characterized by the ability to dissociate under the beam into a stable gaseous leaving group and a reactant fragment that combines with the substrate material under beam energy to form at least a surface compound. Variations of the method provide semiconductor device regions on doped silicon substrates, interconnect lines between active sites, three dimensional electronic chip structures, electron beam and optical read mass storage devices that may include color differentiated data areas, and resist areas for use with selective etching techniques.

Electron beam enhanced surface modification for making highly resolved structures

DOEpatents

Pitts, J.R.

1984-10-10

A method for forming high resolution submicron structures on a substrate is provided by direct writing with a submicron electron beam in a partial pressure of a selected gas phase characterized by the ability to dissociate under the beam into a stable gaseous leaving group and a reactant fragment that combines with the substrate material under beam energy to form at least a surface compound. Variations of the method provide semiconductor device regions on doped silicon substrates, interconnect lines between active sites, three dimensional electronic chip structures, electron beam and optical read mass storage devices that may include color differentiated data areas, and resist areas for use with selective etching techniques.

Optically induced lattice deformations, electronic structure changes, and enhanced superconductivity in YBa 2Cu 3O 6.48

DOE PAGES

Mankowsky, R.; Fechner, M.; Forst, M.; ...

2017-02-28

Resonant optical excitation of apical oxygen vibrational modes in the normal state of underdoped YBa 2Cu 3O 6+x induces a transient state with optical properties similar to those of the equilibrium superconducting state. Amongst these, a divergent imaginary conductivity and a plasma edge are transiently observed in the photo-stimulated state. Femtosecond hard x-ray diffraction experiments have been used in the past to identify the transient crystal structure in this non-equilibrium state. Here, we start from these crystallographic features and theoretically predict the corresponding electronic rearrangements that accompany these structural deformations. Using density functional theory, we predict enhanced hole-doping of themore » CuO 2 planes. The empty chain Cu dy2-z2 orbital is calculated to strongly reduce in energy, which would increase c-axis transport and potentially enhance the interlayer Josephson coupling as observed in the THz-frequency response. From these results, we calculate changes in the soft x-ray absorption spectra at the Cu L-edge. As a result, femtosecond x-ray pulses from a free electron laser are used to probe changes in absorption at two photon energies along this spectrum and provide data consistent with these predictions.« less

Electronic and Optical Properties of Borophene, a Two-dimensional Transparent Metal.

NASA Astrophysics Data System (ADS)

Adamska, Lyudmyla; Sadasivam, Sridhar; Darancet, Pierre; Sharifzadeh, Sahar

Borophene is a recently synthesized metallic sheet that displays many similarities to graphene and has been predicted to be complimentary to graphene as a high density of states, optically transparent 2D conductor. The atomic arrangement of boron in the monolayer strongly depends on the growth substrate and significantly alters the optoelectronic properties. Here, we report a first-principles density functional theory and many-body perturbation theory study aimed at understanding the optoelectronic properties of two likely allotropes of monolayer boron that are consistent with experimental scanning tunneling microscopy images. We predict that despite both systems are metallic, the two allotropes have substantially different bandstructure and optical properties, with one structure being transparent up to 3 eV and the second weakly absorbing in the UV/Vis region. We demonstrate that this strong structure-dependence of optoelectronic properties is present with the application of strain. Lastly, we discuss the strength of electron-phonon and electron-hole interactions within these materials. Overall, we determine that precise control of the growth conditions in necessary for controlled optical properties. This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357, and the Texas Advanced Computing Center (TACC) at The University of Texas at Austin.

Comparative study on structural and optical properties of CdS films fabricated by three different low-cost techniques

NASA Astrophysics Data System (ADS)

Ravichandran, K.; Philominathan, P.

2009-03-01

Highly crystalline and transparent cadmium sulphide films were fabricated at relatively low temperature by employing an inexpensive, simplified spray technique using perfume atomizer (generally used for cosmetics). The structural, surface morphological and optical properties of the films were studied and compared with that prepared by conventional spray pyrolysis using air as carrier gas and chemical bath deposition. The films deposited by the simplified spray have preferred orientation along (1 0 1) plane. The lattice parameters were calculated as a = 4.138 Å and c = 6.718 Å which are well agreed with that obtained from the other two techniques and also with the standard data. The optical transmittance in the visible range and the optical band gap were found as 85% and 2.43 eV, respectively. The structural and optical properties of the films fabricated by the simplified spray are found to be desirable for opto-electronic applications.

Improvements of electronic and optical characteristics of n-GaN-based structures by photoelectrochemical oxidation in glycol solution

NASA Astrophysics Data System (ADS)

Shiozaki, Nanako; Hashizume, Tamotsu

2009-03-01

Surface control of n-GaN was performed by applying a photoelectrochemical oxidation method in a glycol solution to improve the optical and electronic characteristics. The fundamental properties of the oxidation were investigated. The oxidation, chemical composition, and bonding states were analyzed by x-ray photoelectron spectroscopy and micro-Auger electron spectroscopy, in which confirmed the formation of gallium oxide on the surface. The oxide formation rate was about 8 nm/min under UV illumination of 4 mW/cm2. After establishing the basic properties for control of n-GaN oxidation, the surface control technique was applied to achieve low-damage etching, enhancement of the photoluminescence intensity, and selective passivation of the air-exposed sidewalls in an AlGaN/GaN high electron mobility transistor wire structure. The capacitance-voltage measurement revealed the minimum interface-state density between GaN and anodic oxide to be about 5×1011 cm-2 eV-1, which is rather low value for compound semiconductors.

Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers

NASA Astrophysics Data System (ADS)

Hutchison, Geoffrey Rogers

Theoretical studies on a variety of oligo- and polyheterocycles elucidate their optical and charge transport properties, suggesting new, improved transparent conductive polymers. First-principles calculations provide accurate methodologies for predicting both optical band gaps of neutral and cationic oligomers and intrinsic charge transfer rates. Multidimensional analysis reveals important motifs in chemical tailorability of oligoheterocycle optical and charge transport properties. The results suggest new directions for design of novel materials. Using both finite oligomer and infinite polymer calculations, the optical band gaps in polyheterocycles follow a modified particle-in-a-box formalism, scaling approximately as 1/N (where N is the number of monomer units) in short chains, saturating for long chains. Calculations demonstrate that band structure changes upon heteroatom substitution, (e.g., from polythiophene to polypyrrole) derive from heteroatom electron affinity. Further investigation of chemical variability in substituted oligoheterocycles using multidimensional statistics reveals the interplay between heteroatom and substituent in correlations between structure and redox/optical properties of neutral and cationic species. A linear correlation between band gaps of neutral and cationic species upon oxidation of conjugated oligomers, shows redshifts of optical absorption for most species and blueshifts for small band gap species. Interstrand charge-transport studies focus on two contributors to hopping-style charge transfer rates: internal reorganization energy and the electronic coupling matrix element. Statistical analysis of chemical variability of reorganization energies in oligoheterocycles proves the importance of reorganization energy in determining intrinsic charge transfer rates (e.g., charge mobility in unsubstituted oligothiophenes). Computed bandwidths across several oligothiophene crystal packing motifs show similar electron and hole bandwidths, and show that well-known tilted and herringbone motifs in oligothiophenes are driven by electrostatic repulsion. Tilted stacks exhibit intrinsic charge-transfer rates smaller than cofacial stacks, but with lower packing energy. Given similar electron and hole bandwidths, a charge injection model explains substitution-modulated majority carrier changes in n- and p-type oligothiophene field-effect transistors.

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

NASA Astrophysics Data System (ADS)

Huang, Shouting

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

Electronic structure, optical and magnetic studies of PLD-grown (Mn, P)-doped ZnO nanocolumns at room temperature

NASA Astrophysics Data System (ADS)

Phan, The-Long; Ho, T. A.; Dang, N. T.; Nguyen, Manh Cuong; Dao, Van-Duong

2017-07-01

We prepared well-aligned Zn1-x Mn x O:yP nanocolumns (x  =  0-0.02, and y  =  0 and 1 mol%) on SiO2/Si(0 0 1) substrates by using pulsed laser deposition (PLD) and then investigated their electronic structure and optical and magnetic properties at room temperature. The analyses of x-ray photoelectron and x-ray absorption fine structure spectra revealed Mn2+ and/or P ions existing in nanocolumns, where Mn2+ ions are situated in the Zn2+ site of the ZnO-wurtzite structure. Although the incorporation of Mn2+ and/or P ions did not form secondary phases, as confirmed by x-ray and electron diffraction patterns, more lattice defects were created, and consequently changed the band-gap energy as well as the electron-phonon interactions in the nanocolumns. Magnetization versus magnetic-field measurements revealed that all the samples exhibited FM order. In particular, the (Mn, P) co-doping with x  =  0.02 and y  =  1 remarkably enhanced the magnetic moment up to 2.92 µ B/Mn. Based on the results obtained from analyzing the electronic structures, UV-Vis absorption and resonant Raman scattering spectra, and theoretical calculations, we believe that the enhancement of the FM order in (Mn, P)-doped ZnO nanocolumns is due to exchange interactions taking place between vacancy-mediated Mn2+ ions.

Structural and electronic properties of Cu2Q and CuQ (Q = O, S, Se, and Te) studied by first-principles calculations

NASA Astrophysics Data System (ADS)

Zhao, Ting; Wang, Yu-An; Zhao, Zong-Yan; Liu, Qiang; Liu, Qing-Ju

2018-01-01

In order to explore the similarity, difference, and tendency of binary copper-based chalcogenides, the crystal structure, electronic structure, and optical properties of eight compounds of Cu2Q and CuQ (Q = O, S, Se, and Te) have been calculated by density functional theory with HSE06 method. According to the calculated results, the electronic structure and optical properties of Cu2Q and CuQ present certain similarities and tendencies, with the increase of atomic number of Q elements: the interactions between Cu-Q, Cu-Cu, and Q-Q are gradually enhancing; the value of band gap is gradually decreasing, due to the down-shifting of Cu-4p states; the covalent feature of Cu atoms is gradually strengthening, while their ionic feature is gradually weakening; the absorption coefficient in the visible-light region is also increasing. On the other hand, some differences can be found, owing to the different crystal structure and component, for example: CuO presents the characteristics of multi-band gap, which is very favorable to absorb infrared-light; the electron transfer in CuQ is stronger than that in Cu2Q; the absorption peaks and intensity are very strong in the ultraviolet-light region and infrared-light region. The findings in the present work will help to understand the underlying physical mechanism of binary copper-based chalcogenides, and available to design novel copper-based chalcogenides photo-electronics materials and devices.

Electronic structure and optical properties of CsI, CsI(Ag), and CsI(Tl)

NASA Astrophysics Data System (ADS)

Zhang, Zheng; Zhao, Qiang; Li, Yang; Ouyang, Xiao-Ping

2016-05-01

The band structure, electronic density of states and optical properties of CsI and of CsI doped with silver or thallium are studied by using a first-principles calculation based on density functional theory (DFT). The exchange and the correlation potentials among the electrons are described by using the generalized gradient approximation (GGA). The results of our study show that the electronic structure changes somewhat when CsI is doped with silver or thallium. The band gaps of CsI(Ag) and CsI(Tl) are smaller than that of CsI, and the width of the conduction band of CsI is increased when CsI is doped with thallium or silver. Two peaks located in the conduction band of CsI(Ag) and CsI(Tl) are observed from their electronic densities of states. The absorption coefficients of CsI, CsI(Ag), and CsI(Tl) are zero when their photon energies are below 3.5 eV, 1.5 eV, and 3.1 eV, respectively. The results show that doping can improve the detection performance of CsI scintillators. Our study can explain why doping can improve the detection performance from a theoretical point of view. The results of our research provide both theoretical support for the luminescent mechanisms at play in scintillator materials when they are exposed to radiation and a reference for CsI doping from the point of view of the electronic structure.

The Effects of ph on Structural and Optical Characterization of Iron Oxide Thin Films

NASA Astrophysics Data System (ADS)

Tezel, Fatma Meydaneri; Özdemir, Osman; Kariper, I. Afşin

In this study, the iron oxide thin films have been produced by chemical bath deposition (CBD) method as a function of pH onto amorphous glass substrates. The surface images of the films were investigated with scanning electron microscope (SEM). The crystal structures, orientation of crystallization, crystallite sizes, and dislocation density i.e. structural properties of the thin films were analyzed with X-ray diffraction (XRD). The optical band gap (Eg), optical transmission (T%), reflectivity (R%), absorption coefficient (α), refraction index (n), extinction coefficient (k) and dielectric constant (ɛ) of the thin films were investigated depending on pH, deposition time, solution temperature, substrate temperature, thickness of the films by UV-VIS spectrometer.

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

Kopaczek, J.; Polak, M. P.; Scharoch, P.

Modulated reflectance (contactless electroreflectance (CER), photoreflectance (PR), and piezoreflectance (PzR)) has been applied to study direct optical transitions in bulk MoS{sub 2}, MoSe{sub 2}, WS{sub 2}, and WSe{sub 2}. In order to interpret optical transitions observed in CER, PR, and PzR spectra, the electronic band structure for the four crystals has been calculated from the first principles within the density functional theory for various points of Brillouin zone including K and H points. It is clearly shown that the electronic band structure at H point of Brillouin zone is very symmetric and similar to the electronic band structure at Kmore » point, and therefore, direct optical transitions at H point should be expected in modulated reflectance spectra besides the direct optical transitions at the K point of Brillouin zone. This prediction is confirmed by experimental studies of the electronic band structure of MoS{sub 2}, MoSe{sub 2}, WS{sub 2}, and WSe{sub 2} crystals by CER, PR, and PzR spectroscopy, i.e., techniques which are very sensitive to critical points of Brillouin zone. For the four crystals besides the A transition at K point, an A{sub H} transition at H point has been observed in CER, PR, and PzR spectra a few tens of meV above the A transition. The spectral difference between A and A{sub H} transition has been found to be in a very good agreement with theoretical predictions. The second transition at the H point of Brillouin zone (B{sub H} transition) overlaps spectrally with the B transition at K point because of small energy differences in the valence (conduction) band positions at H and K points. Therefore, an extra resonance which could be related to the B{sub H} transition is not resolved in modulated reflectance spectra at room temperature for the four crystals.« less

Rotational spectroscopy with an optical centrifuge.

PubMed

Korobenko, Aleksey; Milner, Alexander A; Hepburn, John W; Milner, Valery

2014-03-07

We demonstrate a new spectroscopic method for studying electronic transitions in molecules with extremely broad range of angular momentum. We employ an optical centrifuge to create narrow rotational wave packets in the ground electronic state of (16)O2. Using the technique of resonance-enhanced multi-photon ionization, we record the spectrum of multiple ro-vibrational transitions between X(3)Σg(-) and C(3)Πg electronic manifolds of oxygen. Direct control of rotational excitation, extending to rotational quantum numbers as high as N ≳ 120, enables us to interpret the complex structure of rotational spectra of C(3)Πg beyond thermally accessible levels.

Donor-impurity-related optical response and electron Raman scattering in GaAs cone-like quantum dots

NASA Astrophysics Data System (ADS)

Gil-Corrales, A.; Morales, A. L.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

2017-02-01

The donor-impurity-related optical absorption, relative refractive index changes, and Raman scattering in GaAs cone-like quantum dots are theoretically investigated. Calculations are performed within the effective mass and parabolic band approximations, using the variational procedure to include the electron-impurity correlation effects. The study involves 1 s -like, 2px-like, and 2pz-like states. The conical structure is chosen in such a way that the cone height is large enough in comparison with the base radius thus allowing the use a quasi-analytic solution of the uncorrelated Schrödinger-like electron states.

Structural and optical properties of ITO and Cu doped ITO thin films

NASA Astrophysics Data System (ADS)

Chakraborty, Deepannita; Kaleemulla, S.; Rao, N. Madhusudhana; Subbaravamma, K.; Rao, G. Venugopal

2018-04-01

(In0.95Sn0.05)2O3 and (In0.90Cu0.05Sn0.05)2O3 thin films were coated onto glass substrate by electron beam evaporation technique. The structural and optical properties of ITO and Cu doped ITO thin films have been studied by X-ray diffractometer (XRD) and UV-Vis-NIR spectrophotometer. The crystallite size obtained for ITO and Cu doped ITO thin films was in the range of 24 nm to 22 nm. The optical band gap of 4 eV for ITO thin film sample has been observed. The optical band gap decreases to 3.85 eV by doping Cu in ITO.

Structural and optical manipulation of colloidal Ge1-xSnx nanocrystals with experimentally synthesized sizes: Atomistic tight-binding theory

NASA Astrophysics Data System (ADS)

Sukkabot, Worasak

2017-02-01

Nontoxic, maintainable and cost-effective group IV semiconductors are gorgeous for an expansive range of electronic and optoelectronic applications, even though the presence of the indirect band gap obstructs the optical performance. However, band structures can be modified from indirect to direct band gaps by constructing the nanostructures or by alloying with tin (Sn) material. In the study presented here, I investigate the impact of ion-centred types, Sn compositions and dimensions on the electronic structures and optical properties in Ge1-xSnx diamond cubic nanocrystals of the experimentally synthesized Sn contents and diameters using the atomistic tight-binding theory (TB) in the conjunction with the configuration interaction description (CI). The analysis of the mechanism suggests that the physical properties are mainly sensitive with ion-centred types (anion (a) and cation (c)), Sn compositions and dimensions of Ge1-xSnx diamond cubic nanocrystals. The reduction of optical band gaps is reported with the increasing diameters and Sn alloying contents. The visible spectral range is obtained allowing for the applications in bio imaging and chemical sensing. The optical band gaps based on tight-binding calculations are in close agreement with the experimental data for Ge1-xSnx nanocrystals with diameter of 2.1 nm, while for Ge1-xSnx nanocrystals with diameter of 2.7 nm there is a discrepancy of 0.4 eV with experimental results and first-principles calculations. An improvement in the luminescence properties of such Ge1-xSnx nanocrystals becomes possible in the presence of the Sn contents. The electron-hole coulomb interaction is reduced with the increasing Sn components, while the electron-hole exchange interaction is increased with the increasing Sn contents. In addition, I have to point out an astonishing phenomenon, stokes shift and fine structure splitting, with the aim for the realization of the entangled source. The stokes shift and fine structure splitting are enhanced with the increasing Sn contents and decreasing diameters as can be elucidated by the trend of ground electron-hole wave function overlaps. Ge1-xSnx nanocrystal with Sn-free content and large size is the best candidate to be a source of entangled photon pairs. Finally, the combinations of direct band gap character and broad tunable visible spectra advise the promise for use in optoelectronic devices as well as solar cells.

Electronic properties of wurtzite-phase InP nanowires determined by optical and magneto-optical spectroscopy

NASA Astrophysics Data System (ADS)

De Luca, Marta; Polimeni, Antonio

2017-12-01

Thanks to their peculiar shape and dimensions, semiconductor nanowires (NWs) are emerging as building components of novel devices. The presence of wurtzite (WZ) phase in the lattice structure of non-nitride III-V NWs is one of the most surprising findings in these nanostructures: this phase, indeed, cannot be found in the same materials in the bulk form, where the zincblende (ZB) structure is ubiquitous, and therefore the WZ properties are poorly known. This review focuses on WZ InP NWs, because growth techniques have reached a high degree of control on the structural properties of this material, and optical studies performed on high-quality samples have allowed determining the most useful electronic properties, which are reviewed here. After an introduction summarizing the reasons for the interest in WZ InP nanowires (Sec. I), we give an overview on growth process and structural and optical properties of WZ InP NWs (Sec. II). In Sec. III, a complete picture of the energy and symmetry of the lowest-energy conduction and valence bands, as assessed by polarization-resolved photoluminescence (PL) and photoluminescence-excitation (PLE) studies is drawn and compared to all the available theoretical information. The elastic properties of WZ InP (determined by PL under hydrostatic pressure) and the radiative recombination dynamics of spatially direct and indirect (namely, occurring across the WZ/ZB interfaces) transitions are also discussed. Section IV, focuses on the magneto-optical studies of WZ InP NWs. The diagram of the energy levels of excitons in WZ materials—with and without magnetic field—is first provided. Then, all theoretical and experimental information available about the changes in the transport properties (i.e., carrier effective mass) caused by the ZB→WZ phase variation are reviewed. Different NW/magnetic field geometrical configurations, sensitive to polarization selection rules, highlight anisotropies in the diamagnetic shifts, Zeeman splitting, and field-induced circular dichroism of the emitted light. These characteristics are indeed inherent to the NW crystal symmetry. Such an exhaustive summary of the electronic properties of WZ InP NWs (energy, symmetry, thermal-, and pressure-induced shift of near band gap electronic bands, impurities binding energy, WZ and ZB band-offset values, exciton lifetime, exciton, electron, and hole effective masses) is valuable in the prediction of fundamental device parameters or as a reference for detailed band-structure calculations, as summarized in the last section (Sec. V), where also the open issues are critically discussed.

