Journal ArticleDOI
Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals
Su-Huai Wei,Alex Zunger +1 more
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TLDR
Using first-principles all-electron band structure method, the authors systematically calculated the natural band offsets ΔEv between all II-VI and separately between III-V semiconductor compounds and found that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum.Abstract:
Using first-principles all-electron band structure method, we have systematically calculated the natural band offsets ΔEv between all II–VI and separately between III–V semiconductor compounds Fundamental regularities are uncovered: for common-cation systems ΔEv decreases when the cation atomic number increases, while for common-anion systems ΔEv decreases when the anion atomic number increases We find that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum and thus the observed chemical trendsread more
Citations
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Valence-band offset of p-NiO/n-ZnO heterojunction measured by X-ray photoelectron spectroscopy
TL;DR: In this paper, X-ray photoelectron spectroscopy was used to measure the valence-band offset (VBO) of the NiO/ZnO heterojunction grown on quartz substrate by radio frequency (RF) magnetron sputtering.
Journal ArticleDOI
An ultrathin Al2O3 bridging layer between CdS and ZnO boosts photocatalytic hydrogen production
Dandan Ma,Zhenyu Wang,Jian-Wen Shi,Yajun Zou,Yixuan Lv,Xin Ji,Zhihui Li,Yonghong Cheng,Lianzhou Wang +8 more
TL;DR: In this paper, an ultrathin Al2O3 bridging layer is intentionally introduced into the interface between CdS and ZnO by using an atomic layer deposition (ALD) method, and the resultant Cs@Al2O 3@ZnO catalyst exhibits a significantly enhanced H2 evolution rate (1190 μmol h−1 m−2) and a high apparent quantum efficiency (AQE, 31.14% at a wavelength of 420 nm).
Journal ArticleDOI
Band gap of Hg chalcogenides: Symmetry-reduction-induced band-gap opening of materials with inverted band structures
Chang-Youn Moon,Su-Huai Wei +1 more
TL;DR: In this paper, the band structure of zinc-blende (ZB) Hg chalcogenides using a corrected local density approximation method was investigated, and it was shown that the band gaps of HgS, HgSe and HgTe are 0.30, 0.24, and 0.31, respectively.
Journal ArticleDOI
Core/Shell CdSe/CdTe Heterostructure Nanowires Under Axial Strain
T. Sadowski,Rampi Ramprasad +1 more
TL;DR: An ab initio computational study was performed to assess the impact of uniaxial strain along the wurtzite c axis on the electronic structure of CdSe and CdTe systems of decreasing dimensionality as mentioned in this paper.
Journal ArticleDOI
Biaxial strain-modified valence and conduction band offsets of zinc-blende GaN, GaP, GaAs, InN, InP, and InAs, and optical bowing of strained epitaxial InGaN alloys
TL;DR: Using density-functional calculations, this paper obtained the (001) biaxial strain dependence of the valence and conduction band energies of GaN, GaP, GaAs, InN, InP, and InAs.
References
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Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
Journal Article
The ground state of the electron gas by a stochastic method
TL;DR: The results of the election were reported by the National Resource for Computing in Chemistry (NCI) as discussed by the authors, a non-profit organization for information technology in the chemical industry, which is based at the Berkeley Lab.
Journal ArticleDOI
Band lineups and deformation potentials in the model-solid theory.
TL;DR: In this paper, a theoretical model is presented to predict the band offsets at both lattice-matched and pseudomorphic strained-layer interfaces, based on the local density functional pseudopotential formalism and the ''model solid approach'' of Van de Walle and Martin.
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