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
Reads0
Chats0
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
More filters
Journal ArticleDOI
Band Offsets at the ZnO/Cu2ZnSnS4Interface Based on the First Principles Calculation
Wujisiguleng Bao,Masaya Ichimura +1 more
TL;DR: In this article, the authors evaluate the valence band offset ΔEv at the ZnO/CZTS heterojunction interface by calculating the local density of states for each atom in the heterostructure supercell by the first-principles method.
Journal ArticleDOI
Valence band offsets at Cu(In,Ga)Se2/Zn(O,S) interfaces
Tobias Adler,Miriam Botros,Wolfram Witte,Dimitrios Hariskos,Richard Menner,Michael Powalla,Andreas Klein +6 more
TL;DR: In this paper, the energy band alignment at interfaces between Cu-chalcopyrites and Zn(O,S) buffer layers, which are important for thin-film solar cells, is considered.
Journal ArticleDOI
Tight-binding branch-point energies and band offsets for cubic InN, GaN, AlN, and AlGaN alloys
TL;DR: In this article, the branch point (BP) energies and resulting valence band offsets for the zincblende phase of InN, GaN, and AlN are calculated from their k-averaged midgap energy.
Journal ArticleDOI
S-induced modifications of the optoelectronic properties of ZnO mesoporous nanobelts.
Filippo Fabbri,Lucia Nasi,Paolo Fedeli,Patrizia Ferro,Giancarlo Salviati,Roberto Mosca,Arrigo Calzolari,Alessandra Catellani +7 more
TL;DR: The effect of residual sulfur atoms on the optical properties of ZnO highly porous, albeit purely wurtzite, nanobelts synthesized by solvothermal decomposition of ZNS hybrids are demonstrated.
Journal ArticleDOI
Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)
TL;DR: In this article, the thermoelectric capabilities of two earth-abundant candidate materials LaZnOP and LaZNOAs have been investigated using density functional theory (DFT), and the electronic structure and band alignment of both materials have been calculated using hybrid DFT including spin-orbit coupling effects.
References
More filters
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.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more