Influence of interface layer on optical properties of sub-20 nm-thick TiO2 films

NASA Astrophysics Data System (ADS)

Shi, Yue-Jie; Zhang, Rong-Jun; Li, Da-Hai; Zhan, Yi-Qiang; Lu, Hong-Liang; Jiang, An-Quan; Chen, Xin; Liu, Juan; Zheng, Yu-Xiang; Wang, Song-You; Chen, Liang-Yao

2018-02-01

The sub-20 nm ultrathin titanium dioxide (TiO2) films with tunable thickness were deposited on Si substrates by atomic layer deposition (ALD). The structural and optical properties were acquired by transmission electron microscopy, atomic force microscopy and spectroscopic ellipsometry. Afterwards, a constructive and effective method of analyzing interfaces by applying two different optical models consisting of air/TiO2/Ti x Si y O2/Si and air/effective TiO2 layer/Si, respectively, was proposed to investigate the influence of interface layer (IL) on the analysis of optical constants and the determination of band gap of TiO2 ultrathin films. It was found that two factors including optical constants and changing components of the nonstoichiometric IL could contribute to the extent of the influence. Furthermore, the investigated TiO2 ultrathin films of 600 ALD cycles were selected and then annealed at the temperature range of 400-900 °C by rapid thermal annealing. Thicker IL and phase transition cause the variation of optical properties of TiO2 films after annealing and a shorter electron relaxation time reveals the strengthened electron-electron and electron-phonon interactions in the TiO2 ultrathin films at high temperature. The as-obtained results in this paper will play a role in other studies of high dielectric constants materials grown on Si substrates and in the applications of next generation metal-oxide-semiconductor devices.

General mechanism involved in subwavelength optics of conducting microstructures: charge-oscillation-induced light emission and interference.

PubMed

Huang, Xian-Rong; Peng, Ru-Wen

2010-04-01

Interactions between light and conducting microstructures or nanostructures can result in a variety of novel phenomena, but their underlying mechanisms have not been completely understood. From calculations of surface charge density waves on conducting gratings and by comparing them with classical surface plasmons, we revealed a general yet concrete picture regarding the coupling of light to free electron oscillation on structured conducting surfaces that can lead to oscillating subwavelength charge patterns (i.e., structured surface plasmons). New wavelets emitted from these light sources then destructively interfere to form evanescent waves. This principle, usually combined with other mechanisms, is mainly a geometrical effect that can be universally involved in light scattering from all periodic and non-periodic structures containing free electrons. This picture may provide clear guidelines for developing conductor-based nano-optical devices.

Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

NASA Astrophysics Data System (ADS)

Erum, Nazia; Iqbal, Muhammad Azhar

2017-11-01

The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

Two-photon or higher-order absorbing optical materials and methods of use

NASA Technical Reports Server (NTRS)

Marder, Seth (Inventor); Perry, Joseph (Inventor)

2012-01-01

Compositions capable of simultaneous two-photon absorption and higher order absorptivities are provided. Compounds having a donor-pi-donor or acceptor-pi-acceptor structure are of particular interest, where the donor is an electron donating group, acceptor is an electron accepting group, and pi is a pi bridge linking the donor and/or acceptor groups. The pi bridge may additionally be substituted with electron donating or withdrawing groups to alter the absorptive wavelength of the structure. Also disclosed are methods of generating an excited state of such compounds through optical stimulation with light using simultaneous absorption of photons of energies individually insufficient to achieve an excited state of the compound, but capable of doing so upon simultaneous absorption of two or more such photons. Applications employing such methods are also provided, including controlled polymerization achieved through focusing of the light source(s) used.

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals.

PubMed

Liu, Qi-Jun; Jiao, Zhen; Liu, Fu-Sheng; Liu, Zheng-Tang

2016-06-07

The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory. The calculated results showed the obtained lattice constants to increase with increasing atomic number, and the X-doping to be energetically more favorable under Al-rich conditions. The calculated electronic properties showed decreased bandgaps with increasing atomic number, which was due to the better covalent hybridizations after sulfuration doping. The enhanced covalency was further confirmed by calculating the Mulliken atomic populations and bond populations. The density of states indicated the increase of the contribution to antibonding from the X-p states to be a benefit for p-type conductivity. Moreover, the X-doping induced a red shift of the absorption edge.

ZnO nanorods for electronic and photonic device applications

NASA Astrophysics Data System (ADS)

Yi, Gyu-Chul; Yoo, Jinkyoung; Park, Won Il; Jung, Sug Woo; An, Sung Jin; Kim, H. J.; Kim, D. W.

2005-11-01

We report on catalyst-free growth of ZnO nanorods and their nano-scale electrical and optical device applications. Catalyst-free metalorganic vapor-phase epitaxy (MOVPE) enables fabrication of size-controlled high purity ZnO single crystal nanorods. Various high quality nanorod heterostructures and quantum structures based on ZnO nanorods were also prepared using the MOVPE method and characterized using scanning electron microscopy, transmission electron microscopy, and optical spectroscopy. From the photoluminescence spectra of ZnO/Zn 0.8Mg 0.2O nanorod multi-quantum-well structures, in particular, we observed a systematic blue-shift in their PL peak position due to quantum confinement effect of carriers in nanorod quantum structures. For ZnO/ZnMgO coaxial nanorod heterostructures, photoluminescence intensity was significantly increased presumably due to surface passivation and carrier confinement. In addition to the growth and characterizations of ZnO nanorods and their quantum structures, we fabricated nanoscale electronic devices based on ZnO nanorods. We report on fabrication and device characteristics of metal-oxidesemiconductor field effect transistors (MOSFETs), Schottky diodes, and metal-semiconductor field effect transistors (MESFETs) as examples of the nanodevices. In addition, electroluminescent devices were fabricated using vertically aligned ZnO nanorods grown p-type GaN substrates, exhibiting strong visible electroluminescence.

Electronic and Crystalline Structure, Magnetic Response, and Optical Characterization of Rare-Earth Ruthenate Sr2HoRuO6

NASA Astrophysics Data System (ADS)

Velásquez Moya, X. A.; Cardona, R.; Villa Hernández, J. I.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-03-01

Sr2HoRuO6 ceramic has been synthesized and its structural, morphological, magnetic, optical, and electronic properties studied. Rietveld refinement of x-ray diffraction patterns revealed that this oxide material crystallizes in monoclinic perovskite structure in space group P2 1 /n (no. 14). Scanning electron microscopy revealed polycrystalline surface morphology. x-Ray dispersive spectroscopy suggested that Sr2HoRuO6 was obtained with expected stoichiometry. Magnetic susceptibility curves as a function of temperature revealed ferrimagnetic feature of this material below the Néel temperature T N of 14 K. Evidence of magnetic disorder was provided by the irreversibility observed in the zero-field-cooled and field-cooled responses of the susceptibility below T irr = 169 K. Analysis of the diffuse reflectance spectrum suggested that this material behaves as a semiconductor with energy gap E g of 1.38 eV. Results of band structure and density-of-states calculations are in agreement with the interpretation of Sr2HoRuO6 as a semiconductor. The ferrimagnetic behavior is interpreted as due to exchange mechanisms of d-f (Ru-O-Ho) electrons. The effective magnetic moment calculated from density functional theory was 93.5% of the experimental value obtained from Curie-Weiss fitting of the susceptibility curve.

Lattice damage assessment and optical waveguide properties in LaAlO3 single crystal irradiated with swift Si ions

NASA Astrophysics Data System (ADS)

Liu, Y.; Crespillo, M. L.; Huang, Q.; Wang, T. J.; Liu, P.; Wang, X. L.

2017-02-01

As one of the representative ABO3 perovskite-structured oxides, lanthanum aluminate (LaAlO3) crystal has emerged as one of the most valuable functional-materials, and has attracted plenty of fundamental research and promising applications in recent years. Electronic, magnetic, optical and other properties of LaAlO3 strongly depend on its crystal structure, which could be strongly modified owing to the nuclear or electronic energy loss deposited in an ion irradiation environment and, therefore, significantly affecting the performance of LaAlO3-based devices. In this work, utilizing swift (tens of MeV) Si-ion irradiation, the damage behavior of LaAlO3 crystal induced by nuclear or electronic energy loss has been studied in detail utilizing complementary characterization techniques. Differing from other perovskite-structured crystals in which the electronic energy loss could lead to the formation of an amorphous region based on the thermal spike mechanism, in this case, intense electronic energy loss in LaAlO3 will not induce any obvious structural damage. The effects of ion irradiation on the mechanical properties, including hardness increase and elastic modulus decrease, have been confirmed. On the other hand, considering the potential applications of LaAlO3 in the field of integrated optoelectronics, the optical-waveguide properties of the irradiation region have been studied. The significant correspondence (symmetrical inversion) between the iWKB-reconstructed refractive-index profile and SRIM-simulated dpa profile further proves the effects (irradiation-damage production and refractive-index decrease) of nuclear energy loss during the swift-ion penetration process in LaAlO3 crystal. In the case of the rather-thick damage layer produced by swift-ion irradiation, obtaining a damage profile will be constrained owing to the analysis-depth limitation of the characterization techniques (RBS/channeling), and our analysis process (optical guided-mode measurement and subsequent refractive-index-profile reconstruction) also provides a new approach to study the damage behavior (damage profile) once the functional relationship between the refractive index and lattice disorder for the specific material could be determined.

Effects of increasing number of rings on the ion sensing ability of CdSe quantum dots: a theoretical study

NASA Astrophysics Data System (ADS)

Malik, Pragati; Kakkar, Rita

2018-04-01

A computational study on the structural and electronic properties of a special class of artificial atoms, known as quantum dots, has been carried out. These are semiconductors with unique optical and electronic properties and have been widely used in various applications, such as bio-sensing, bio-imaging, and so on. We have considered quantum dots belonging to II-VI types of semiconductors, due to their wide band gap, possession of large exciton binding energies and unique optical and electronic properties. We have studied their applications as chemical ion sensors by beginning with the study of the ion sensing ability of (CdSe) n ( n = 3, 6, 9 which are in the size range of 0.24, 0.49, 0.74 nm, respectively) quantum dots for cations of the zinc triad, namely Zn2+, Cd2+, Hg2+, and various anions of biological and environmental importance, and studied the effect of increasing number of rings on their ion sensing ability. The various structural, electronic, and optical properties, their interaction energies, and charge transfer on interaction with metal ions and anions have been calculated and reported. Our studies indicate that the CdSe quantum dots can be employed as sensors for both divalent cations and anions, but they can sense cations better than anions.

Phonon-assisted optical absorption in BaSnO 3 from first principles

NASA Astrophysics Data System (ADS)

Monserrat, Bartomeu; Dreyer, Cyrus E.; Rabe, Karin M.

2018-03-01

The perovskite BaSnO3 provides a promising platform for the realization of an earth-abundant n -type transparent conductor. Its optical properties are dominated by a dispersive conduction band of Sn 5 s states and by a flatter valence band of O 2 p states, with an overall indirect gap of about 2.9 eV . Using first-principles methods, we study the optical properties of BaSnO3 and show that both electron-phonon interactions and exact exchange, included using a hybrid functional, are necessary to obtain a qualitatively correct description of optical absorption in this material. In particular, the electron-phonon interaction drives phonon-assisted optical absorption across the minimum indirect gap and therefore determines the absorption onset, and it also leads to the temperature dependence of the absorption spectrum. Electronic correlations beyond semilocal density functional theory are key to determine the dynamical stability of the cubic perovskite structure, as well as the correct energies of the conduction bands that dominate absorption. Our work demonstrates that phonon-mediated absorption processes should be included in the design of novel transparent conductor materials.

First-principles prediction of solar radiation shielding performance for transparent windows of GdB{sub 6}

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

Xiao, Lihua, E-mail: xiaolihua@git.edu.cn; School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083; Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003

2016-04-28

The structural, electronic, magnetic, and optical properties of GdB{sub 6} are studied using the first-principles calculations. Calculated values for magnetic and optical properties and lattice constant are found to be consistent with previously reported experimental results. The calculated results show that GdB{sub 6} is a perfect near-infrared absorption/reflectance material that could serve as a solar radiation shielding material for windows with high visible light transmittance, similar to LaB{sub 6}, which is assigned to its plasma oscillation and a collective oscillation (volume plasmon) of carrier electrons. It was found that the magnetic 4f electrons of Gd are not relevant to themore » important optical properties of GdB{sub 6}. These theoretical studies serve as a reference for future studies.« less

Optical properties of an indium doped CdSe nanocrystal: A density functional approach

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

Salini, K.; Mathew, Vincent, E-mail: vincent@cukerala.ac.in; Mathew, Thomas

2016-05-06

We have studied the electronic and optical properties of a CdSe nanocrystal doped with n-type impurity atom. First principle calculations of the CdSe nanocrystal based on the density functional theory (DFT), as implemented in the Vienna Ab Initio Simulation Package (VASP) was used in the calculations. We have introduced a single Indium impurity atom into CdSe nanocrystal with 1.3 nm diameter. Nanocrystal surface dangling bonds are passivated with hydrogen atom. The band-structure, density of states and absorption spectra of the doped and undopted nanocrystals were discussed. Inclusion of the n-type impurity atom introduces an additional electron in conduction band, and significantlymore » alters the electronic and optical properties of undoped CdSe nanocrystal. Indium doped CdSe nannocrystal have potential applications in optoelectronic devices.« less

Size and shape dependence of electronic and optical excitations in TiO2 nanocrystals

NASA Astrophysics Data System (ADS)

Baishya, Kopinjol; Ogut, Serdar

2013-03-01

We present results for the electronic structures, quasi-particle gaps, and the absorption spectra of TiO2 nanocrystals of both rutile and anatase phases with various shapes, sizes, and surfaces exposed. We study the size and shape dependences of these electronic and optical properties, computed both within time-dependent density functional theory and many-body perturbation methods such as the GW-BSE, using appropriately passivated nanocrystals to mimic bulk termination. Surface effects are examined by using nanocrystals of various sizes with particular surfaces, such as (110) in rutile and (101) in anatase phases, exposed. We interpret the resulting optical absorption spectra of these nanocrystals in terms of the bulk spectra and compare them with predictions from classical Mie-Gans theory. This work was supported by the DOE Grant No. DE-FG02-09ER16072.

Electrical and optical transport properties of single layer WSe2

NASA Astrophysics Data System (ADS)

Tahir, M.

2018-03-01

The electronic properties of single layer WSe2 are distinct from the famous graphene due to strong spin orbit coupling, a huge band gap and an anisotropic lifting of the degeneracy of the valley degree of freedom under Zeeman field. In this work, band structure of the monolayer WSe2 is evaluated in the presence of spin and valley Zeeman fields to study the electrical and optical transport properties. Using Kubo formalism, an explicit expression for the electrical Hall conductivity is examined at finite temperatures. The electrical longitudinal conductivity is also evaluated. Further, the longitudinal and Hall optical conductivities are analyzed. It is observed that the contributions of the spin-up and spin-down states to the power absorption spectrum depend on the valley index. The numerical results exhibit absorption peaks as a function of photon energy, ℏ ω, in the range ∼ 1.5 -2 eV. Also, the optical response lies in the visible frequency range in contrast to the conventional two-dimensional electron gas or graphene where the response is limited to terahertz regime. This ability to isolate carriers in spin-valley coupled structures may make WSe2 a promising candidate for future spintronics, valleytronics and optical devices.

Effect of conduction band non-parabolicity on the optical gain of quantum cascade lasers based on the effective two-band finite difference method

NASA Astrophysics Data System (ADS)

Cho, Gookbin; Kim, Jungho

2017-09-01

We theoretically investigate the effect of conduction band non-parabolicity (NPB) on the optical gain spectrum of quantum cascade lasers (QCLs) using the effective two-band finite difference method. Based on the effective two-band model to consider the NPB effect in the multiple quantum wells (QWs), the wave functions and confined energies of electron states are calculated in two different active-region structures, which correspond to three-QW single-phonon and four-QW double-phonon resonance designs. In addition, intersubband optical dipole moments and polar-optical-phonon scattering times are calculated and compared without and with the conduction band NPB effect. Finally, the calculation results of optical gain spectra are compared in the two QCL structures having the same peak gain wavelength of 8.55 μm. The gain peaks are greatly shifted to longer wavelengths and the overall gain magnitudes are slightly reduced when the NPB effect is considered. Compared with the three-QW active-region design, the redshift of the peak gain is more prominent in the four-QW active-region design, which makes use of higher electronic states for the lasing transition.

Tungsten Oxide Photonic Crystals as Optical Transducer for Gas Sensing.

PubMed

Amrehn, Sabrina; Wu, Xia; Wagner, Thorsten

2018-01-26

Some metal oxide semiconductors, such as tungsten trioxide or tin dioxide, are well-known as resistive transducers for gas sensing and offer high sensitivities down to the part per billion level. Electrical signal read-out, however, limits the information obtained on the electronic properties of metal oxides to a certain frequency range and its application because of the required electrical contacts. Therefore, a novel approach for building an optical transducer for gas reactions utilizing metal oxide photonic crystals is presented here. By the rational design of the structure and composition it is possible to synthesize a functional material which allows one to obtain insight into its electronic properties in the optical frequency range with simple experimental measures. The concept is demonstrated by tungsten trioxide inverse opal structure as optical transducer material for hydrogen sensing. The sensing behavior is analyzed in a temperature range from room temperature to 500 °C and in a wide hydrogen concentration range (3000 ppm to 10%). The sensing mechanism is mainly the refractive index change resulting from hydrogen intercalation in tungsten trioxide, but the back reaction has also impact on the optical properties of this system. Detailed chemical reaction studies provide suggestions for specific sensing conditions.

Fiber-Optic Distribution Of Pulsed Power To Multiple Sensors

NASA Technical Reports Server (NTRS)

Kirkham, Harold

1996-01-01

Optoelectronic systems designed according to time-sharing scheme distribute optical power to multiple integrated-circuit-based sensors in fiber-optic networks. Networks combine flexibility of electronic sensing circuits with advantage of electrical isolation afforded by use of optical fibers instead of electrical conductors to transmit both signals and power. Fiber optics resist corrosion and immune to electromagnetic interference. Sensor networks of this type useful in variety of applications; for example, in monitoring strains in aircraft, buildings, and bridges, and in monitoring and controlling shapes of flexible structures.

Waveguide metatronics: Lumped circuitry based on structural dispersion

PubMed Central

Li, Yue; Liberal, Iñigo; Della Giovampaola, Cristian; Engheta, Nader

2016-01-01

Engineering optical nanocircuits by exploiting modularization concepts and methods inherited from electronics may lead to multiple innovations in optical information processing at the nanoscale. We introduce the concept of “waveguide metatronics,” an advanced form of optical metatronics that uses structural dispersion in waveguides to obtain the materials and structures required to construct this class of circuitry. Using numerical simulations, we demonstrate that the design of a metatronic circuit can be carried out by using a waveguide filled with materials with positive permittivity. This includes the implementation of all “lumped” circuit elements and their assembly in a single circuit board. In doing so, we extend the concepts of optical metatronics to frequency ranges where there are no natural plasmonic materials available. The proposed methodology could be exploited as a platform to experimentally validate optical metatronic circuits in other frequency regimes, such as microwave frequency setups, and/or to provide a new route to design optical nanocircuitry. PMID:27386566

Optical signature of Weyl electronic structures in tantalum pnictides Ta P n (P n = P, As)

NASA Astrophysics Data System (ADS)

Kimura, Shin-ichi; Yokoyama, Hiroko; Watanabe, Hiroshi; Sichelschmidt, Jörg; Süß, Vicky; Schmidt, Marcus; Felser, Claudia

2017-08-01

To investigate the electronic structure of Weyl semimetals Ta P n (P n = P, As), optical conductivity [σ (ω )] spectra are measured over a wide range of photon energies and temperatures, and these measured values are compared with band calculations. Two significant structures can be observed: a bending structure at ℏ ω ˜85 meV in TaAs, and peaks at ℏ ω ˜ 50 meV (TaP) and ˜30 meV (TaAs). The bending structure can be explained by the interband transition between saddle points connecting a set of W2 Weyl points. The temperature dependence of the peak intensity can be fitted by assuming the interband transition between saddle points connecting a set of W1 Weyl points. Owing to the different temperature dependence of the Drude weight in both materials, it is found that the Weyl points of TaAs are located near the Fermi level, whereas those of TaP are further away.

