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
Electronic band structure of InAs/InAsSb type-II superlattice for HOT LWIR detectors
Tetiana Manyk,Krystian Michalczewski,Krzysztof Murawski,Kacper Grodecki,Jaroslaw Rutkowski,Piotr Martyniuk +5 more
TL;DR: In this article, the InAs/InAs1−xSbx type-II superlattices (T2SLs) were modeled for long wavelength infrared (LWIR) range and high operating temperature (HOT) conditions.
Journal ArticleDOI
Contemporary inorganic thin film photovoltaic materials and technologies
TL;DR: Inorganic thin-film photovoltaic materials prove and even more promise that their small consumption and low cost are the drivers of high volume production of solar cells and photovolastic modules as discussed by the authors.
Journal ArticleDOI
Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations
TL;DR: In this article, the stoichiometry-dependent band alignment at the GaxIn1 xP=AlyIn1 yP alloy interface is investigated. But, to the best of our knowledge, there are neither experimental nor theoretical data available on the relative positions of the valence band maxima (VBM) and conduction band minima (CBM) at the gaxIn 1 xP = AlyIn 1 yP interface, apart from valence bands offsets at the binary end points.
Journal ArticleDOI
Band-Structure Engineering of Zn x Cd 1 − x S y Se 1 − y Quaternary Alloys as the Window Layer for Cd Te Solar Cells
TL;DR: In this paper, the authors investigated the compositional dependence of formation energies, lattice parameters, band-gap energies, and band alignments of quaternary alloys for improving the performance of solar cells.
Journal ArticleDOI
Composition of self-assembled quantum dots
TL;DR: In this article, the authors compared the available theoretical models of QD growth with experimental studies of the composition of QDs and found that no model in the literature can satisfactorily predict QD size, shape and composition.
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