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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
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Hole-mediated ferromagnetic enhancement and stability in Cu-doped ZnOS alloy thin films
Yongfeng Li,Yongfeng Li,Huilin Pan,B. Yao,B. Yao,Rui Deng,Rui Deng,Ying Xu,Jichao Li,Lei Zhang,Hanhua Zhao,D.Z. Shen,Tom Wu +12 more
TL;DR: In this paper, the authors report room temperature ferromagnetism enhancement of Cu-doped ZnOS (Zn1−xCuxO1−ySy) alloy thin films with high hole concentration.
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Photoemission investigation of MBE-grown HgSe/CdSe heterostructures
TL;DR: In this paper, the surface termination and geometric structure of molecular beam epitaxially (MBE)-grown HgSe(001) has been studied by means of X-ray photoelectron spectroscopy (XPS) and high-resolution low-energy electron diffraction.
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InAs/InAsSb Strain-Balanced Superlattices for Longwave Infrared Detectors
TL;DR: The experimental results of InAs/InAsSb T2SLs energy bandgap were found to be comparable with the theoretical one, and the proper fitting of theoretically calculated and experimentally measured spectral response characteristics in terms of a strain-balanced and unbalanced structures is shown.
Journal ArticleDOI
Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys
TL;DR: In this paper, the structural, electronic, and thermodynamic properties of wurtzite and zincblende alloys are investigated using the density functional theory (DFT) and the cluster expansion method.
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Bound-to-bound midinfrared intersubband absorption in carbon-doped GaAs∕AlGaAs quantum wells
TL;DR: In this article, bound-to-bound intersubband absorption in the valence band of modulation-doped GaAs quantum wells with digitally alloyed AlGaAs barriers was studied in the mid-infrared wavelength range.
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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