Electronic and optical properties of α-InX (X = S, Se and Te) monolayer: Under strain conditions

NASA Astrophysics Data System (ADS)

Jalilian, Jaafar; Safari, Mandana

2017-04-01

Using ab initio study, the structural, electronic and optical properties of α-InX (X = S, Se and Te) are investigated under tensile and compressive strain conditions. The results illustrate that exerting biaxial tensile and compressive strain conditions can lead to a tunable energy gap with a linear trend. The shape of valence band maximum (VBM) and conduction band minimum (CBM) is so sensitive to applying tensile and compressive strain. Besides, a shift in optical spectra toward shorter wavelength (blue shift) occurs under compression. The exerting tensile strain, on the other hand, gives rise to a red shift in optical spectra correspondingly. The results have been presented that InX monolayers can be good candidates for optoelectronic applications as well.

Structural, Optical, and Photocatalytic Properties of Quasi-One-Dimensional Nanocrystalline ZnO, ZnOC:nC Composites, and C-doped ZnO

NASA Astrophysics Data System (ADS)

Shalaeva, E. V.; Gyrdasova, O. I.; Krasilnikov, V. N.; Melkozerova, M. A.; Baklanova, I. V.; Buldakova, L. Yu.

Various thermolysis rotes of zinc glicolate complexes are considered for the synthesis of quasi-one-dimensional nanostructured aggregates ZnO and Zn-O-C used as photocatalysts. Structural features of quasi-one-dimensional aggregates Zn-O-C and ZnO are investigated in detail. Transmission electron microscopy, Raman spectroscopy, and electron paramagnetic resonance spectroscopy methods demonstrate that the aggregates Zn-O-C have either composite structure (ZnO crystallites in amorphous carbon matrix) or a C-doped ZnO single-phase structure depending on heat treatment conditions, and that all the aggregates exhibit as a rule a tubular morphology, a nanocrystalline structure with a high specific surface area, and a high concentration of singly charged oxygen vacancies. The mechanism of the nanocrystalline structure formation is discussed and the effect of thermolysis condition on the formation of the textured structure of aggregates is investigated. The results of examination of the photocatalytic and optical absorption properties of the synthesized aggregates are presented. The photocatalytic activity for the hydroquinone oxidation reaction under ultraviolet and visible light increases in the series: the reference ZnO powder, quasi-one-dimensional ZnO, quasi-one-dimensional aggregates C-doped ZnO, and this tendency correlates with the reduction of the optical gap width. As a result of our studies, we have arrived at an important conclusion that thermal treatment of ZnO:nC composites allows a C-doped ZnO with high catalytic activity. This increasing photoactivity of C-doped ZnO aggregates is attributed to the optimal specific surface area and electron-energy spectrum restructuring to be produced owing to the presence of singly charged oxygen vacancies and carbon dissolved in the ZnO lattice.

High-Resolution Two-Dimensional Optical Spectroscopy of Electron Spins

NASA Astrophysics Data System (ADS)

Salewski, M.; Poltavtsev, S. V.; Yugova, I. A.; Karczewski, G.; Wiater, M.; Wojtowicz, T.; Yakovlev, D. R.; Akimov, I. A.; Meier, T.; Bayer, M.

2017-07-01

Multidimensional coherent optical spectroscopy is one of the most powerful tools for investigating complex quantum mechanical systems. While it was conceived decades ago in magnetic resonance spectroscopy using microwaves and radio waves, it has recently been extended into the visible and UV spectral range. However, resolving MHz energy splittings with ultrashort laser pulses still remains a challenge. Here, we analyze two-dimensional Fourier spectra for resonant optical excitation of resident electrons to localized trions or donor-bound excitons in semiconductor nanostructures subject to a transverse magnetic field. Particular attention is devoted to Raman coherence spectra, which allow one to accurately evaluate tiny splittings of the electron ground state and to determine the relaxation times in the electron spin ensemble. A stimulated steplike Raman process induced by a sequence of two laser pulses creates a coherent superposition of the ground-state doublet which can be retrieved only optically because of selective excitation of the same subensemble with a third pulse. This provides the unique opportunity to distinguish between different complexes that are closely spaced in energy in an ensemble. The related experimental demonstration is based on photon-echo measurements in an n -type CdTe /(Cd ,Mg )Te quantum-well structure detected by a heterodyne technique. The difference in the sub-μ eV range between the Zeeman splittings of donor-bound electrons and electrons localized at potential fluctuations can be resolved even though the homogeneous linewidth of the optical transitions is larger by 2 orders of magnitude.

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

NASA Astrophysics Data System (ADS)

Williams, Gareth O.; Künzel, S.; Daboussi, S.; Iwan, B.; Gonzalez, A. I.; Boutu, W.; Hilbert, V.; Zastrau, U.; Lee, H. J.; Nagler, B.; Granados, E.; Galtier, E.; Heimann, P.; Barbrel, B.; Dovillaire, G.; Lee, R. W.; Dunn, J.; Recoules, V.; Blancard, C.; Renaudin, P.; de la Varga, A. G.; Velarde, P.; Audebert, P.; Merdji, H.; Zeitoun, Ph.; Fajardo, M.

2018-02-01

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. We compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data, suggestive of a temperature-dependent electronic structure in warm dense matter.

X-ray diffraction, crystal structure, and spectral features of the optical susceptibilities of single crystals of the ternary borate oxide lead bismuth tetraoxide, PbBiBO4.

PubMed

Reshak, Ali Hussain; Kityk, I V; Auluck, S; Chen, Xuean

2009-05-14

The all-electron full-potential linearized augmented plane-wave method has been used for an ab initio theoretical study of the band structure, the spectral features of the optical susceptibilities, the density of states, and the electron charge density for PbBiBO4. Our calculations show that the valence-band maximum (VBM) and conduction-band minimum (CBM) are located at the center of the Brillouin zone, resulting in a direct energy gap of about 3.2 eV. We have synthesized the PbBiBO4 crystal by employing a conventional solid-state reaction method. The theoretical calculations in this work are based on the structure built from our measured atomic parameters. We should emphasize that the observed experimental X-ray diffraction (XRD) pattern is in good agreement with the theoretical one, confirming that our structural model is valid. Our calculated bond lengths show excellent agreement with the experimental data. This agreement is attributed to our use of full-potential calculations. The spectral features of the optical susceptibilities show a small positive uniaxial anisotropy.

Effect of Varying Pnictogen Elements (Pn=N, P, As, Sb, Bi) on the Optoelectronic Properties of SrZn2Pn2

NASA Astrophysics Data System (ADS)

Murtaza, G.; Yousaf, N.; Laref, A.; Yaseen, M.

2018-03-01

Pnictogen-based Zintl compounds have fascinating properties. Nowadays these compounds have gained exceptional interest in thermoelectric and optoelectronic fields. Therefore, in this work the structural, electronic and optical properties of SrZn2Pn2 (Pn=N, P, As, Sb, Bi) compounds were studied using state-of-the-art density functional theory. The optimised lattice parameters (ɑ, c, c/ɑ and bond lengths) are consistent with the experimental results. The bulk moduli and c/a showed a decrease when changing the Pnictogen (Pn) anion from N to Bi in SrZn2Pn2 (Pn=N, P, As, Sb, Bi). The modified Becke-Johnson potential is used for band structure calculations. All compounds show semiconducting behaviour except SrZn2Bi2, which is metallic. Pn-p, Zn-d and Sr-d play an important role in defining the electronic structure of the compounds. The optical conductivity and absorption coefficient strength are high in visible and ultraviolet regions. These band structures and optical properties clearly show that SrZn2Pn2 compounds are potential candidates in the fields of optoelectronic and photonic devices.

Measurements Verifying the Optics of the Electron Drift Instrument

NASA Astrophysics Data System (ADS)

Kooi, Vanessa; Kletzing, Craig; Bounds, Scott; Sigsbee, Kristine M.

2015-04-01

Magnetic reconnection is the process of breaking and reconnecting of opposing magnetic field lines, and is often associated with tremendous energy transfer. The energy transferred by reconnection directly affects people through its influence on geospace weather and technological systems - such as telecommunication networks, GPS, and power grids. However, the mechanisms that cause magnetic reconnection are not well understood. The Magnetospheric Multi-Scale Mission (MMS) will use four spacecraft in a pyramid formation to make three-dimensional measurements of the structures in magnetic reconnection occurring in the Earth's magnetosphere.The spacecraft will repeatedly sample these regions for a prolonged period of time to gather data in more detail than has been previously possible. MMS is scheduled to be launched in March of 2015. The Electron Drift Instrument (EDI) will be used on MMS to measure the electric fields associated with magnetic reconnection. The EDI is a device used on spacecraft to measure electric fields by emitting an electron beam and measuring the E x B drift of the returning electrons after one gyration. This paper concentrates on measurements of the EDI’s optics system. The testing process includes measuring the optics response to a uni-directional electron beam. These measurements are used to verify the response of the EDI's optics and to allow for the optimization of the desired optics state. The measurements agree well with simulations and we are confident in the performance of the EDI instrument.

Electronic structure and linear optical properties of ZnSe and ZnSe:Mn.

PubMed

Su, Kang; Wang, Yuhua

2010-03-01

As an important wide band-gap II-VI semiconductor, ZnSe has attracted much attention for its various applications in photo-electronic devices such as blue light-emitting diodes and blue-green diode lasers. Mn-doped ZnSe is an excellent quantum dot material. The electronic structures of the sphalerite ZnSe and ZnSe:Mn were calculated using the Vienna ab initio Simulation Package with ultra-soft pseudo potentials and Material Studio. The calculated equilibrium lattice constants agree well with the experimental values. Using the optimized equilibrium lattice constants, the densities of states and energy band structures were further calculated. By analyzing the partial densities of states, the contributions of different electron states in different atoms were estimated. The p states of Zn mostly contribute to the top of the valence band, and the s states of Zn and the s states of Se have major effects on the bottom of the conduction band. The calculated results of ZnSe:Mn show the band gap was changed from 2.48 to 1.1 eV. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.

The effects of rearing light level and duration differences on the optic nerve, brain, and associated structures in developing zebrafish larvae: a light and transmission electron microscope study.

PubMed

Chapman, George B; Tarboush, Rania; Connaughton, Victoria P

2012-03-01

The ultrastructure of the optic nerve, brain, and some associated structures of larval zebrafish, grown under three different light regimens were studied. Fish grown under cyclic light (control), constant dark (CD), and constant light (CL) were studied for 4 and 8 days postfertilization (dpf). We also studied the control and CD fish at 15 dpf. The brains of the control and CL fish were larger at 4 dpf than at 8 dpf. In all 4 dpf fish, the brain occupied the entire expanse between the two retinas and the optic nerve extended the shortest distance between the retina and the brain. The 15 dpf zebrafish had the smallest brain size. Groups of skeletal muscle cells associated with the optic nerves became visible in all older larvae. In the 15 dpf larvae, bulges and dilations in the optic nerve occurred as it reached the brain and optic chiasms occurred proximal to the brain. Electron microscopy yielded information about myelinated and unmyelinated axons in the optic nerve, the dimensions of neurotubules, neurofilaments, and myofilaments, including a unique variation in actin myofilaments, and a confirmation of reported myosin myofilament changes (but with dimensions). We also describe the ultrastructure of a sheath-like structure that is confluent over the optic nerve and the brain, which has not been described before in zebrafish. Also presented are images of associated fibroblasts, epithelial cells lining the mouth, cartilage plates, blood vessels, nerve bundles, and skeletal muscle cells, most of which have not been previously described in the literature. Copyright © 2012 Wiley Periodicals, Inc.

Structure and optical properties of evaporated films of the Cr- and V-group metals

NASA Technical Reports Server (NTRS)

Nestell, J. E., Jr.; Christy, R. W.; Cohen, M. H.; Ruben, G. C.

1980-01-01

Thin films of Cr, Mo, and W rapidly evaporated in high vacuum (5 x 10 to the -7th torr) onto room-temperature substrates show anomalously low reflectance (compared to bulk samples). From electron and X-ray diffraction and electron microscopy, the normal bcc crystal structure is found, but with very fine grains. Columnar grains about 100 A in diameter were separated by a less dense grain-boundary network about 10-A wide. The measured optical conductivity agrees with an inhomogeneous-medium model that assumes the normal crystalline conductivity for the grain interiors, with model parameters that correlate to the observed columnar grain size. In contrast, V and Nb films rapidly evaporated onto room-temperature substrates have the reflectance of bulk crystalline material. On liquid-nitrogen temperature substrates, however, V and Nb have normal bcc crystal structure but with small flat-plate grains, and the same model, with appropriate parameters, accounts for the optical conductivity. The difference between these two groups apparently depends on residual gases segregated at the grain boundaries in the Cr-group films.

Watching the dynamics of electrons and atoms at work in solar energy conversion.

PubMed

Canton, S E; Zhang, X; Liu, Y; Zhang, J; Pápai, M; Corani, A; Smeigh, A L; Smolentsev, G; Attenkofer, K; Jennings, G; Kurtz, C A; Li, F; Harlang, T; Vithanage, D; Chabera, P; Bordage, A; Sun, L; Ott, S; Wärnmark, K; Sundström, V

2015-01-01

The photochemical reactions performed by transition metal complexes have been proposed as viable routes towards solar energy conversion and storage into other forms that can be conveniently used in our everyday applications. In order to develop efficient materials, it is necessary to identify, characterize and optimize the elementary steps of the entire process on the atomic scale. To this end, we have studied the photoinduced electronic and structural dynamics in two heterobimetallic ruthenium-cobalt dyads, which belong to the large family of donor-bridge-acceptor systems. Using a combination of ultrafast optical and X-ray absorption spectroscopies, we can clock the light-driven electron transfer processes with element and spin sensitivity. In addition, the changes in local structure around the two metal centers are monitored. These experiments show that the nature of the connecting bridge is decisive for controlling the forward and the backward electron transfer rates, a result supported by quantum chemistry calculations. More generally, this work illustrates how ultrafast optical and X-ray techniques can disentangle the influence of spin, electronic and nuclear factors on the intramolecular electron transfer process. Finally, some implications for further improving the design of bridged sensitizer-catalysts utilizing the presented methodology are outlined.

Electronic structure changes during the on-surface synthesis of nitrogen-doped chevron-shaped graphene nanoribbons

NASA Astrophysics Data System (ADS)

Maaß, Friedrich; Utecht, Manuel; Stremlau, Stephan; Gille, Marie; Schwarz, Jutta; Hecht, Stefan; Klamroth, Tillmann; Tegeder, Petra

2017-07-01

Utilizing suitable precursor molecules, a thermally activated and surface-assisted synthesis results in the formation of defect-free graphene nanoribbons (GNRs), which exhibit electronic properties that are not present in extended graphene. Most importantly, they have a band gap in the order of a few electron volts, depending on the nanoribbon width. In this study, we investigate the electronic structure changes during the formation of GNRs, nitrogen-doped (singly and doubly N-doped) as well as non-N-doped chevron-shaped CGNRs on Au(111). Thus we determine the optical gaps of the precursor molecules, the intermediate nonaromatic polymers, and finally the aromatic GNRs, using high-resolution electron energy loss spectroscopy and density functional theory calculations. As expected, we find no influence of N-doping on the size of the optical gaps. The gap of the precursor molecules is around 4.5 eV. Polymerization leads to a reduction of the gap to a value of 3.2 eV due to elongation and thus enhanced delocalization. The CGNRs exhibit a band gap of 2.8 eV, thus the gap is further reduced in the nanoribbons, since they exhibit an extended delocalized π -electron system.

Change In The Electronic Structure And Optical Absorption Of Cuprate Delafossites Via B-site Alloying

NASA Astrophysics Data System (ADS)

Beesley, Ramon; Panapitiya, Gihan; Lewis, James; Lewis Group Team

Delafossite oxides are a family of materials with the form ABO2 , where the A-site is a monovalent cation (Cu , Ag , Au) and the B-site is a trivalent cation (Ga , Al , In). Delafossites typically have a wide optical band gap, this band gap may be tuned by adding a second B-site element forming an AB(1- x) 1B(x)2O2 alloy. We investigate changes in the electronic structure of CuAlO2 , CuGaO2 , and CuInO2 when alloyed with CuFeO2 . Using the FIREBALL program to optimize the atomic structure, calculate the total and partial density of states, calculate the valence band edge for each alloy level, and investigate the clustering factor of the second B-site atom, it is found that alloying with Fe creates midgap states caused by Fe - O interactions. From the partial density of state, each type of atoms contribution to the change in the valence band edge can be seen. Observed changes to the materials include increased optical absorption in the visible range, and symmetry breaking because of the deformation in the crystal structure. The CuFeO2 alloying percentages range from 0-5%. We are synthesizing these alloys to experimentally verify the changes in the optical absorption spectra.

Non-linear optical techniques and optical properties of condensed molecular systems

NASA Astrophysics Data System (ADS)

Citroni, Margherita

2013-06-01

Structure, dynamics, and optical properties of molecular systems can be largely modified by the applied pressure, with remarkable consequences on their chemical stability. Several examples of selective reactions yielding technologically attractive products can be cited, which are particularly efficient when photochemical effects are exploited in conjunction with the structural conditions attained at high density. Non-linear optical techniques are a basic tool to unveil key aspects of the chemical reactivity and dynamic properties of molecules. Their application to high-pressure samples is experimentally challenging, mainly because of the small sample dimensions and of the non-linear effects generated in the anvil materials. In this talk I will present results on the electronic spectra of several aromatic crystals obtained through two-photon induced fluorescence and two-photon excitation profiles measured as a function of pressure (typically up to about 25 GPa), and discuss the relationship between the pressure-induced modifications of the electronic structure and the chemical reactivity at high pressure. I will also present the first successful pump-probe infrared measurement performed as a function of pressure on a condensed molecular system. The system under examination is liquid water, in a sapphire anvil cell, up to 1 GPa along isotherms at 298 and 363 K. These measurements give a new enlightening insight into the dynamical properties of low- and high-density water allowing a definition of the two structures.

β-Octakis(methylthio)porphycenes: synthesis, characterisation and third order nonlinear optical studies.

PubMed

Rana, Anup; Lee, Sangsu; Kim, Dongho; Panda, Pradeepta K

2015-05-04

A novel electron deficient β-octakis(methylthio)porphycene, along with its Zn(ii) and Ni(ii) derivatives, was synthesized for the first time. The macrocyclic structure exhibits core ruffling with a largely red shifted absorption band (∼750 nm) and also a large enhancement in the third order nonlinear optical response.

Collective phenomena in photonic, plasmonic and hybrid structures.

PubMed

Boriskina, Svetlana V; Povinelli, Michelle; Astratov, Vasily N; Zayats, Anatoly V; Podolskiy, Viktor A

2011-10-24

Preface to a focus issue of invited articles that review recent progress in studying the fundamental physics of collective phenomena associated with coupling of confined photonic, plasmonic, electronic and phononic states and in exploiting these phenomena to engineer novel devices for light generation, optical sensing, and information processing. © 2011 Optical Society of America

Investigation of the Optical, Electronic, and Structural Properties of Fiber Optic Glasses

DTIC Science & Technology

1993-06-01

H. Kawarada, and A. Hiraki , Proc. of MRS: Symp. in Diamond, Boron Nitride, Silicon Carbide and Related Wide Bandgap Semiconductors, eds. J.F. Glass...vacancy emission. This ,5Y. Yokota, H. Kawarada, and A. Hiraki , in Diamond, Boron Ni- observation is in accord with the interpretation of the tride

Developments In Electronic Speckle Pattern Interferometry For Automotive Vibration Analysis.

