Search results for "Gap"
showing 10 items of 1144 documents
Electronic Properties of Layered Ba0.5Sr0.5TiO3 Heterostructure: Ab initio Hybrid Density Functional Calculations
2005
Ab initio calculations of the BST heterostructure with equiatomic constituent of Sr and Ba species has been carried out within hybrid functional B3PW involving a hybrid of non-local Fock exchange and Becke's gradient corrected exchange functional combined with the non-local gradient corrected correlation potential by Perdew and Wang. The suggested scheme of calculations reproduces experimental lattice parameters of both pure BaTiO3 and SrTiO3. The calculated optical band gap for the pure SrTiO3 (BaTiO3) is 3.56 (3.46) eV (expt. 3.25 and 3.20 eV, respectively), i.e. agreement is much better than in the standard LDA or HF calculations. In the Ba0.5Sr0.5TiO3 solid solution the gap is reduced b…
Ab initio calculations of the atomic and electronic structure of layered Ba0.5Sr0.5TiO3 structures
2005
Abstract Understanding of the atomic and electronic structure of Ba c Sr 1 − c TiO 3 (BST) solid solutions is important for several applications including the non-volatile ferroelectric memories (dynamic random access memory, DRAM). We present results of ab initio calculations of several spatial arrangements of Ba 0.5 Sr 0.5 TiO 3 solid solutions based on DFT-HF B3PW hybrid method. We calculate the atomic and electronic structure, the effective charges, interatomic bond populations, the electronic density distribution, and densities of states for three layered structures with the same composition. The suggested method reproduces experimental lattice parameters of both pure BaTiO 3 and SrTi…
High-pressure optical absorption in InN: Electron density dependence in the wurtzite phase and reevaluation of the indirect band gap of rocksalt InN
2012
We report on high-pressure optical absorption measurements on InN epilayers with a range of free-electron concentrations (5×1017–1.6×1019 cm−3) to investigate the effect of free carriers on the pressure coefficient of the optical band gap of wurtzite InN. With increasing carrier concentration, we observe a decrease of the absolute value of the optical band gap pressure coefficient of wurtzite InN. An analysis of our data based on the k·p model allows us to obtain a pressure coefficient of 32 meV/GPa for the fundamental band gap of intrinsic wurtzite InN. Optical absorption measurements on a 5.7-μm-thick InN epilayer at pressures above the wurtzite-to-rocksalt transition have allowed us to o…
Residual strain effects on the two-dimensional electron gas concentration of AlGaN/GaN heterostructures
2001
Ga-face AlGaN/GaN heterostructures with different sheet carrier concentrations have been studied by photoluminescence and Raman spectroscopy. Compared to bulk GaN, an energy shift of the excitonic emission lines towards higher energies was observed, indicating the presence of residual compressive strain in the GaN layer. This strain was confirmed by the shift of the E2 Raman line, from which biaxial compressive stresses ranging between 0.34 and 1.7 GPa were deduced. The spontaneous and piezoelectric polarizations for each layer of the heterostructures have been also calculated. The analysis of these quantities clarified the influence of the residual stress on the sheet electron concentratio…
Revealing the Electronic Structure and Optical Properties of CuFeO2 as a p-Type Oxide Semiconductor
2021
Delafossite CuFeO2 is a p-type oxide semiconductor with a band gap of ∼1.5 eV, which has attracted great interests for applications in solar energy harvesting and oxide electronics. However, there are still some discrepancies in the literature regarding its fundamental electronic structure and transport properties. In this paper, we use a synergistic combination of resonant photoemission spectroscopy and X-ray absorption spectroscopy to directly study the electronic structure of well-defined CuFeO2 epitaxial thin films. Our detailed study reveals that CuFeO2 has an indirect and d-d forbidden band gap of 1.5 eV. The top of the valence band (VB) of CuFeO2 mainly consists of occupied Fe 3d sta…
Cathodoluminescence study of undoped GaN films: Experiment and calculation
2009
Abstract In this paper, we report the theoretical and experimental results of cathodoluminescence (CL) from GaN layers grown at 800 °C by metal organic vapor phase epitaxy (MOVPE) on silicon substrate. The CL spectra recorded at room temperature reveal the near band-edge emission at 3.35–3.42 eV and a broad yellow luminescence at 2.2 eV. The CL depth analysis at constant power excitation shows inhomogeneous CL distribution in depth of these emissions as the electron beam increases from 3 to 25 keV. There appears a blue shift of the CL band-edge peaks with increasing sample depth. This behavior is explained by a change of the fundamental band gap due to residual strain and the local temperat…
Solvent-mediated assembly of atom-precise gold–silver nanoclusters to semiconducting one-dimensional materials
2020
Bottom-up design of functional device components based on nanometer-sized building blocks relies on accurate control of their self-assembly behavior. Atom-precise metal nanoclusters are well-characterizable building blocks for designing tunable nanomaterials, but it has been challenging to achieve directed assembly to macroscopic functional cluster-based materials with highly anisotropic properties. Here, we discover a solvent-mediated assembly of 34-atom intermetallic gold–silver clusters protected by 20 1-ethynyladamantanes into 1D polymers with Ag–Au–Ag bonds between neighboring clusters as shown directly by the atomic structure from single-crystal X-ray diffraction analysis. Density fun…
Semiempirical correlation between the optical band gap of oxides and hydroxides and the electronegativity of their constituents
2000
AbstractOn the basis of new experimental results a previous proposed correlation between the optical band gap of oxides and the difference of electronegativity of their constituents is extended to mixed crystalline and amorphous TiO2-Fe2O3 (d,d-metal oxides) as well as to amorphous passive films grown on Al-Ta, Al-Ti, Al-Nb and Al-W alloys (sp,d-metal oxides). Moreover in analogy with previous results on anhydrous oxides, a correlation is proposed between the optical band gap of hydroxides and the electronegativities of their constituents after substituting the electronegativity of hydroxilic group to that of the oxygen. Like in the case of anhydrous oxides, two different interpolation line…
First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3
2021
M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H202…
Heterovalent BiIII/PbII ionic substitution in one-dimensional trimethylsulfoxonium halide pseudo-perovskites (X = I, Br)
2021
We report on the synthesis and characterization of novel lead and bismuth hybrid (organic-inorganic) iodide and bromide pseudo-perovskites (ABX3) containing the trimethylsulfoxonium cation (CH3)3SO+ (TMSO) in the A site, Pb/Bi in the B site, and Br or I as X anions. All of these compounds are isomorphic and crystallize in the orthorhombic Pnma space group. Lead-based pseudo-perovskites consist of one-dimensional (1D) chains of face-sharing [PbX6] octahedra, while in the bismuth-based ones, the chains of [BiX6] are interrupted, with one vacancy every third site, leading to a zero-dimensional (0D) local structure based on separated [Bi2I9]3- dimers. Five solid solutions for the iodide with di…