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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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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Journal ArticleDOI
p-type doping of GaInNAs quaternary alloys
Hongliang Shi,Yifeng Duan +1 more
TL;DR: In this article, the p-type doping properties and band structural parameters of the random Ga1-xInxN1-yAsy quaternary alloys were investigated using the first-principles band-structure method.
Journal ArticleDOI
Quick-start guide for first-principles modelling of semiconductor interfaces
TL;DR: In this paper, the best practice in how to construct atomic models between two materials and analysis techniques appropriate to probe changes in local bonding and electronic band offsets is discussed, and a number of examples are given related to perovskite solar cells.
Journal ArticleDOI
Direct Detection of Electronic States for Individual Indium Arsenide (InAs) Quantum Dots Grown by Molecular Beam Epitaxy
TL;DR: In this paper , a conductive-mode atomic force microscope (C-AFM) was used to electrically probe indium arsenide quantum dots (QDs) and the measured currentvoltage (I-V) curves of individual QDs exhibit a typical Schottky diode behavior.
Book ChapterDOI
Effect of Bismuth Alloying on the Transport Properties of the Dilute Bismide Alloy, GaAs 1 - x Bi x
TL;DR: In this paper, the effect of Bi incorporation on the carrier mobilities and electron effective mass in the dilute Bismide alloy, GaAs1 − x Bi x, using electrical transport and photoluminescence techniques was studied.
Journal ArticleDOI
Predicting copper gallium diselenide and band structure engineering through order-disordered transition
TL;DR: In this paper, an ab initio evolutionary variable-composition search and Monte Carlo simulations based on the special quasirandom structures were employed to identify several stable phases and compounds with other stoichiometries of the Cu-Ga-Se ternary systems.
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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