NASA Astrophysics Data System (ADS)

Davies, Jeremy C.; Buckberry, Clive H.; Jones, Julian D. C.; Pannell, Chris N.

1989-01-01

The incorporation of monomode fibre optics into an argon ion powered Electronic Speckle Pattern Interferometer (ESPI) is reported. The system, consisting of an optics assembly linked to the laser and a CCD camera transceiver, flexibly connected by 40m of monomode fibre optic cable to the optics, has been used to analyse the modal behaviour of structures up to 5m X 3m X 2m in size. Phase modulation of the reference beam in order to operate in a heterodyne mode has been implemented using a piezo-electric crystal operating on the monomode fibre. A new mode of operation - sequential time-average subtraction - and the results of a new processing algorithm are also reported. Their implementation enables speckle free, time-average vibration maps to be generated in real-time on large, unstable structures. Example results for a four cylinder power unit, a vehicle body shell component and an engine oil pan are included. In all cases the analysis was conducted in a general workshop environment without the need for vibration isolation facilities.

Ab-initio investigations for opto-electronic response of (Cd, Zn)Ga2Te4: Promising solar PV materials

NASA Astrophysics Data System (ADS)

Sahariya, Jagrati; Soni, Amit; Kumar, Pancham

2018-04-01

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system.

Computational prediction of the electronic structure and optical properties of graphene-like β-CuN3.

PubMed

Zhang, Xu; Zhao, Xudong; Jing, Yu; Wu, Dihua; Zhou, Zhen

2015-12-21

Recently, a new polymorph of the highly energetic phase β-CuN3 has been synthesized. By hybrid density functional computations, we investigated the structural, electronic and optical properties of β-CuN3 bulk and layers. Due to the quantum confinement effect, the band gap of the monolayer (2.39 eV) is larger than that of the bulk (2.23 eV). The layer number affects the configuration and the band gap. β-CuN3 shows both ionic and covalent characters, and could be stable in the infrared and visible spectrum and would decompose under ultraviolet light. The results imply that bulk β-CuN3 could be used as an energetic material.

Infrared Active Sm1-xndxnio3 Based Nano-Switchings For High Powers Laser Sources

NASA Astrophysics Data System (ADS)

Ngom, B. D.; Kana, J. B. Kana; Nemraoui, O.; Manyala, N.; Maaza, M.; Mdjoe, R.; Beye, A. C.

2008-09-01

This contribution was targeted to engineer novel thermochromic infrared nano-structured photonics. These smart optically tuneable materials are based on rare earth nickelates in the form of ReNiO3 where Re is bi-solution of rare earth metals of Samarium "Sm" and Neodynium "Nd." In addition to their Metal-Insulator tuneable transition temperature (MIT), these MIT oxide family exhibit a specific thermal stability and thus could be ideal to an ultimate optical limiting and other Non-Linear Optical properties for high power laser sources. This MIT thermochomic ReNiO3 system is novel in its nano-structured form and has not been investigated from nonlinear optical viewpoint. This contribution reports on the optimization of the synthesis of Sm1-xNdxNiO3 Nano-structures and investigation of their corresponding MIT electron dynamics.

Structural, electronic, and optical properties of representative Cu-flavonoid complexes.

PubMed

Lekka, Ch E; Ren, Jun; Meng, Sheng; Kaxiras, Efthimios

2009-05-07

We present density functional theory (DFT) results on the structural, electronic, and optical properties of Cu-flavonoid complexes for molar ratios 1:1, 1:2, and 1:3. We find that the preferred chelating site is close to the 4-oxo group and in particular the 3-4 site followed by the 3'-4' dihydroxy group in ring B. For the Cu-quercetin complexes, the large bathochromic shift of the first absorbance band upon complexation, which is in good agreement with experimental UV-vis spectra, results from the reduction of the electronic energy gap. The HOMO states for these complexes are characterized by pi-bonding between the Cu d orbitals and the C, O p orbitals except for the case of 1:1 complex (spin minority), which corresponds to sigma-type bonds. The LUMO states are attributed to the contribution of Cu p(z) orbitals. Consequently, the main features of the first optical absorption maxima are essentially due to pi --> pi transitions, while the 1:1 complex exhibits also sigma --> pi transitions. Our optical absorption calculations based on time-dependent DFT demonstrate that the 1:1 complex is responsible for the spectroscopic features at pH 5.5, whereas the 1:2 complex is mainly the one responsible for the characteristic spectra at pH 7.4. These theoretical predictions explain in detail the behavior of the optical absorption for the Cu-flavonoid complexes observed in experiments and are thus useful in elucidating the complexation mechanism and antioxidant activity of flavonoids.

Information or resolution: Which is required from an SEM to study bulk inorganic materials?: Evaluate SEMs’ practical performance

DOE PAGES

Xing, Q.

2016-07-11

Significant technological advances in scanning electron microscopy (SEM) have been achieved over the past years. Different SEMs can have significant differences in functionality and performance. This work presents the perspectives on selecting an SEM for research on bulk inorganic materials. Understanding materials demands quantitative composition and orientation information, and informative and interpretable images that reveal subtle differences in chemistry, orientation/structure, topography, and electronic structure. The capability to yield informative and interpretable images with high signal-to-noise ratios and spatial resolutions is an overall result of the SEM system as a whole, from the electron optical column to the detection system. Themore » electron optical column determines probe performance. The roles of the detection system are to capture, filter or discriminate, and convert signal electrons to imaging information. The capability to control practical operating parameters including electron probe size and current, acceleration voltage or landing voltage, working distance, detector selection, and signal filtration is inherently determined by the SEM itself. As a platform for various accessories, e.g. an energydispersive spectrometer and an electron backscatter diffraction detector, the properties of the electron optical column, specimen chamber, and stage greatly affect the performance of accessories. Ease-of-use and ease-of-maintenance are of practical importance. It is practically important to select appropriate test specimens, design suitable imaging conditions, and analyze the specimen chamber geometry and dimensions to assess the overall functionality and performance of an SEM. Finally, for an SEM that is controlled/operated with a computer, the stable software and user-friendly interface significantly affect the usability of the SEM.« less

Information or resolution: Which is required from an SEM to study bulk inorganic materials?

PubMed

Xing, Q

2016-11-01

Significant technological advances in scanning electron microscopy (SEM) have been achieved over the past years. Different SEMs can have significant differences in functionality and performance. This work presents the perspectives on selecting an SEM for research on bulk inorganic materials. Understanding materials demands quantitative composition and orientation information, and informative and interpretable images that reveal subtle differences in chemistry, orientation/structure, topography, and electronic structure. The capability to yield informative and interpretable images with high signal-to-noise ratios and spatial resolutions is an overall result of the SEM system as a whole, from the electron optical column to the detection system. The electron optical column determines probe performance. The roles of the detection system are to capture, filter or discriminate, and convert signal electrons to imaging information. The capability to control practical operating parameters including electron probe size and current, acceleration voltage or landing voltage, working distance, detector selection, and signal filtration is inherently determined by the SEM itself. As a platform for various accessories, e.g. an energy-dispersive spectrometer and an electron backscatter diffraction detector, the properties of the electron optical column, specimen chamber, and stage greatly affect the performance of accessories. Ease-of-use and ease-of-maintenance are of practical importance. It is practically important to select appropriate test specimens, design suitable imaging conditions, and analyze the specimen chamber geometry and dimensions to assess the overall functionality and performance of an SEM. For an SEM that is controlled/operated with a computer, the stable software and user-friendly interface significantly improve the usability of the SEM. SCANNING 38:864-879, 2016. © 2016 Wiley Periodicals, Inc. © Wiley Periodicals, Inc.

Information or resolution: Which is required from an SEM to study bulk inorganic materials?: Evaluate SEMs’ practical performance

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

Xing, Q.

Significant technological advances in scanning electron microscopy (SEM) have been achieved over the past years. Different SEMs can have significant differences in functionality and performance. This work presents the perspectives on selecting an SEM for research on bulk inorganic materials. Understanding materials demands quantitative composition and orientation information, and informative and interpretable images that reveal subtle differences in chemistry, orientation/structure, topography, and electronic structure. The capability to yield informative and interpretable images with high signal-to-noise ratios and spatial resolutions is an overall result of the SEM system as a whole, from the electron optical column to the detection system. Themore » electron optical column determines probe performance. The roles of the detection system are to capture, filter or discriminate, and convert signal electrons to imaging information. The capability to control practical operating parameters including electron probe size and current, acceleration voltage or landing voltage, working distance, detector selection, and signal filtration is inherently determined by the SEM itself. As a platform for various accessories, e.g. an energydispersive spectrometer and an electron backscatter diffraction detector, the properties of the electron optical column, specimen chamber, and stage greatly affect the performance of accessories. Ease-of-use and ease-of-maintenance are of practical importance. It is practically important to select appropriate test specimens, design suitable imaging conditions, and analyze the specimen chamber geometry and dimensions to assess the overall functionality and performance of an SEM. Finally, for an SEM that is controlled/operated with a computer, the stable software and user-friendly interface significantly affect the usability of the SEM.« less

Optical-electronic system for express analysis of mineral raw materials dressability by color sorting method

NASA Astrophysics Data System (ADS)

Alekhin, Artem A.; Gorbunova, Elena V.; Chertov, Aleksandr N.; Petuhova, Darya B.

2013-04-01

Due to the depletion of solid minerals ore reserves and the involvement in the production of the poor and refractory ores a process of continuous appreciation of minerals is going. In present time at the market of enrichment equipment are well represented optical sorters of various firms. All these sorters are essentially different from each other by parameters of productivity, classes of particles sizes for processed raw, nuances of decision algorithm, as well as by color model (RGB, YUV, HSB, etc.) chosen to describe the color of separating mineral samples. At the same time there is no dressability estimation method for mineral raw materials without direct semi-industrial test on the existing type of optical sorter, as well as there is no equipment realizing mentioned dressability estimation method. It should also be note the lack of criteria for choosing of one or another manufacturer (or type) of optical sorter. A direct consequence of this situation is the "opacity" of the color sorting method and the rejection of its potential customers. The proposed solution of mentioned problems is to develop the dressability estimation method, and to create an optical-electronic system for express analysis of mineral raw materials dressability by color sorting method. This paper has the description of structure organization and operating principles of experimental model optical-electronic system for express analysis of mineral raw material. Also in this work are represented comparison results of the proposed optical-electronic system and the real color sorter.

Electron microscopic and optical studies of prism faces of synthetic quartz

NASA Technical Reports Server (NTRS)

Buzek, B. C.; Vagh, A. S.

1977-01-01

Application of electron and optical microscopic techniques to the study of growth spirals on quartz crystal faces is described. Attention is centered on the centers of the spirals and on screw ledges; overhanging kinks are revealed on one side of the spiral centers. The possibility that these special features may have developed after growth of the crystals went to completion is explored. The conjecture is raised that such structures might result from adsorption of growth-inhibiting impurities at the center of the growth spiral on the quartz habit faces.

Ultrafast dynamics of electrons in ammonia.

PubMed

Vöhringer, Peter

2015-04-01

Solvated electrons were first discovered in solutions of metals in liquid ammonia. The physical and chemical properties of these species have been studied extensively for many decades using an arsenal of electrochemical, spectroscopic, and theoretical techniques. Yet, in contrast to their hydrated counterpart, the ultrafast dynamics of ammoniated electrons remained completely unexplored until quite recently. Femtosecond pump-probe spectroscopy on metal-ammonia solutions and femtosecond multiphoton ionization spectroscopy on the neat ammonia solvent have provided new insights into the optical properties and the reactivities of this fascinating species. This article reviews the nature of the optical transition, which gives the metal-ammonia solutions their characteristic blue appearance, in terms of ultrafast relaxation processes involving bound and continuum excited states. The recombination processes following the injection of an electron via photoionization of the solvent are discussed in the context of the electronic structure of the liquid and the anionic defect associated with the solvated electron.

Emergence of electron coherence and two-color all-optical switching in MoS2 based on spatial self-phase modulation

PubMed Central

Wu, Yanling; Wu, Qiong; Sun, Fei; Cheng, Cai; Meng, Sheng; Zhao, Jimin

2015-01-01

Generating electron coherence in quantum materials is essential in optimal control of many-body interactions and correlations. In a multidomain system this signifies nonlocal coherence and emergence of collective phenomena, particularly in layered 2D quantum materials possessing novel electronic structures and high carrier mobilities. Here we report nonlocal ac electron coherence induced in dispersed MoS2 flake domains, using coherent spatial self-phase modulation (SSPM). The gap-dependent nonlinear dielectric susceptibility χ(3) measured is surprisingly large, where direct interband transition and two-photon SSPM are responsible for excitations above and below the bandgap, respectively. A wind-chime model is proposed to account for the emergence of the ac electron coherence. Furthermore, all-optical switching is achieved based on SSPM, especially with two-color intraband coherence, demonstrating that electron coherence generation is a ubiquitous property of layered quantum materials. PMID:26351696

FIRST PRINCIPLES STUDY ON ELECTRONIC AND OPTICAL PROPERTIES OF Al-DOPED γ-Ge3N4

NASA Astrophysics Data System (ADS)

Ding, Y. C.; Xiang, A. P.; Zhu, X. H.; Luo, J.; Hu, X. F.

2012-12-01

First principles study of the structural, electronic and optical properties of Al-doped γ-Ge3N4 with different concentration has been reported using the pseudo-potential plane wave method within the generalized gradient approximation (GGA). The binding energy and the formation energy suggest that Aluminum (Al) impurities prefer to substitute Ge at octahedral sites. Different doping concentrations are considered and the corresponding density of states (DOS) are analyzed. Calculated DOS indicates that there are holes in the top of the valance band after doping, meaning a p-type doping. We study the complex dielectric function, the absorption coefficient, and the electron energy loss spectra. It is demonstrated that for the low Al concentration, the material exhibits the dielectric behavior and for the high Al concentration, the material has possibilities to exhibit some metallic behavior. The γ-Ge3N4 doped with Al has a much higher static dielectric constant than undoped γ-Ge3N4, implying its potential applications in electronics and optics.

Atomistic tight-binding computations of the structural and optical properties of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals

NASA Astrophysics Data System (ADS)

Sukkabot, Worasak

2018-05-01

A study of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals is carried out using atomistic tight-binding theory and the configuration interaction method to provide information for applications in bioimaging, biolabeling, display devices and near-infrared electronic instruments. The calculations yield the dependences of the internal and external passivated shells on the natural behaviours of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals. The reduction of the optical band gaps is observed with increasing numbers of monolayers in the external ZnS shell due to quantum confinement. Interestingly, the optical band gaps of CdTe/CdS/ZnS core/shell/shell nanocrystals are greater than those of CdTe/CdSe/ZnS core/shell/shell nanocrystals. In the presence of an external ZnS-coated shell, electron-hole wave function overlaps, oscillation strengths, ground-state exchange energies and Stokes shift are improved, whereas ground-state coulomb energies and fine-structure splitting are reduced. The oscillation strengths, Stokes shift and fine-structure splitting are reduced with the increase in external ZnS shell thickness. The oscillation strengths, Stokes shift and fine-structure splitting of CdTe/CdS/ZnS core/shell/shell nanocrystals are larger than those of CdTe/CdSe/ZnS core/shell/shell nanocrystals. Reduction of the atomistic electron-hole interactions is observed with increasing external ZnS shell size. The strong electron-hole interactions are more probed in CdTe/CdS/ZnS core/shell/shell nanocrystals than in CdTe/CdSe/ZnS core/shell/shell nanocrystals.

Millimeter-wave imaging diagnostics systems on the EAST tokamak (invited)

NASA Astrophysics Data System (ADS)

Zhu, Y. L.; Xie, J. L.; Yu, C. X.; Zhao, Z. L.; Gao, B. X.; Chen, D. X.; Liu, W. D.; Liao, W.; Qu, C. M.; Luo, C.; Hu, X.; Spear, A. G.; Luhmann, N. C.; Domier, C. W.; Chen, M.; Ren, X.; Tobias, B. J.

2016-11-01

Millimeter-wave imaging diagnostics, with large poloidal span and wide radial range, have been developed on the EAST tokamak for visualization of 2D electron temperature and density fluctuations. A 384 channel (24 poloidal × 16 radial) Electron Cyclotron Emission Imaging (ECEI) system in F-band (90-140 GHz) was installed on the EAST tokamak in 2012 to provide 2D electron temperature fluctuation images with high spatial and temporal resolution. A co-located Microwave Imaging Reflectometry (MIR) will be installed for imaging of density fluctuations by December 2016. This "4th generation" MIR system has eight independent frequency illumination beams in W-band (75-110 GHz) driven by fast tuning synthesizers and active multipliers. Both of these advanced millimeter-wave imaging diagnostic systems have applied the latest techniques. A novel design philosophy "general optics structure" has been employed for the design of the ECEI and MIR receiver optics with large aperture. The extended radial and poloidal coverage of ECEI on EAST is made possible by innovations in the design of front-end optics. The front-end optical structures of the two imaging diagnostics, ECEI and MIR, have been integrated into a compact system, including the ECEI receiver and MIR transmitter and receiver. Two imaging systems share the same mid-plane port for simultaneous, co-located 2D fluctuation measurements of electron density and temperature. An intelligent remote-control is utilized in the MIR electronics systems to maintain focusing at the desired radial region even with density variations by remotely tuning the probe frequencies in about 200 μs. A similar intelligent technique has also been applied on the ECEI IF system, with remote configuration of the attenuations for each channel.

Review of combined isotopic and optical nanoscopy

PubMed Central

Richter, Katharina N.; Rizzoli, Silvio O.; Jähne, Sebastian; Vogts, Angela; Lovric, Jelena

2017-01-01

Abstract. Investigating the detailed substructure of the cell is beyond the ability of conventional optical microscopy. Electron microscopy, therefore, has been the only option for such studies for several decades. The recent implementation of several super-resolution optical microscopy techniques has rendered the investigation of cellular substructure easier and more efficient. Nevertheless, optical microscopy only provides an image of the present structure of the cell, without any information on its long-temporal changes. These can be investigated by combining super-resolution optics with a nonoptical imaging technique, nanoscale secondary ion mass spectrometry, which investigates the isotopic composition of the samples. The resulting technique, combined isotopic and optical nanoscopy, enables the investigation of both the structure and the “history” of the cellular elements. The age and the turnover of cellular organelles can be read by isotopic imaging, while the structure can be analyzed by optical (fluorescence) approaches. We present these technologies, and we discuss their implementation for the study of biological samples. We conclude that, albeit complex, this type of technology is reliable enough for mass application to cell biology. PMID:28466025

Theoretical investigation of stabilities and optical properties of Si12C12 clusters

NASA Astrophysics Data System (ADS)

Duan, Xiaofeng F.; Burggraf, Larry W.

2015-01-01

By sorting through hundreds of globally stable Si12C12 isomers using a potential surface search and using simulated annealing, we have identified low-energy structures. Unlike isomers knit together by Si-C bonds, the lowest energy isomers have segregated carbon and silicon regions that maximize stronger C-C bonding. Positing that charge separation between the carbon and silicon regions would produce interesting optical absorption in these cluster molecules, we used time-dependent density functional theory to compare the calculated optical properties of four isomers representing structural classes having different types of silicon and carbon segregation regions. Absorptions involving charge transfer between segregated carbon and silicon regions produce lower excitation energies than do structures having alternating Si-C bonding for which frontier orbital charge transfer is exclusively from separated carbon atoms to silicon atoms. The most stable Si12C12 isomer at temperatures below 1100 K is unique as regards its high symmetry and large optical oscillator strength in the visible blue. Its high-energy and low-energy visible transitions (1.15 eV and 2.56 eV) are nearly pure one-electron silicon-to-carbon transitions, while an intermediate energy transition (1.28 eV) is a nearly pure carbon-to-silicon one-electron charge transfer.

Investigations on structural, vibrational, morphological and optical properties of CdS and CdS/Co films by ultrasonic spray pyrolysis

NASA Astrophysics Data System (ADS)

Aksay, S.; Polat, M.; Özer, T.; Köse, S.; Gürbüz, G.

2011-09-01

CdS and CdS/Co films have been deposited on glass substrates by an ultrasonic spray pyrolysis method. The effects of Co incorporation on the structural, optical, morphological, elemental and vibrational properties of these films were investigated. XRD analysis confirmed the hexagonal wurtzite structure of all films and had no impurity phase. While CdS film has (0 0 2) as the preferred orientation, CdS/Co films have (1 1 0) as the preferred orientation. The direct optical band gap was found to decrease from 2.42 to 2.39 eV by Co incorporation. The decrease of the direct energy gaps by increasing Co contents is mainly due to the sp-d exchange interaction between the localized d-electrons of Co2+ ions and band electrons of CdS. After the optical investigations, it was seen that the transmittance of CdS films decreased by Co content. The Raman measurements revealed two peaks corresponding to the 1LO and 2LO modes of hexagonal CdS. The vibrational modes of Cd-S were obtained in the wavenumber range (590-715 cm-1) using Fourier transform infrared spectroscopy (FTIR). The elemental analysis of the film was done by energy dispersive X-ray spectrometry.

Graded Interface Models for more accurate Determination of van der Waals-London Dispersion Interactions across Grain Boundaries

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

van Benthem, Klaus; Tan, Guolong; French, Roger H

2006-01-01

Attractive van der Waals V London dispersion interactions between two half crystals arise from local physical property gradients within the interface layer separating the crystals. Hamaker coefficients and London dispersion energies were quantitatively determined for 5 and near- 13 grain boundaries in SrTiO3 by analysis of spatially resolved valence electron energy-loss spectroscopy (VEELS) data. From the experimental data, local complex dielectric functions were determined, from which optical properties can be locally analysed. Both local electronic structures and optical properties revealed gradients within the grain boundary cores of both investigated interfaces. The obtained results show that even in the presence ofmore » atomically structured grain boundary cores with widths of less than 1 nm, optical properties have to be represented with gradual changes across the grain boundary structures to quantitatively reproduce accurate van der Waals V London dispersion interactions. London dispersion energies of the order of 10% of the apparent interface energies of SrTiO3 were observed, demonstrating their significance in the grain boundary formation process. The application of different models to represent optical property gradients shows that long-range van der Waals V London dispersion interactions scale significantly with local, i.e atomic length scale property variations.« less

Reconfigurable optical multiplexer based on liquid crystals for polymer optical fiber networks

NASA Astrophysics Data System (ADS)

Lallana, P. C.; Vázquez, C.; Pena, J. M. S.; Vergaz, R.

2006-12-01

In this work, different novel 3×1 multiplexer structures for being used in polymer optical fiber networks are proposed. Designs are compact, scalable, and of low consumption, capable of operating in a large wavelength range simultaneously 660, 850, and 1300 nm, due to the use of nematic liquid crystal cells. Light that comes from each input port is handled independently and eight operation modes are possible. Control electronics has been made using a programmable integrated circuit. Electronic system makes available the managing of the optical stage using a computer. An additional four optical sensors have been included for allowing the optical status checking. Finally, a polarization independent multiplexer has been implemented and tested. Insertion losses less than 4 dB and isolation better than 23 dB have been measured. In addition, 30-ms and 15-ms setup and rise times have been obtained. The proposed multiplexer can be used in any polymer optical fiber network, even in perfluorinated graded index one, and it can be specially useful in optical sensor networks, or in coarse wavelength division multiplexing networks.

Atomic structure of a peptide coated gold nanocluster identified using theoretical and experimental studies

NASA Astrophysics Data System (ADS)

Wang, Hui; Li, Xu; Gao, Liang; Zhai, Jiao; Liu, Ru; Gao, Xueyun; Wang, Dongqi; Zhao, Lina

2016-06-01

Peptide coated gold nanoclusters (AuNCs) have a precise molecular formula and atomic structure, which are critical for their unique applications in targeting specific proteins either for protein analysis or drug design. To date, a study of the crystal structure of peptide coated AuNCs is absent primarily due to the difficulty of obtaining their crystalline phases in an experiment. Here we study a typical peptide coated AuNC (Au24Peptide8, Peptide = H2N-CCYKKKKQAGDV-COOH, Anal. Chem., 2015, 87, 2546) to figure out its atomic structure and electronic structure using a theoretical method for the first time. In this work, we identify the explicit configuration of the essential structure of Au24Peptide8, Au24(Cys-Cys)8, using density functional theory (DFT) computations and optical spectroscopic experiments, where Cys denotes cysteine without H bonded to S. As the first multidentate ligand binding AuNC, Au24(Cys-Cys)8 is characterized as a distorted Au13 core with Oh symmetry covered by two Au(Cys-Cys) and three Au3(Cys-Cys)2 staple motifs in its atomic structure. The most stable configuration of Au24(Cys-Cys)8 is confirmed by comparing its UV-vis absorption spectrum from time-dependent density-functional theory (TDDFT) calculations with optical absorption measurements, and these results are consistent with each other. Furthermore, we carry out frontier molecular orbital (FMO) calculations to elucidate that the electronic structure of Au24(Cys-Cys)8 is different from that of Au24(SR)20 as they have a different Au/S ratio, where SR represents alkylthiolate. Importantly, the different ligand coatings, Cys-Cys and SR, in Au24(Cys-Cys)8 and Au24(SR)20 cause the different Au/S ratios in the coated Au24. The reason is that the Au/S ratio is crucial in determining the size of the Au core of the ligand protected AuNC, and the size of the Au core corresponds to a specific electronic structure. By the adjustment of ligand coatings from alkylthiolate to peptide, the Au/S ratio could be controlled to generate different AuNCs with versatile electronic structures, optical properties and reaction stabilities. Therefore, we propose a universal approach to obtain a specific Au/S ratio of ligand coated AuNCs by adjusting the ligand composition, thus controlling the chemicophysical properties of AuNCs with ultimately the same number of Au atoms.Peptide coated gold nanoclusters (AuNCs) have a precise molecular formula and atomic structure, which are critical for their unique applications in targeting specific proteins either for protein analysis or drug design. To date, a study of the crystal structure of peptide coated AuNCs is absent primarily due to the difficulty of obtaining their crystalline phases in an experiment. Here we study a typical peptide coated AuNC (Au24Peptide8, Peptide = H2N-CCYKKKKQAGDV-COOH, Anal. Chem., 2015, 87, 2546) to figure out its atomic structure and electronic structure using a theoretical method for the first time. In this work, we identify the explicit configuration of the essential structure of Au24Peptide8, Au24(Cys-Cys)8, using density functional theory (DFT) computations and optical spectroscopic experiments, where Cys denotes cysteine without H bonded to S. As the first multidentate ligand binding AuNC, Au24(Cys-Cys)8 is characterized as a distorted Au13 core with Oh symmetry covered by two Au(Cys-Cys) and three Au3(Cys-Cys)2 staple motifs in its atomic structure. The most stable configuration of Au24(Cys-Cys)8 is confirmed by comparing its UV-vis absorption spectrum from time-dependent density-functional theory (TDDFT) calculations with optical absorption measurements, and these results are consistent with each other. Furthermore, we carry out frontier molecular orbital (FMO) calculations to elucidate that the electronic structure of Au24(Cys-Cys)8 is different from that of Au24(SR)20 as they have a different Au/S ratio, where SR represents alkylthiolate. Importantly, the different ligand coatings, Cys-Cys and SR, in Au24(Cys-Cys)8 and Au24(SR)20 cause the different Au/S ratios in the coated Au24. The reason is that the Au/S ratio is crucial in determining the size of the Au core of the ligand protected AuNC, and the size of the Au core corresponds to a specific electronic structure. By the adjustment of ligand coatings from alkylthiolate to peptide, the Au/S ratio could be controlled to generate different AuNCs with versatile electronic structures, optical properties and reaction stabilities. Therefore, we propose a universal approach to obtain a specific Au/S ratio of ligand coated AuNCs by adjusting the ligand composition, thus controlling the chemicophysical properties of AuNCs with ultimately the same number of Au atoms. Electronic supplementary information (ESI) available: The MALDI-TOF-MS identification of Au24Peptide8, the structural divisions of Au24(Cys-Cys)8 obtained based on the ``divide and protect'' approach, the structure of level-1 and -3 staple motifs, the relative energies of all stable configurations of Au24(Cys-Cys)8, orbital components of Iso1 of Au24(Cys-Cys)8, electronic structure comparison between Au24(Cys-Cys)8 and Au24(SR)20, and the coordination of Iso1. See DOI: 10.1039/c5nr08727a

High-Performance electronics at ultra-low power consumption for space applications: From superconductor to nanoscale semiconductor technology

NASA Technical Reports Server (NTRS)

Duncan, Robert V.; Simmons, Jerry; Kupferman, Stuart; McWhorter, Paul; Dunlap, David; Kovanis, V.

1995-01-01

A detailed review of Sandia's work in ultralow power dissipation electronics for space flight applications, including superconductive electronics, new advances in quantum well structures, and ultra-high purity 3-5 materials, and recent advances in micro-electro-optical-mechanical systems (MEMS) is presented. The superconductive electronics and micromechanical devices are well suited for application in micro-robotics, micro-rocket engines, and advanced sensors.

Synthesis and Study of Optical Characteristics of Ti0.91O2/CdS Hybrid Sphere Structures

NASA Astrophysics Data System (ADS)

Kong, Lingbin; Xu, Qinfeng; Zhang, Meng; Wang, Dehua; Liu, Mingliang; Zhang, Lei; Jiao, Mengmeng; Wang, Honggang; Yang, Chuanlu

2018-03-01

The optical properties of alternating ultrathin Ti0.91O2 nanosheets and CdS nanoparticle hybrid spherical structures designed by the layer-by-layer (LBL) assembly technique are investigated. From the photoluminescence (PL) spectral measurements on the hybrid spherical structures, a spectrum-shifted fluorescence emission occurs in this novel hybrid material. The time-resolved PL measurements exhibit a remarkably increased PL lifetime of 3.75 ns compared with only Ti0.91O2 spheres or CdS nanoparticles. The novel results were attributed to the enhanced electron-hole separation due to the new type II indirect optical transition mechanism between Ti0.91O2 and CdS in a charge-separated configuration.

Structural and optical studies of Mg doped nanoparticles of chromium oxide (Cr2O3) synthesized by co-precipitation method

NASA Astrophysics Data System (ADS)

Singh, Jarnail; Verma, Vikram; Kumar, Ravi

2018-04-01

We present here the synthesization, structural and optical studies of Mg doped nanoparticles of Chromium oxide (Cr2O3) prepared using co-precipitation method. These samples were characterized using powder X-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM), Raman spectroscopy and UV-Vis spectroscopy techniques. We have demonstrated that there is negligible change in optical band gap with the Mg doping. The prepared Cr2O3 nanoparticles are spherical in shape, but they are transformed into platelets when doped with Mg. The XRD studies reveal that the Mg doping in Cr2O3 doesn't affect the structure of Chromium oxide (Cr2O3).

Function of CN group in organic sensitizers: The first principle study.

PubMed

Liu, Yun; Shao, Di; Bai, Xiaohui; Yang, Zhenqing; Lin, Chundan; Shao, Changjin

2017-05-15

The cyano group (CN) of the acceptor in organic sensitizers plays an important role for highly efficient dye-sensitized solar cells. In this paper, three 5, 6-difluoro-2,1,3-benzothiadiazole (DFBTD) organic molecules with different number of CN units, named ME15, ME16 and ME17, were investigated by the density functional theory (DFT) and time-dependent DFT (TDDFT). We analyzed the CNs effects on the electronic structures, optical properties, adsorption modes and electron transfer and injection. The result shows that ME17 has the largest maximum absorption wavelength (λ max ) among these new designed dyes due to the strong electron withdrawing ability of two CNs. In addition, CN greatly influence the adsorption modes of dye/TiO 2 and electron injection mechanism. ME16 with one CN also has good optical absorption properties and its acceptor has the strongest coupling strength with the TiO 2 semiconductor which is favorable for electron transfer and injection. Thus, we believe that the number of CN groups in acceptor should be moderate and one CN in D-A-π-A structure dyes may be the more appropriate focusing on the light harvesting ability, electron transfer and electron injection. Copyright © 2017 Elsevier B.V. All rights reserved.

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

An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals.

PubMed

Reshak, Ali H; Kityk, I V; Khenata, R; Al-Douri, Y; Auluck, S

2012-09-01

An ab initio investigation of the optical constants of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystal is performed within a framework of local density approximation (LDA), and the Engel-Vosko generalized gradient approximation (EV-GGA) exchange correlation potentials. It is established that there are two independent molecules (A and B) exhibiting different intra-molecular interactions: C-H⋯O (A) and C-H⋯N (B). These intra-molecular interactions favor stabilization of the crystal structure for molecules A and B. It should be emphasized that there exist remarkable π-π interactions between the pyrimidine rings of the two neighbors B molecules giving extra strengths and stabilizations to the superamolecular structure. These different intra-molecular interactions C-H⋯O (A) and C-H⋯N (B) and the π-π interaction between the pyrimidine rings of the two neighbors B molecules give principal contribution to dispersion of optical properties. With a view to seek deeper insight into the electronic structure, the optical properties were investigated. Our calculations show that the optical constants are very anisotropic. The EVGGA calculation shows a blue spectral shift of around 0.024 eV with significant changes in the spectra compared to the LDA calculation. The observed spectral shifts are in agreement with the calculated band structure and corresponding electron density of states. Copyright © 2012 Elsevier B.V. All rights reserved.

Structural and optical properties of vanadium ion-implanted GaN

NASA Astrophysics Data System (ADS)

Macková, A.; Malinský, P.; Jagerová, A.; Sofer, Z.; Klímová, K.; Sedmidubský, D.; Mikulics, M.; Lorinčík, J.; Veselá, D.; Böttger, R.; Akhmadaliev, S.

2017-09-01

The field of advanced electronic and optical devices searches for a new generation of transistors and lasers. The practical development of these novel devices depends on the availability of materials with the appropriate magnetic and optical properties, which is strongly connected to the internal morphology and the structural properties of the prepared doped structures. In this contribution, we present the characterisation of V ion-doped GaN epitaxial layers. GaN layers, oriented along the (0 0 0 1) crystallographic direction, grown by low-pressure metal-organic vapour-phase epitaxy (MOVPE) on c-plane sapphire substrates were implanted with 400 keV V+ ions at fluences of 5 × 1015 and 5 × 1016 cm-2. Elemental depth profiling was accomplished by Rutherford Backscattering Spectrometry (RBS) and Secondary Ion Mass Spectrometry (SIMS) to obtain precise information about the dopant distribution. Structural investigations are needed to understand the influence of defect distribution on the crystal-matrix recovery and the desired structural and optical properties. The structural properties of the ion-implanted layers were characterised by RBS-channelling and Raman spectroscopy to get a comprehensive insight into the structural modification of implanted GaN and to study the influence of subsequent annealing on the crystalline matrix reconstruction. Photoluminescence measurement was carried out to check the optical properties of the prepared structures.

Nonlinear femtosecond near infrared laser structuring in oxide glasses

NASA Astrophysics Data System (ADS)

Royon, Arnaud

Three-dimensional femtosecond laser structuring has a growing interest because of its ease of implementation and the numerous possible applications in the domain of photonic components. Structures such as waveguides, diffraction gratings, optical memories or photonic crystals can be fabricated thanks to this technique. Its use with oxide glasses is promising because of several advantages; they are resistant to flux and ageing, their chemical composition can easily be changed to fit the well-defined requirements of an application. They can already be found in Raman amplifiers, optical fibers, fiber lasers, and other devices. This thesis is based on two axes. The first axis consists in characterizing the linear and nonlinear optical properties of bulk vitreous materials in order to optimize their composition with a particular application in view. Within this context, the nonlinear optical properties, their physical origins (electronic and nuclear) as well as their characteristic response times (from a few femtoseconds to a few hundreds of picoseconds) are described within the Born-Oppenheimer approximation. Fused silica and several sodium-borophosphate glasses containing different concentrations in niobium oxide have been studied. Results show that the nonlinear optical properties of fused silica are mainly from electronic origin, whereas in the sodium-borophosphate glasses, the contribution from nuclear origin becomes predominant when the concentration of niobium oxide exceeds 30%. The second axis is based on the structuring of materials. Three commercially available fused silica samples presenting different fabrication conditions (therefore distinct impurity levels) and irradiated with a near infrared femtosecond laser have been studied. The laser induced defects have been identified by means of several spectroscopic techniques. They show the formation of color centers as well as a densification inside the irradiated area. Their linear refractive index and nonlinear third-order susceptibility properties have been measured. Moreover, the structuring of fused silica at the subwavelength scale into "nanogratings" is observed and the form of birefringence induced by these structures is discussed. In addition to the fused silica samples, several oxide glasses presenting very distinct chemical compositions have been studied. A sodium-borophosphate glass containing niobium oxide exhibits micro-cracks and nano-crystallites following irradiation. A silicate glass with or without a silver component reveals fluorescent rings or "nanograting" structures. A zinc phosphate glass containing silver also presents fluorescent ring structures, with a size of the order of 80 nm, well below the diffraction limit. Pump-probe microscope techniques have been performed on this glass to investigate the laser-glass interaction. The absorption mechanism is determined to be four-photon absorption. The generated free electron density is ˜ 1017 cm-3, which suggests the conclusion that an electron gas rather than a plasma is formed during the laser irradiation.

New-class of Semiconducting 2D materials: Tin Dichalcogenides (SnX2)

NASA Astrophysics Data System (ADS)

Ataca, Can; Wu, Kedi; Saritas, Kayahan; Tongay, Sefaattin; Grossman, Jeffrey C.

2015-03-01

Recent studies have focused on a new generation of atomically thin films of semiconducting materials. A broad family of two-dimensional (2D) semiconducting transition metal dichalcogenides (MX2) have been fabricated and investigated in monolayer, bilayer and few layer form. In this work, we investigated the electronic, optical and elastic properties of single and few layer and bulk SnX2 (X = S, Se) both theoretically and experimentally. Using density functional theory (DFT) we carried out stability analysis through phonon and electronic, optical and elastic structure calculations. Single-few layer SnX2s are mechanically exfoliated and Raman and photoluminescence (PL) measurements are taken. UV-Vis absorption spectrum together with PL measurements and DFT calculations yield an indirect gap of ~ 2.5 eV for SnS2 structures (bulk). Tunability of the energy band gap and indirect-direct gap transitions are investigated by controlling the number of layers and applied stress. Lowering the number of layers decreases the indirect gap (0.1-0.3 eV), but indirect-direct gap transition occurs when layer-layer distance is reduced. Due to flexibility in engineering the electronic and optical properties, SnX2 compounds are promising materials for future optoelectronic nanoscale applications.

Fully conjugated tri(perylene bisimides): an approach to the construction of n-type graphene nanoribbons.

PubMed

Qian, Hualei; Negri, Fabrizia; Wang, Chunru; Wang, Zhaohui

2008-12-31

We present an experimental study encompassing synthesis and characterization of fully conjugated tri(perylene bisimides) (triPBIs), having 19 six-membered carbon rings in the core and six imide groups at the edges. Two structural isomers of triPBIs resulting from the two probable coupling positions were successfully separated by HPLC. To assist the identification of the two structural isomers, quantum-chemical calculations of electronic structure, NMR, and optical spectra were carried out. Calculations predict stable helical and nonhelical configurations for both triPBIs isomers and allow the assignment of triPBIs 6 unequivocally to the most bathochromically shifted absorption spectrum. Increasing the number of PBI units in oligo-PBIs leads to an expansion of the pi system, in turn associated with a reduction of the transport and optical band gaps, and a remarkable increase in electron affinities, which make oligo-PBIs promising n-type functional components in optoelectronic devices.

Growth of low temperature silicon nano-structures for electronic and electrical energy generation applications.

PubMed

Gabrielyan, Nare; Saranti, Konstantina; Manjunatha, Krishna Nama; Paul, Shashi

2013-02-15

This paper represents the lowest growth temperature for silicon nano-wires (SiNWs) via a vapour-liquid-solid method, which has ever been reported in the literature. The nano-wires were grown using plasma-enhanced chemical vapour deposition technique at temperatures as low as 150°C using gallium as the catalyst. This study investigates the structure and the size of the grown silicon nano-structure as functions of growth temperature and catalyst layer thickness. Moreover, the choice of the growth temperature determines the thickness of the catalyst layer to be used.The electrical and optical characteristics of the nano-wires were tested by incorporating them in photovoltaic solar cells, two terminal bistable memory devices and Schottky diode. With further optimisation of the growth parameters, SiNWs, grown by our method, have promising future for incorporation into high performance electronic and optical devices.

Growth of low temperature silicon nano-structures for electronic and electrical energy generation applications

PubMed Central

2013-01-01

This paper represents the lowest growth temperature for silicon nano-wires (SiNWs) via a vapour-liquid–solid method, which has ever been reported in the literature. The nano-wires were grown using plasma-enhanced chemical vapour deposition technique at temperatures as low as 150°C using gallium as the catalyst. This study investigates the structure and the size of the grown silicon nano-structure as functions of growth temperature and catalyst layer thickness. Moreover, the choice of the growth temperature determines the thickness of the catalyst layer to be used. The electrical and optical characteristics of the nano-wires were tested by incorporating them in photovoltaic solar cells, two terminal bistable memory devices and Schottky diode. With further optimisation of the growth parameters, SiNWs, grown by our method, have promising future for incorporation into high performance electronic and optical devices. PMID:23413969

Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

NASA Astrophysics Data System (ADS)

Arshad Javid, M.; Khan, Zafar Ullah; Mehmood, Zahid; Nabi, Azeem; Hussain, Fayyaz; Imran, M.; Nadeem, Muhammad; Anjum, Naeem

2018-06-01

In the present work, first-principles calculations were performed to obtain the structural, electronic and optical properties of lithium niobate crystal using two exchange-correlation functionals (GGA-PBE and TB-mBJ). The calculated structural parameters were very close to the experimental values. TB-mBJ functional was found to be good when compared to LDA and GGA functionals in case of bandgap energy of 3.715 eV of lithium niobate. It was observed that the upper valence and lower conduction bands consist mainly the O-2p and Nb-4d states, respectively. Furthermore, calculations for real and imaginary parts of frequency-dependent dielectric function 𝜀(ω) of lithium niobate crystal were performed using TD-DFT method. The ordinary refractive index no(ω), extraordinary refractive index ne(ω), its birefringence and absorption peaks in imaginary dielectric function 𝜀2(ω) were also calculated.

XAFS and XEOL of tetramesityldigermene - An electronic structure study of a heavy group 14 ethylene analogue

NASA Astrophysics Data System (ADS)

Ward, Matthew J.; Rupar, Paul A.; Murphy, Michael W.; Yiu, Yun-Mui; Baines, Kim M.; Sham, Tsun-Kong

2013-04-01

Digermene, the germanium analogue of ethylene, has a multiple bonding motif that differs greatly from that of alkenes and exhibits no pure σ or π type bonds. The electronic structure of digermenes is difficult to study experimentally due to their reactivity, and is computationally challenging because of their shallow potential energy surfaces. Using X-ray absorption near edge structures at both the germanium K and L edges we have been able to directly probe the unoccupied electronic states, or the lowest unoccupied molecular orbital (LUMO), and LUMO+ etc. in the Ge=Ge bond of tetramesityldigermene. We have demonstrated that the LUMO, LUMO+, etc. are composed of hybrid Ge 4s and 4p orbitals. Additionally, our data suggest that the LUMO exhibits relatively more Ge 4s character, whereas the LUMO+ and LUMO+2 exhibit relatively more Ge 4p character. An X-ray excited optical luminescence study of Ge2Mes4 revealed one broad optical emission band at 620 nm, which is significantly red shifted compared to the known energy gap of this molecular germanium compound.

Nitrogen-related intermediate band in P-rich GaN xP yAs 1-x-y alloys

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

Zelazna, K.; Gladysiewicz, M.; Polak, M. P.

The electronic band structure of phosphorus-rich GaN xP yAs 1-x-y alloys (x ~ 0.025 and y ≥ 0.6) is studied experimentally using optical absorption, photomodulated transmission, contactless electroreflectance, and photoluminescence. Here, it is shown that incorporation of a few percent of N atoms has a drastic effect on the electronic structure of the alloys. The change of the electronic band structure is very well described by the band anticrossing (BAC) model in which localized nitrogen states interact with the extended states of the conduction band of GaAsP host. The BAC interaction results in the formation of a narrow intermediate bandmore » (E - band in BAC model) with the minimum at the Γ point of the Brillouin zone resulting in a change of the nature of the fundamental band gap from indirect to direct. The splitting of the conduction band by the BAC interaction is further confirmed by a direct observation of the optical transitions to the E + band using contactless electroreflectance spectroscopy.« less

Nitrogen-related intermediate band in P-rich GaN xP yAs 1-x-y alloys

DOE PAGES

Zelazna, K.; Gladysiewicz, M.; Polak, M. P.; ...

2017-11-16

The electronic band structure of phosphorus-rich GaN xP yAs 1-x-y alloys (x ~ 0.025 and y ≥ 0.6) is studied experimentally using optical absorption, photomodulated transmission, contactless electroreflectance, and photoluminescence. Here, it is shown that incorporation of a few percent of N atoms has a drastic effect on the electronic structure of the alloys. The change of the electronic band structure is very well described by the band anticrossing (BAC) model in which localized nitrogen states interact with the extended states of the conduction band of GaAsP host. The BAC interaction results in the formation of a narrow intermediate bandmore » (E - band in BAC model) with the minimum at the Γ point of the Brillouin zone resulting in a change of the nature of the fundamental band gap from indirect to direct. The splitting of the conduction band by the BAC interaction is further confirmed by a direct observation of the optical transitions to the E + band using contactless electroreflectance spectroscopy.« less

Evolution of the Valley Position in Bulk Transition-Metal Chalcogenides and Their Monolayer Limit.

PubMed

Yuan, Hongtao; Liu, Zhongkai; Xu, Gang; Zhou, Bo; Wu, Sanfeng; Dumcenco, Dumitru; Yan, Kai; Zhang, Yi; Mo, Sung-Kwan; Dudin, Pavel; Kandyba, Victor; Yablonskikh, Mikhail; Barinov, Alexei; Shen, Zhixun; Zhang, Shoucheng; Huang, Yingsheng; Xu, Xiaodong; Hussain, Zahid; Hwang, Harold Y; Cui, Yi; Chen, Yulin

2016-08-10

Layered transition metal chalcogenides with large spin orbit coupling have recently sparked much interest due to their potential applications for electronic, optoelectronic, spintronics, and valleytronics. However, most current understanding of the electronic structure near band valleys in momentum space is based on either theoretical investigations or optical measurements, leaving the detailed band structure elusive. For example, the exact position of the conduction band valley of bulk MoS2 remains controversial. Here, using angle-resolved photoemission spectroscopy with submicron spatial resolution (micro-ARPES), we systematically imaged the conduction/valence band structure evolution across representative chalcogenides MoS2, WS2, and WSe2, as well as the thickness dependent electronic structure from bulk to the monolayer limit. These results establish a solid basis to understand the underlying valley physics of these materials, and also provide a link between chalcogenide electronic band structure and their physical properties for potential valleytronics applications.

Chemical and Physical Approaches to the Modulation of the Electronic Structure, Conductivities and Optical Properties of SWNT Thin Films

NASA Astrophysics Data System (ADS)

Moser, Matthew Lee

Since their discovery two decades ago, single walled carbon nanotubes (SWNT) have created an expansion of scientific interest that continues to grow to this day. This is due to a good balance between presence of bandgap, chemical reactivity and electrical conductivity. By interconnection of the individual nanotubes or modulation of the SWNT's electronic states, electronic devices made with thin films can become candidates for next generation electronics in areas such as memory devices, spintronics, energy storage devices and optoelectronics. My thesis focuses on the modulation of the electronic structure, optical properties and transport characteristics of single walled carbon nanotube films and their application in electronic and optoelectronic devices. Individual SWNTs have exceptional electronic properties but are difficult to manipulate for use in electronic devices. Alternatively, devices utilize SWNTs in thin films. SWNT thin films, however, may lose some of the properties due to Schottky barriers and electron hoping between metal-nanotube junctions and individual nanotubes within the film, respectively. Until recently, there has been no known route to preserve both conjugation and electrical properties. Prior attempts using covalent chemical functionalization led to re-hybridization of sp2 carbon centers to sp3, which introduces defects into the material and results in a decrease of electron mobility. As was discovered in Haddon Research group, depositing Group VI transition metals via atomic vapor deposition into SWNT films results in formation of bis-hexahapto covalent bonds. This (eta6-SWNT) Metal (eta6-SWNT) type of bonding was found to interconnect the delocalized systems without inducing structural re-hybridization and results in a decrease of the thin films electrical resistance. Recently, with the assistance of electron beam deposition, we deposited atomic metal vapor of various lanthanide metals on the SWNT thin films with the idea that they would also form covalent interconnects between nanotube sidewalls. In the case of highly electropositive lanthanides, the possibility of hexahapto bonding combined with ionic character can be evaluated and theorized. We have reported the first use of lanthanides to enhance the conductivities of SWNT thin films and showed that these metals can not only form bis-hexahapto interconnects at the SWNT junctions but can also inject electrons into the conduction bands of the SWNTs, forming a new type of mixed covalent-ionic bonding in the SWNT network. By monitoring electrical resistance and taking spectroscopic measurements of the Near-Infrared region we are able to show the correlation between enhanced conductivity and suppression of the S 11 interband transition of semiconducting SWNTs. Potential applications of SWNT thin films as electrochromic windows require reversible modulation of the electronic structure. In order to fabricate SWNTs devices which allow for this behavior it is necessary to modulate the electronic structure by physical means such as the application of an electrical potential. We found that ionic solutions can assist with maintaining complete suppression of two Van Hove singularities in the Density of States of semiconducting SWNTs which results in optically transparent windows in the Near-Infrared region, similar to the effect seen with the incorporation of atomic lanthanide metals in thin films. We demonstrate this behavior to provide a route to nanotube based optoelectronic devices in which we use electric fields to reversibly dope the SWNT films and thereby achieve controllable modulation of optical properties of SWNT thin film.

Epitaxial Ba2IrO4 thin-films grown on SrTiO3 substrates by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Nichols, J.; Korneta, O. B.; Terzic, J.; Cao, G.; Brill, J. W.; Seo, S. S. A.

2014-03-01

We have synthesized epitaxial Ba2IrO4 (BIO) thin-films on SrTiO3 (001) substrates by pulsed laser deposition and studied their electronic structure by dc-transport and optical spectroscopic experiments. We have observed that BIO thin-films are insulating but close to the metal-insulator transition boundary with significantly smaller transport and optical gap energies than its sister compound, Sr2IrO4. Moreover, BIO thin-films have both an enhanced electronic bandwidth and electronic-correlation energy. Our results suggest that BIO thin-films have great potential for realizing the interesting physical properties predicted in layered iridates.

Electronic and optical properties of GaN/AlN quantum dots with adjacent threading dislocations

NASA Astrophysics Data System (ADS)

Ye, Han; Lu, Peng-Fei; Yu, Zhong-Yuan; Yao, Wen-Jie; Chen, Zhi-Hui; Jia, Bo-Yong; Liu, Yu-Min

2010-04-01

We present a theory to simulate a coherent GaN QD with an adjacent pure edge threading dislocation by using a finite element method. The piezoelectric effects and the strain modified band edges are investigated in the framework of multi-band k · p theory to calculate the electron and the heavy hole energy levels. The linear optical absorption coefficients corresponding to the interband ground state transition are obtained via the density matrix approach and perturbation expansion method. The results indicate that the strain distribution of the threading dislocation affects the electronic structure. Moreover, the ground state transition behaviour is also influenced by the position of the adjacent threading dislocation.

First-principles calculation of the polarization-dependent force driving the Eg mode in bismuth under optical excitation.

NASA Astrophysics Data System (ADS)

Murray, Eamonn; Fahy, Stephen

2014-03-01

Using first principles electronic structure methods, we calculate the induced force on the Eg (zone centre transverse optical) phonon mode in bismuth immediately after absorption of polarized light. When radiation with polarization perpendicular to the c-axis is absorbed in bismuth, the distribution of excited electrons and holes breaks the three-fold rotational symmetry and leads to a net force on the atoms in the direction perpendicular to the axis. We calculate the initial excited electronic distribution as a function of photon energy and polarization and find the resulting transverse and longitudinal forces experienced by the atoms. Using the measured, temperature-dependent rate of decay of the transverse force[2], we predict the approximate amplitude of induced atomic motion in the Eg mode as a function of temperature and optical fluence. This work is supported by Science Foundation Ireland and a Marie Curie International Incoming Fellowship.

Experimental and theoretical XANES of CdSxSe1-x nanostructures

NASA Astrophysics Data System (ADS)

Yiu, Y. M.; Murphy, M. W.; Liu, L.; Hu, Y.; Sham, T. K.

2014-03-01

The morphology and electronic properties of the CdSxSe1-x nanostructures with varying alloy compositions have been acquired experimentally by X-ray Absorption Near-Edge Structures (XANES) at the Cd, Se and S K-edge and L3,2-edges. The theoretical XANES spectra have been calculated using the density functional approach. It is found that the optical band-gap emission of these CdSxSe1-x nano-ribbons can be tuned to the range between that of pure CdS (2.43 eV) and CdSe (1.74 eV) by changing the S and Se ratio. This gradual shift in (optical and structural) properties from CdS character to CdSe character is also seen in the electronic structures. The densities of states and band structures show that with the addition of Se replacing S in CdS, the band gap shrinks. The K and L3,2 edges of Cd, Se, and S of the XANES structures of both the CdS and CdSe in B4 (wurtzite) and B3 (cubic zinc-blende) structures have been calculated and compared.

Monte Carlo simulations of disorder in ZnSn N 2 and the effects on the electronic structure

DOE PAGES

Lany, Stephan; Fioretti, Angela N.; Zawadzki, Paweł P.; ...

2017-08-10

In multinary compound semiconductors, cation disorder can decisively alter the electronic properties and impact potential applications. ZnSnN 2 is a ternary nitride of interest for photovoltaics, which forms in a wurtzite-derived crystal structure. In the ground state, every N anion is coordinated by two Zn and two Sn cations, thereby observing the octet rule locally. Using a motif-based model Hamiltonian, we performed Monte Carlo simulations that provide atomistic representations of ZnSnN 2 with varying degrees of cation disorder. Subsequent electronic structure calculations describe the evolution of band gaps, optical properties, and carrier localization effects as a function of the disorder.more » We find that octet-rule conserving disorder is practically impossible to avoid but perfectly benign, with hardly any effects on the electronic structure. In contrast, a fully random cation distribution would be very detrimental, but fortunately it is energetically highly unfavorable. A degree of disorder that can realistically be expected for nonequilibrium thin-film deposition leads to a moderate band-gap reduction and to moderate carrier localization effects. Comparing the simulated structures with experimental samples grown by sputtering, we find evidence that these samples indeed incorporate a certain degree of octet-rule violating disorder, which is reflected in the x-ray diffraction and in the optical absorption spectra. This study demonstrates that the electronic properties of ZnSnN 2 are dominated by changes of the local coordination environments rather than long-range ordering effects.« less

Monte Carlo simulations of disorder in ZnSn N 2 and the effects on the electronic structure

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

Lany, Stephan; Fioretti, Angela N.; Zawadzki, Paweł P.

In multinary compound semiconductors, cation disorder can decisively alter the electronic properties and impact potential applications. ZnSnN 2 is a ternary nitride of interest for photovoltaics, which forms in a wurtzite-derived crystal structure. In the ground state, every N anion is coordinated by two Zn and two Sn cations, thereby observing the octet rule locally. Using a motif-based model Hamiltonian, we performed Monte Carlo simulations that provide atomistic representations of ZnSnN 2 with varying degrees of cation disorder. Subsequent electronic structure calculations describe the evolution of band gaps, optical properties, and carrier localization effects as a function of the disorder.more » We find that octet-rule conserving disorder is practically impossible to avoid but perfectly benign, with hardly any effects on the electronic structure. In contrast, a fully random cation distribution would be very detrimental, but fortunately it is energetically highly unfavorable. A degree of disorder that can realistically be expected for nonequilibrium thin-film deposition leads to a moderate band-gap reduction and to moderate carrier localization effects. Comparing the simulated structures with experimental samples grown by sputtering, we find evidence that these samples indeed incorporate a certain degree of octet-rule violating disorder, which is reflected in the x-ray diffraction and in the optical absorption spectra. This study demonstrates that the electronic properties of ZnSnN 2 are dominated by changes of the local coordination environments rather than long-range ordering effects.« less

4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides.

PubMed

Huang, Bolong

2016-04-05

The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2 O3 , Ln = La…Lu) were calculated by a two-way crossover search for the U parameters for DFT + U calculations. The original 4f-shell potential perturbation in the linear response method were reformulated within the constraint volume of the given solids. The band structures were also calculated. This method yields nearly constant optical transition gaps between Ln-5d and O-2p orbitals, with magnitudes of 5.3 to 5.5 eV. This result verifies that the error in the band structure calculations for Ln2 O3 is dominated by the inaccuracies in the predicted 4f levels in the 2p-5d transition gaps, which strongly and non-linearly depend on the on-site Hubbard U. The relationship between the 4f occupancies and Hubbard U is non-monotonic and is entirely different from that for materials with 3d or 4d orbitals, such as transition metal oxides. This new linear response DFT + U method can provide a simpler understanding of the electronic structure of Ln2 O3 and enables a quick examination of the electronic structures of lanthanide solids before hybrid functional or GW calculations. © 2015 Wiley Periodicals, Inc.

The graphene-gold interface and its implications for nanoelectronics.

PubMed

Sundaram, Ravi S; Steiner, Mathias; Chiu, Hsin-Ying; Engel, Michael; Bol, Ageeth A; Krupke, Ralph; Burghard, Marko; Kern, Klaus; Avouris, Phaedon

2011-09-14

We combine optical microspectroscopy and electronic measurements to study how gold deposition affects the physical properties of graphene. We find that the electronic structure, the electron-phonon coupling, and the doping level in gold-plated graphene are largely preserved. The transfer lengths for electrons and holes at the graphene-gold contact have values as high as 1.6 μm. However, the interfacial coupling of graphene and gold causes local temperature drops of up to 500 K in operating electronic devices.

Optical conductivity of alpha-Mn

NASA Technical Reports Server (NTRS)

Scoles, K. J.; Christy, R. W.

1982-01-01

The optical constants were measured at room temperature in the photon-energy range 0.6 to 6.5 eV on evaporated thin films. Evaporation conditions were chosen that gave the alpha-Mn crystal structure with reasonably large grains. The optical conductivity was separated into intraband and interband contributions by fitting to the Drude formula at low energies. The results are anomalous in comparison to other 3d transition metals. The free-electron lifetime is exceptionally sort (in agreement with the large dc resistivity of Mn), and the interband transitions seem unusually weak at the lower energies. Possible explanations related to the complicated crystal structure of alpha-Mn are discussed.

Optical absorption, electron spin resonance, and electron spin echo studies of the photoionization of tetramethylbenzidine in cationic and anionic synthetic vesicles: comparison with analogous micellar systems

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

Li, A.S.W.; Kevan, L.

1983-09-07

The photoionization of N,N,N',N'-tetramethylbenzidine (TMB) in dihexadecylphosphate anionic vesicles and in dioctadecyldimethylammonium chloride cationic vesicles has been studied by optical absorption and electron spin resonance in liquid and frozen solutions. The TMB cation has been observed to be stabilized in both types of vesicles. The photoionization efficiency is about twofold greater in the cationic vesicles compared to the anionic vesicles. Shifts in the optical absorption maximum between micellar and vesicle solutions indicate that TMB is in a less polar environment in the vesicle systems. Electron spin echo modulation spectrometry has been used to detect TMB cation-water interactions that are foundmore » to be weaker than in previously studied micellar solutions. This is consistent with the optical absorption results and with an asymmetric solubilization site for TMB and TMB/sup +/ within the vesicular structure. A new absorption in the photoionized vesicles is assigned to a nonparamagnetic diamine-diimine charge-transfer complex between two TMB cations in the same vesicle. This complex is not formed in micellar systems. 5 figures.« less

Investigation of Optical Cavity Modes and Ultrafast Carrier Dynamics in Zinc Oxide Rods Using Second-Harmonic Generation and Transient Absorption Pump-Probe Microscopy

NASA Astrophysics Data System (ADS)

Mehl, Brian Peter

The polydispersity intrinsic to nanoscale and microscale semiconductor materials poses a major challenge to using individual objects as building blocks for device applications. The ability to manipulate the shape of ZnO structures is enormous, making it an ideal material for studying shape-dependent phenomena. We have built a nonlinear microscope used to directly image optical cavity modes in ZnO rods using second-harmonic generation. Images of second-harmonic generation in needle-shaped ZnO rods obtained from individual structures show areas of enhanced second-harmonic intensity along the longitudinal axis of the rod that are periodically distributed and symmetrically situated relative to the rod midpoint. The spatial modulation is a direct consequence of the fundamental optical field coupling into standing wave resonator modes of the ZnO structure, leading to an enhanced backscattered second-harmonic condition that cannot be achieved in bulk ZnO. A more complicated second-harmonic image is observed when excitation is below the band gap, which is attributed to whispering gallery modes. Additionally, the nonlinear microscope was combined with transient absorption pump-probe to follow the electron-hole recombination dynamics at different points within individual needle-shaped ZnO rods to characterize spatial differences in dynamical behavior. The results from pump-probe experiments are correlated with spatially resolved ultrafast emission measurements, and scanning electron microscopy provides structural details. Dramatically different electron-hole recombination dynamics are observed in the narrow tips compared to the interior, with the ends exhibiting a greater propensity for electron-hole plasma formation and faster recombination of carriers across the band gap that stem from a physical confinement of the charge carriers. In the interior of the rod, a greater fraction of the electron-hole recombination is trap-mediated and occurs on a significantly longer time scale.

Electronic and optical properties of phosphorene-like arsenic phosphorus: a many-body study

NASA Astrophysics Data System (ADS)

Shu, Huabing; Guo, Jiyuan

2018-03-01

By employing density functional and many-body perturbation theories, we explore the geometrics, quasiparticle band structure, and optical response of two-dimensional arsenic phosphorus (α-AsxP1-x). Calculations indicate that the α-AsxP1-x exhibits excellent stability at high temperature. The quasi-particle bandgap of α-AsxP1-x is highly tunable in a broad range of 1.54-2.14 eV depending on the composition. The optical absorption of α-AsxP1-x can cover the visible and ultraviolet regions, and is highly anisotropic. More interestingly, it is tunable to optical absorption of α-AsxP1-x when the composition continuously increased. Also, they have sizable exciton binding energies. These findings suggest that α-AsxP1-x holds great potentials for applications in high-performance electronics and optoelectronics.

Optical properties, excitation energy and primary charge transfer in photosystem II: theory meets experiment.

PubMed

Renger, Thomas; Schlodder, Eberhard

2011-01-01

In this review we discuss structure-function relationships of the core complex of photosystem II, as uncovered from analysis of optical spectra of the complex and its subunits. Based on descriptions of optical difference spectra including site directed mutagenesis we propose a revision of the multimer model of the symmetrically arranged reaction center pigments, described by an asymmetric exciton Hamiltonian. Evidence is provided for the location of the triplet state, the identity of the primary electron donor, the localization of the cation and the secondary electron transfer pathway in the reaction center. We also discuss the stationary and time-dependent optical properties of the CP43 and CP47 subunits and the excitation energy transfer and trapping-by-charge-transfer kinetics in the core complex. Copyright © 2011 Elsevier B.V. All rights reserved.

Investigating the interaction of x-ray free electron laser radiation with grating structure.

PubMed

Gaudin, Jérôme; Ozkan, Cigdem; Chalupský, Jaromír; Bajt, Saša; Burian, Tomáš; Vyšín, Ludek; Coppola, Nicola; Farahani, Shafagh Dastjani; Chapman, Henry N; Galasso, Germano; Hájková, Vera; Harmand, Marion; Juha, Libor; Jurek, Marek; Loch, Rolf A; Möller, Stefan; Nagasono, Mitsuru; Störmer, Michael; Sinn, Harald; Saksl, Karel; Sobierajski, Ryszard; Schulz, Joachim; Sovak, Pavol; Toleikis, Sven; Tiedtke, Kai; Tschentscher, Thomas; Krzywinski, Jacek

2012-08-01

The interaction of free electron laser pulses with grating structure is investigated using 4.6±0.1 nm radiation at the FLASH facility in Hamburg. For fluences above 63.7±8.7 mJ/cm2, the interaction triggers a damage process starting at the edge of the grating structure as evidenced by optical and atomic force microscopy. Simulations based on solution of the Helmholtz equation demonstrate an enhancement of the electric field intensity distribution at the edge of the grating structure. A procedure is finally deduced to evaluate damage threshold.

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

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

Williams, Gareth O.; Künzel, S.; Daboussi, S.

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. Here, we compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data,more » suggestive of a temperature-dependent electronic structure in warm dense matter.« less

Tracking the ultrafast XUV optical properties of x-ray free-electron-laser heated matter with high-order harmonics

DOE PAGES

Williams, Gareth O.; Künzel, S.; Daboussi, S.; ...

2018-02-14

We present measurements of photon absorption by free electrons as a solid is transformed to plasma. A femtosecond x-ray free-electron laser is used to heat a solid, which separates the electron and ion heating time scales. The changes in absorption are measured with an independent probe pulse created through high-order-harmonic generation. We find an increase in electron temperature to have a relatively small impact on absorption, contrary to several predictions, whereas ion heating increases absorption. Here, we compare the data to current theoretical and numerical approaches and find that a smoother electronic structure yields a better fit to the data,more » suggestive of a temperature-dependent electronic structure in warm dense matter.« less

Covalent lanthanide(III) macrocyclic complexes: the bonding nature and optical properties of a promising single antenna molecule.

PubMed

Rabanal-León, Walter A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro

2014-12-21

The present work is focused on the elucidation of the electronic structure, bonding nature and optical properties of a series of low symmetry (C2) coordination compounds of type [Ln(III)HAM](3+), where "Ln(III)" are the trivalent lanthanide ions: La(3+), Ce(3+), Eu(3+) and Lu(3+), while "HAM" is the neutral six-nitrogen donor macrocyclic ligand [C22N6H26]. This systematic study has been performed in the framework of the Relativistic Density Functional Theory (R-DFT) and also using a multi-reference approach via the Complete Active Space (CAS) wavefunction treatment with the aim of analyzing their ground state and excited state electronic structures as well as electronic correlation. Furthermore, the use of the energy decomposition scheme proposed by Morokuma-Ziegler and the electron localization function (ELF) allows us to characterize the bonding between the lanthanide ions and the macrocyclic ligand, obtaining as a result a dative-covalent interaction. Due to a great deal of lanthanide optical properties and their technological applications, the absorption spectra of this set of coordination compounds were calculated using the time-dependent density functional theory (TD-DFT), where the presence of the intense Ligand to Metal Charge Transfer (LMCT) bands in the ultraviolet and visible region and the inherent f-f electronic transitions in the Near-Infra Red (NIR) region for some lanthanide ions allow us to propose these systems as "single antenna molecules" with potential applications in NIR technologies.

Electronic structure engineering in silicene via atom substitution and a new two-dimensional Dirac structure Si3C

NASA Astrophysics Data System (ADS)

Yin, Na; Dai, Ying; Wei, Wei; Huang, Baibiao

2018-04-01

A lot of efforts have been made towards the band gap opening in two-dimensional silicene, the silicon version of graphene. In the present work, the electronic structures of single atom doped (B, N, Al and P) and codoped (B/N and Al/P) silicene monolayers are systematically examined on the base of density functional electronic calculations. Our results demonstrate that single atom doping can realize electron or hole doping in the silicene; while codoping, due to the syergistic effects, results in finite band gap in silicene at the Dirac point without significantly degrading the electronic properties. In addition, the characteristic of band gap shows dependence on the doping concentration. Importantly, we predict a new two-dimensional Dirac structure, the graphene-like Si3C, which also shows linear band dispersion relation around the Fermi level. Our results demonstrates an important perspective to engineer the electronic and optical properties of silicene.

Structural and opto-electronic properties of 2D AlSb monolayer

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

Singh, Deobrat, E-mail: deobratsingh9@gmail.com; Sonvane, Yogesh; Gupta, Sanjeev K.

2016-05-23

We have investigated dielectric function related optical properties such as refractive index, absorption coefficient of two-dimensional hexagonal system of aluminum antimony (AlSb). We have also find structural and electronic properties of AlSb which show direct/indirect band gap with planar structure, employing the density functional theory using the generalized gradient approximation (GGA) given by Perdew-Burke-Ernzerhof (PBE) functional for exchange-correlation potential. The refractive index n(ω) increases with frequency in the near infrared region but in visible region n(ω) increasing after decrease.

Crystallography with online optical and X-ray absorption spectroscopies demonstrates an ordered mechanism in copper nitrite reductase.

PubMed

Hough, Michael A; Antonyuk, Svetlana V; Strange, Richard W; Eady, Robert R; Hasnain, S Samar

2008-04-25

Nitrite reductases are key enzymes that perform the first committed step in the denitrification process and reduce nitrite to nitric oxide. In copper nitrite reductases, an electron is delivered from the type 1 copper (T1Cu) centre to the type 2 copper (T2Cu) centre where catalysis occurs. Despite significant structural and mechanistic studies, it remains controversial whether the substrates, nitrite, electron and proton are utilised in an ordered or random manner. We have used crystallography, together with online X-ray absorption spectroscopy and optical spectroscopy, to show that X-rays rapidly and selectively photoreduce the T1Cu centre, but that the T2Cu centre does not photoreduce directly over a typical crystallographic data collection time. Furthermore, internal electron transfer between the T1Cu and T2Cu centres does not occur, and the T2Cu centre remains oxidised. These data unambiguously demonstrate an 'ordered' mechanism in which electron transfer is gated by binding of nitrite to the T2Cu. Furthermore, the use of online multiple spectroscopic techniques shows their value in assessing radiation-induced redox changes at different metal sites and demonstrates the importance of ensuring the correct status of redox centres in a crystal structure determination. Here, optical spectroscopy has shown a very high sensitivity for detecting the change in T1Cu redox state, while X-ray absorption spectroscopy has reported on the redox status of the T2Cu site, as this centre has no detectable optical absorption.

Optical and electrical properties of ion beam textured Kapton and Teflon

NASA Technical Reports Server (NTRS)

Mirtich, M. J.; Sovey, J. S.

1977-01-01

An electron bombardment argon ion source was used to ion etch polyimide (Kapton) and fluorinated ethylene, FEP (Teflon). Samples of polyimide and FEP were exposed to (0.5-1.0) keV Ar ions at ion current densities of (1.0-1/8) mA/sq cm for various exposure times. Changes in the optical and electrical properties of the samples were used to characterize the exposure. Spectral reflectance and transmittance measurements were made between 0.33 and 2.16 micron m using an integrating sphere after each exposure. From these measurements, values of solar absorptance were obtained. Total emittance measurements were also recorded for some samples. Surface resistivity was used to determine changes in the electrical conductivity of the etched samples. A scanning electron microscope recorded surface structure after exposure. Spectral optical data, resistivity measurements, calculated absorptance and emittance measurements are presented along with photomicrographs of the surface structure for the various exposures to Ar ions.

Optical and Electrical Properties of Tin-Doped Cadmium Oxide Films Prepared by Electron Beam Technique

NASA Astrophysics Data System (ADS)

Ali, H. M.; Mohamed, H. A.; Wakkad, M. M.; Hasaneen, M. F.

2009-04-01

Tin-doped cadmium oxide films were deposited by electron beam evaporation technique. The structural, optical and electrical properties of the films were characterized. The X-ray diffraction (XRD) study reveals that the films are polycrystalline in nature. As composition and structure change due to the dopant ratio and annealing temperature, the carrier concentration was varied around 1020 cm-3, and the mobility increased from less than 10 to 45 cm2 V-1 s-1. A transmittance value of ˜83% and a resistivity value of 4.4 ×10-4 Ω cm were achieved for (CdO)0.88(SnO2)0.12 film annealed at 350 °C for 15 min., whereas the maximum value of transmittance ˜93% and a resistivity value of 2.4 ×10-3 Ω cm were obtained at 350 °C for 30 min. The films exhibited direct band-to-band transitions, which corresponded to optical band gaps of 3.1-3.3 eV.

First-principles study of structural, electronic, linear and nonlinear optical properties of Ga{2}PSb ternary chalcopyrite

NASA Astrophysics Data System (ADS)

Ouahrani, T.; Reshak, A. H.; de La Roza, A. Otero; Mebrouki, M.; Luaña, V.; Khenata, R.; Amrani, B.

2009-12-01

We report results from first-principles density functional calculations using the full-potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and the Engel-Vosko-generalized gradient approximation (EV-GGA) were used for the exchange-correlation energy of the structural, electronic, linear and nonlinear optical properties of the chalcopyrite Ga2PSb compound. The valence band maximum (VBM) is located at the Γv point, and the conduction band minimum (CBM) is located at the Γc point, resulting in a direct band gap of about 0.365 eV for GGA and 0.83 eV for EV-GGA. In comparison with the experimental one (1.2 eV) we found that EV-GGA calculation gives energy gap in reasonable agreement with the experiment. The spin orbit coupling has marginal influence on the optical properties. The ground state quantities such as lattice parameters (a, c and u), bulk modules B and its pressure derivative B^primeare evaluated.

Electronic structure and optical properties of iron based chalcogenide FeX2 (X = S, Se, Te) for photovoltaic applications: a first principle study

NASA Astrophysics Data System (ADS)

Ghosh, Anima; Thangavel, R.

2017-11-01

In present work, the electronic structure and optical properties of the FeX2 (X = S, Se, Te) compounds have been evaluated by the density functional theory based on the scalar-relativistic full potential linear augmented plane wave method via Wien2K. From the total energy calculations, it has been found that all the compounds have direct band nature, which determined by iron 3 d states at valance band edge and anion p dominated at conduction band at Γ-point and the fundamental band gap between the valence band and conduction band are estimated 1.40, 1.02 and 0.88 eV respectively with scissor correction for FeS2, FeSe2 and FeTe2 which are close to the experimental values. The optical properties such as dielectric tensor components and the absorption coefficient of these materials are determined in order to investigate their usefulness in photovoltaic applications.

Isotope effect in heavy/light water suspensions of optically active gold nanoparticles

NASA Astrophysics Data System (ADS)

Kutsenko, V. Y.; Artykulnyi, O. P.; Petrenko, V. I.; Avdeev, M. V.; Marchenko, O. A.; Bulavin, L. A.; Snegir, S. V.

2018-04-01

Aqueous suspensions of optically active gold nanoparticles coated with trisodium citrate were synthesized in light (H2O) water and mixture of light and heavy (H2O/D2O) water using the modified Turkevich protocol. The objective of the paper was to verify sensitivity of neutron scattering methods (in particular, neutron reflectometry) to the potential isotope H/D substitution in the stabilizing organic shell around particles in colloidal solutions. First, the isotope effect was studied with respect to the changes in the structural properties of metal particles (size, shape, crystalline morphology) in solutions by electron microscopy including high-resolution transmission electron microscopy from dried systems. The structural factors determining the variation in the adsorption spectra in addition to the change in the optical properties of surrounding medium were discussed. Then, neutron reflectometry was applied to the layered nanoparticles anchored on a silicon wafer via 3-aminopropyltriethoxysilane molecules to reveal the presence of deuterated water molecules in the shell presumably formed by citrate molecules around the metallic core.

Nanoscale Phase-Separated Structure in Core-Shell Nanoparticles of SiO2-Si1-xGexO2 Glass Revealed by Electron Microscopy.

PubMed

Kubo, Yugo; Yonezawa, Kazuhiro

2017-09-05

SiO 2 -based optical fibers are indispensable components of modern information communication technologies. It has recently become increasingly important to establish a technique for visualizing the nanoscale phase-separated structure inside SiO 2 -GeO 2 glass nanoparticles during the manufacturing of SiO 2 -GeO 2 fibers. This is because the rapidly increasing price of Ge has made it necessary to improve the Ge yield by clarifying the detailed mechanism of Ge diffusion into SiO 2 . However, direct observation of the internal nanostructure of glass particles has been extremely difficult, mainly due to electrostatic charging and the damage induced by electron and X-ray irradiation. In the present study, we used state-of-the-art scanning electron microscopy (SEM), scanning transmission electron microscopy (STEM), and energy dispersive X-ray spectroscopy (EDX) to examine cross-sectional samples of SiO 2 -GeO 2 particles embedded in an epoxy resin, which were fabricated using a broad Ar ion beam and a focused Ga ion beam. These advanced techniques enabled us to observe the internal phase-separated structure of the nanoparticles. We have for the first time clearly determined the SiO 2 -Si 1-x Ge x O 2 core-shell structure of such particles, the element distribution, the degree of crystallinity, and the quantitative chemical composition of microscopic regions, and we discuss the formation mechanism for the observed structure. The proposed imaging protocol is highly promising for studying the internal structure of various core-shell nanoparticles, which affects their catalytic, optical, and electronic properties.

Green synthesis of CuInS2/ZnS core-shell quantum dots by facile solvothermal route with enhanced optical properties

NASA Astrophysics Data System (ADS)

Jindal, Shikha; Giripunje, Sushama M.; Kondawar, Subhash B.; Koinkar, Pankaj

2018-03-01

We report an eco-friendly green synthesis of highly luminescent CuInS2/ZnS core-shell quantum dots (QDs) with average particle size ∼ 3.9 nm via solvothermal process. The present study embodies the intensification of CuInS2/ZnS QDs properties by the shell growth on the CuInS2 QDs. The as-prepared CuInS2 core and CuInS2/ZnS core-shell QDs have been characterized using a range of optical and structural techniques. By adopting a low temperature growth of CuInS2 core and high temperature growth of CuInS2/ZnS core-shell growth, the tuning of absorption and photoluminescence emission spectra were observed. Optical absorption and photoluminescence spectroscopy probe the effect of ZnS passivation on the electronic structure of the CuInS2 dots. In addition, QDs have been scrutinized using ultra violet photoelectron spectroscopy (UPS) to explore their electronic band structure. The band level positions of CuInS2 and CuInS2/ZnS QDs suffices the demand of non-toxic acceptor material for electronic devices. The variation in electronic energy levels of CuInS2 core with the coating of wide band gap ZnS shell influence the removal of trap assisted recombination on the surface of the core. QDs exhibited tunable emission from red to orange region. These studies reveal the feasibility of QDs in photovoltaic and light emitting diodes.

Spectroscopic and fiber optic ethanol sensing properties Gd doped ZnO nanoparticles.

PubMed

Noel, J L; Udayabhaskar, R; Renganathan, B; Muthu Mariappan, S; Sastikumar, D; Karthikeyan, B

2014-11-11

We report the structural, optical and gas sensing properties of prepared pure and Gd doped ZnO nanoparticles through solgel method at moderate temperature. Structural studies are carried out by X-ray diffraction method confirms hexagonal wurtzite structure and doping induced changes in lattice parameters is observed. Optical absorption spectral studies shows red shift in the absorption peak corresponds to band-gap from 3.42 eV to 3.05 eV and broad absorption in the visible range after Gd doping is observed. Scanning electron microscopic studies shows increase in particle size where the particle diameters increase from few nm to micrometers after Gd doping. The clad modified ethanol fiber-optic sensor studies for ethanol sensing exhibits best sensitivity for the 3% Gd doped ZnO nanoparticles and the sensitivity get lowered incase of higher percentage of Gd doped ZnO sample. Copyright © 2014 Elsevier B.V. All rights reserved.

Structural and optical properties of PbS thin films grown by chemical bath deposition

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

Seghaier, S.; Kamoun, N.; Guasch, C.

2007-09-19

Lead sulphide thin films are grown on glass substrates at various deposition times tD, in the range of 40-60 min per step of 2 min, using the chemical bath deposition technique. X-ray diffraction and atomic force microscopy are used to characterize the film structure. The surface composition is analysed by Auger electron spectroscopy. It appears that the as-prepared thin films are polycrystalline with cubic structure. Nanometric scale crystallites are uniformly distributed on the surface. They exhibit almost a stoechiometric composition with a [Pb]/[S] ratio equal to 1.10. Optical properties are studied in the range of 300-3300 nm by spectrophotometric measurements.more » Analysis of the optical absorption data of lead sulphide thin layers reveals a narrow optical direct band gap equal to 0.46 eV for the layer corresponding to a deposition time equal to 60 min.« less

Resonant tunneling diode oscillators for optical communications

NASA Astrophysics Data System (ADS)

Watson, Scott; Zhang, Weikang; Wang, Jue; Al-Khalidi, Abdullah; Cantu, Horacio; Figueiredo, Jose; Wasige, Edward; Kelly, Anthony E.

2017-08-01

The ability to use resonant tunneling diodes (RTDs) as both transmitters and receivers is an emerging topic, especially with regards to wireless communications. Successful data transmission has been achieved using electronic RTDs with carrier frequencies exceeding 0.3 THz. Specific optical-based RTDs, which act as photodetectors, have been developed by adjusting the device structure to include a light absorption layer and small optical windows on top of the device to allow direct optical access. This also allows the optical signal to directly modulate the RTD oscillation. Both types of RTD oscillators will allow for seamless integration of high frequency radio and optical fiber networks.

Manipulation of Optical Transmittance by Ordered-Oxygen-Vacancy in Epitaxial LaBaCo 2O 5.5+δ Thin Films

DOE PAGES

Cheng, Sheng; Lu, Jiangbo; Han, Dong; ...

2016-11-23

Giant optical transmittance changes of over 300% in wide wavelength range from 500 nm to 2500 nm were observed in LaBaCo 2O 5.5+δ thin films annealed in air and ethanol ambient, respectively. The reduction process induces high density of ordered oxygen vacancies and the formation of LaBaCo 2O 5.5 (δ = 0) structure evidenced by aberration-corrected transmission electron microscopy. Moreover, the first-principles calculations reveal the origin and mechanism of optical transmittance enhancement in LaBaCo 2O 5.5 (δ = 0), which exhibits quite different energy band structure compared to that of LaBaCo 2O 6 (δ = 0.5). The discrepancy of energymore » band structure was thought to be the direct reason for the enhancement of optical transmission in reducing ambient. Thus, LaBaCo 2O 5.5+δ thin films show great prospect for applications on optical gas sensors in reducing/oxidizing atmosphere.« less

Annealing Temperature Dependent Structural and Optical Properties of RF Sputtered ZnO Thin Films.

PubMed

Sharma, Shashikant; Varma, Tarun; Asokan, K; Periasamy, C; Boolchandani, Dharmendar

2017-01-01

This work investigates the effect of annealing temperature on structural and optical properties of ZnO thin films grown over Si 100 and glass substrates using RF sputtering technique. Annealing temperature has been varied from 300 °C to 600 °C in steps of 100, and different microstructural parameters such as grain size, dislocation density, lattice constant, stress and strain have been evaluated. The structural and surface morphological characterization has been done using X-ray Diffraction (XRD) and Scanning Electron Microscope (SEM). XRD analysis reveals that the peak intensity of 002 crystallographic orientation increases with increased annealing temperature. Optical characterization of deposited films have been done using UV-Vis-NIR spectroscopy and photoluminescence spectrometer. An increase in optical bandgap of deposited ZnO thin films with increasing annealing temperature has been observed. The average optical transmittance was found to be more than 85% for all deposited films. Photoluminiscense spectra (PL) suggest that the crystalline quality of deposited film has increased at higher annealing temperature.

Light-field-driven currents in graphene

NASA Astrophysics Data System (ADS)

Higuchi, Takuya; Heide, Christian; Ullmann, Konrad; Weber, Heiko B.; Hommelhoff, Peter

2017-10-01

The ability to steer electrons using the strong electromagnetic field of light has opened up the possibility of controlling electron dynamics on the sub-femtosecond (less than 10-15 seconds) timescale. In dielectrics and semiconductors, various light-field-driven effects have been explored, including high-harmonic generation, sub-optical-cycle interband population transfer and the non-perturbative change of the transient polarizability. In contrast, much less is known about light-field-driven electron dynamics in narrow-bandgap systems or in conductors, in which screening due to free carriers or light absorption hinders the application of strong optical fields. Graphene is a promising platform with which to achieve light-field-driven control of electrons in a conducting material, because of its broadband and ultrafast optical response, weak screening and high damage threshold. Here we show that a current induced in monolayer graphene by two-cycle laser pulses is sensitive to the electric-field waveform, that is, to the exact shape of the optical carrier field of the pulse, which is controlled by the carrier-envelope phase, with a precision on the attosecond (10-18 seconds) timescale. Such a current, dependent on the carrier-envelope phase, shows a striking reversal of the direction of the current as a function of the driving field amplitude at about two volts per nanometre. This reversal indicates a transition of light-matter interaction from the weak-field (photon-driven) regime to the strong-field (light-field-driven) regime, where the intraband dynamics influence interband transitions. We show that in this strong-field regime the electron dynamics are governed by sub-optical-cycle Landau-Zener-Stückelberg interference, composed of coherent repeated Landau-Zener transitions on the femtosecond timescale. Furthermore, the influence of this sub-optical-cycle interference can be controlled with the laser polarization state. These coherent electron dynamics in graphene take place on a hitherto unexplored timescale, faster than electron-electron scattering (tens of femtoseconds) and electron-phonon scattering (hundreds of femtoseconds). We expect these results to have direct ramifications for band-structure tomography and light-field-driven petahertz electronics.

Light-field-driven currents in graphene.

PubMed

Higuchi, Takuya; Heide, Christian; Ullmann, Konrad; Weber, Heiko B; Hommelhoff, Peter

2017-10-12

The ability to steer electrons using the strong electromagnetic field of light has opened up the possibility of controlling electron dynamics on the sub-femtosecond (less than 10 -15 seconds) timescale. In dielectrics and semiconductors, various light-field-driven effects have been explored, including high-harmonic generation, sub-optical-cycle interband population transfer and the non-perturbative change of the transient polarizability. In contrast, much less is known about light-field-driven electron dynamics in narrow-bandgap systems or in conductors, in which screening due to free carriers or light absorption hinders the application of strong optical fields. Graphene is a promising platform with which to achieve light-field-driven control of electrons in a conducting material, because of its broadband and ultrafast optical response, weak screening and high damage threshold. Here we show that a current induced in monolayer graphene by two-cycle laser pulses is sensitive to the electric-field waveform, that is, to the exact shape of the optical carrier field of the pulse, which is controlled by the carrier-envelope phase, with a precision on the attosecond (10 -18 seconds) timescale. Such a current, dependent on the carrier-envelope phase, shows a striking reversal of the direction of the current as a function of the driving field amplitude at about two volts per nanometre. This reversal indicates a transition of light-matter interaction from the weak-field (photon-driven) regime to the strong-field (light-field-driven) regime, where the intraband dynamics influence interband transitions. We show that in this strong-field regime the electron dynamics are governed by sub-optical-cycle Landau-Zener-Stückelberg interference, composed of coherent repeated Landau-Zener transitions on the femtosecond timescale. Furthermore, the influence of this sub-optical-cycle interference can be controlled with the laser polarization state. These coherent electron dynamics in graphene take place on a hitherto unexplored timescale, faster than electron-electron scattering (tens of femtoseconds) and electron-phonon scattering (hundreds of femtoseconds). We expect these results to have direct ramifications for band-structure tomography and light-field-driven petahertz electronics.

Structural, morphological and optical investigations on electron-beam irradiated PbF2-TeO2-B2O3-Eu2O3 glasses

NASA Astrophysics Data System (ADS)

Wagh, Akshatha; Petwal, Vikash; Dwivedi, Jishnu; Upadhyaya, V.; Raviprakash, Y.; Kamath, Sudha D.

2016-09-01

Combined structural, optical and morphological studies were carried out on Eu2O3 doped PbF2-TeO2-B2O3 glass samples, before and after being subjected to electron beam of energy 7.5 MeV. XRD confirmed the amorphous nature of the glasses even after 150 kGy electron beam irradiation. Densities of the irradiated samples showed slightly greater values when compared to their respective values before irradiation, which proved the increase in the compaction of the network. The intensities of the three prominent bands; B-O-B linkages, BO4 units and BO3 units of FT-IR spectra, of the titled glasses, showed slight decrease after electron beam irradiation. The decrement in the values of energy band gap and shift in cut-off wavelength towards red edge, proved the formation of color centers in the glass network after irradiation. The change in Hunter L values, through color measurement was a proof for the Farbe/color/absorption centers created in the glass sites after irradiation.

Variation in the structure and optical properties of gamma-irradiated Vanadyl 2,3-naphthalocyanine (VONc) nanostructure films

NASA Astrophysics Data System (ADS)

Darwish, A. A. A.; Issa, Shams A. M.

2018-07-01

Naphthalocyanines have an important optical and electrical property, made it eligible to be a key utilitarian materials for a couple of special applications. Therefore, this study focused on the influence of gamma rays irradiation on the structure and optical properties of Vanadyl 2,3-naphthalocyanine (VONc) films. The VONc films have been prepared using the thermal evaporating technique. The investigated films were irradiated with gamma-rays 20, 40 and 60 kGy doses. X-ray diffraction exhibited that the as-deposited VONc films have nanostructure nature, which changed to the amorphous structure with gamma-rays radiation dosage. The optical results indicate that the optical absorption mechanism complied with the indirect allowed transition. It was observed also, there were no prominent changes found in the energy gap values when VONc films were exposed to gamma radiation. However, the optical conductivity rises with additional amounts of gamma-ray dose. This behavior may be attributed to the addition of electrons which freed by the incident photon energy because of a few changes in the film structure caused by the gamma-ray radiation. These outcomes illustrated that VONc films own the characteristics to be utilized in the field of optoelectronic applications.

Nonequilibrium phase transitions in cuprates observed by ultrafast electron crystallography.

PubMed

Gedik, Nuh; Yang, Ding-Shyue; Logvenov, Gennady; Bozovic, Ivan; Zewail, Ahmed H

2007-04-20

Nonequilibrium phase transitions, which are defined by the formation of macroscopic transient domains, are optically dark and cannot be observed through conventional temperature- or pressure-change studies. We have directly determined the structural dynamics of such a nonequilibrium phase transition in a cuprate superconductor. Ultrafast electron crystallography with the use of a tilted optical geometry technique afforded the necessary atomic-scale spatial and temporal resolutions. The observed transient behavior displays a notable "structural isosbestic" point and a threshold effect for the dependence of c-axis expansion (Deltac) on fluence (F), with Deltac/F = 0.02 angstrom/(millijoule per square centimeter). This threshold for photon doping occurs at approximately 0.12 photons per copper site, which is unexpectedly close to the density (per site) of chemically doped carriers needed to induce superconductivity.

Effects of inter-tube coupling on the electro-optical properties of silicon carbide nanotube bundles studied by density functional theory

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2015-09-01

The electronic and optical properties of bundled armchair and zigzag silicon carbide nanotubes (SiCNTs) are investigated by using density functional theory. The effects of inter-tube coupling on the electronic dispersions of SiCNT bundles are demonstrated. It was found that the band structure of (6, 0) SiCNT bundle shows metallic feature. The calculated dielectric functions of the armchair and zigzag bundles are similar to that of the isolated tubes, except for the appearance of broadened peaks, small shifts of peak positions about 0.1 eV and increasing of peak intensities. For (6, 0) SiCNT with smaller radius, by considering interband and interaband transitions, the band structure coupling causes an extra peak at low energies.

Structural, optical and photoelectric properties of sprayed CdS thin films

NASA Astrophysics Data System (ADS)

Chandel, Tarun; Dwivedi, Shailendra Kumar; Zaman, M. Burhanuz; Rajaram, P.

2018-05-01

In this study, CdS thin films were grown via a facile spray pyrolysis technique. The crystalline phase, morphological, compositional and optical properties of the CdS thin films have been studied using X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and UV-vis absorption spectroscopy, respectively. XRD patterns show that the grown CdS films crystallized in the hexagonal structure. Scanning electron microscopy (SEM) study shows that the surfaces of the films are smooth and are uniformly covered with nanoparticles. EDAX results reveal that the grown films have good stochiometry. UV-vis spectroscopy shows that the grown films have transparency above 80% over the entire visible region. The photo-electric response of the CdS films grown on glass substrates has been observed.

Structural and optical properties of Na-doped ZnO films

NASA Astrophysics Data System (ADS)

Akcan, D.; Gungor, A.; Arda, L.

2018-06-01

Zn1-xNaxO (x = 0.0-0.05) solutions have been synthesized by the sol-gel technique using Zinc acetate dihydrate and Sodium acetate which were dissolved into solvent and chelating agent. Na-doped ZnO nanoparticles were obtained from solutions to find phase and crystal structure. Na-doped ZnO films have been deposited onto glass substrate by using sol-gel dip coating system. The effects of dopant concentration on the structure, morphology, and optical properties of Na-doped ZnO thin films deposited on glass substrate are investigated. Characterization of Zn1-xNaxO nanoparticles and thin films are examined using differential thermal analysis (DTA)/thermogravimetric analysis (TGA), Scanning electron microscope (SEM) and X-Ray diffractometer (XRD). Optical properties of Zn1-xNaxO thin films were obtained by using PG Instruments UV-Vis-NIR spectrophotometer in 190-1100 nm range. The structure, morphology, and optical properties of thin films are presented.

Synthesis of SiC nanoparticles by SHG 532 nm Nd:YAG laser ablation of silicon in ethanol

NASA Astrophysics Data System (ADS)

Khashan, Khawla S.; Ismail, Raid A.; Mahdi, Rana O.

2018-06-01

In this work, colloidal spherical nanoparticles NPs of silicon carbide SiC have been synthesized using second harmonic generation 532 nm Nd:YAG laser ablation of silicon target dipped in ethanol solution at various laser fluences (1.5-5) J/cm2. X-Ray diffraction XRD, scanning electron microscopy SEM, transmission electron microscope TEM, Fourier transformed infrared spectroscopy FT-IR, Raman spectroscopy, photoluminescence PL spectroscopy, and UV-Vis absorption were employed to examine the structural, chemical and optical properties of SiC NPs. XRD results showed that all synthesised SiC nanoparticles are crystalline in nature and have hexagonal structure with preferred orientation along (103) plane. Raman investigation showed three characteristic peaks 764,786 and 954 cm-1, which are indexing to transverse optic TO phonon mode and longitudinal optic LO phonon mode of 4H-SiC structure. The optical absorption data showed that the values of optical energy gap of SiC nanoparticles prepared at 1.5 J/cm2 was 3.6 eV and was 3.85 eV for SiC synthesised at 5 J/cm2. SEM investigations confirmed that the nanoparticles synthesised at 5 J/cm2 are agglomerated to form larger particles. TEM measurements showed that SiC particles prepared at 1.5 J/cm2 have spherical shape with average size of 25 nm, while the particles prepared at 5 J/cm2 have an average size of 55 nm.

Density gradient free electron collisionally excited x-ray laser

DOEpatents

Campbell, E.M.; Rosen, M.D.

1984-11-29

An operational x-ray laser is provided that amplifies 3p-3s transition x-ray radiation along an approximately linear path. The x-ray laser is driven by a high power optical laser. The driving line focused optical laser beam illuminates a free-standing thin foil that may be associated with a substrate for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the x-ray laser gain medium. The x-ray laser may be driven by more than one optical laser beam. The x-ray laser has been successfully demonstrated to function in a series of experimental tests.

Optical Response of Sr2RuO4 Reveals Universal Fermi-Liquid Scaling and Quasiparticles Beyond Landau Theory

NASA Astrophysics Data System (ADS)

Stricker, D.; Mravlje, J.; Berthod, C.; Fittipaldi, R.; Vecchione, A.; Georges, A.; van der Marel, D.

2014-08-01

We report optical measurements demonstrating that the low-energy relaxation rate (1/τ) of the conduction electrons in Sr2RuO4 obeys scaling relations for its frequency (ω) and temperature (T) dependence in accordance with Fermi-liquid theory. In the thermal relaxation regime, 1/τ∝(ℏω)2+(pπkBT)2 with p=2, and ω/T scaling applies. Many-body electronic structure calculations using dynamical mean-field theory confirm the low-energy Fermi-liquid scaling and provide quantitative understanding of the deviations from Fermi-liquid behavior at higher energy and temperature. The excess optical spectral weight in this regime provides evidence for strongly dispersing "resilient" quasiparticle excitations above the Fermi energy.

Fine Splitting of Electron States in Silicon Nanocrystal with a Hydrogen-like Shallow Donor

PubMed Central

2007-01-01

Electron structure of a silicon quantum dot doped with a shallow hydrogen-like donor has been calculated for the electron states above the optical gap. Within the framework of the envelope-function approach we have calculated the fine splitting of the ground sixfold degenerate electron state as a function of the donor position inside the quantum dot. Also, dependence of the wave functions and energies on the dot size was obtained.

Theoretical study on the electronic and optical properties of bulk and surface (001) InxGa1-xAs

NASA Astrophysics Data System (ADS)

Liu, XueFei; Ding, Zhao; Luo, ZiJiang; Zhou, Xun; Wei, JieMin; Wang, Yi; Guo, Xiang; Lang, QiZhi

2018-05-01

The optical properties of surface and bulk InxGa1-xAs materials are compared systematically first time in this paper. The band structures, density of states and optical properties including dielectric function, reflectivity, absorption coefficient, loss function and refractive index of bulk and surface InxGa1-xAs materials are investigated by first-principles based on plane-wave pseudo-potentials method within the LDA approximation. The results agree well with the available theoretical and experimental studies and indicate that the electronic and optical properties of bulk and surface InxGa1-xAs materials are much different, and the results show that the considered optical properties of the both materials vary with increasing indium composition in an opposite way. The calculations show that the optical properties of surface In0.75Ga0.25As material are unexpected to be far from the other two indium compositions of surface InxGa1-xAs materials while the optical properties of bulk InxGa1-xAs materials vary with increasing indium composition in an expected regular way.

Novel optical waveguides by in-depth controlled electronic damage with swift ions

NASA Astrophysics Data System (ADS)

Olivares, J.; García-Navarro, A.; Méndez, A.; Agulló-López, F.; García, G.; García-Cabañes, A.; Carrascosa, M.

2007-04-01

We review recent results on a novel method to modify crystalline dielectric materials and fabricate optical waveguides and integrated optics devices. It relies on irradiation with medium-mass high-energy ions (2-50 MeV) where the electronic stopping power is dominant over that one associated to nuclear collisions. By exploiting the processing capabilities of the method, novel optical structures can be achieved at moderate (1014 cm-2) and even low and ultralow (1012 cm-2) fluences. In particular, step-like waveguides with a high index jump Δn ∼ 0.1-0.2, guiding both ordinary and extraordinary modes, have been prepared with F and O ions (20 MeV) at moderate fluences. They present good non-linear and electrooptic perfomance and low losses. (1 dB/cm). Moreover, useful optical waveguiding has been also achieved at ultralow frequencies (isolated track regime), using Cl and Si ions (40-45 MeV). In this latter case, the individual amorphous nanotracks, whose radius increases with depth, create an effective optical medium causing optical trapping.

Defects induced in cerium dioxide single crystals by electron irradiation

DOE PAGES

Costantini, Jean-Marc; Miro, Sandrine; Touati, Nadia; ...

2018-01-12

In this work, Micro-Raman spectroscopy, X-band electron paramagnetic resonance (EPR) spectroscopy, and UV-visible optical absorption spectroscopy were used to study the damage production in cerium dioxide (CeO 2) single crystals by electron irradiation for three energies (1.0, 1.4, and 2.5 MeV). The Raman-active T 2g peak was left unchanged after 2.5-MeV electron irradiation at a high fluence. This shows that no structural modifications occurred for the cubic fluorite structure. UV-visible optical absorption spectra exhibited a characteristic sub band-gap tail for 1.4-MeV and 2.5-MeV energies, but not for 1.0 MeV. Narrow EPR lines were recorded near liquid-helium temperature after 2.5-MeV electronmore » irradiation; whereas no such signal was found for the virgin un-irradiated crystal or after 1.0-MeV irradiation for the same fluence. The angular variation of these lines in the {111} plane revealed a weak g-factor anisotropy assigned to Ce 3+ ions (with the 4f 1 configuration) in a high-symmetry local environment. Finally, it is concluded that Ce 3+ ions may be produced by a reduction resulting from the displacement damage process. However, no evidence of F + or F 0 center or hole center formation due to irradiation was found from the present EPR and optical absorption spectra.« less