Electronic structure of III-V zinc-blende semiconductors from first principles

2013/03/29 by Yin Wang, Haitao Yin, Ronggen Cao +5 · 60 citations
Engineering · Physics and Astronomy · #Band gap #Chalcogenide Semiconductor Thin Films #Condensed matter physics #Density functional theory #Electronic band structure #Electronic structure #Materials science #Molecular Junctions and Nanostructures #Physics #Quantum mechanics #Semiconductor #Semiconductor nanostructures #Surface and Thin Film Phenomena #Zinc #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.87.235203

published in Physical Review B 87(23) (American Physical Society) · 4 pages, 2 figures

arxiv created 2013/03/29 · openalex publication_date 2013/06/10 · arxiv updated 2015/06/15 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor compounds. Our calculations are from density functional theory with the semilocal exchange proposed recently [Tran and Blaha, Phys. Rev. Lett. 102, 226401 (2009)], within the linear muffin tin orbital scheme. The calculated band gaps and effective masses are compared to experimental data and good quantitative agreement is obtained. Using the theoretical scheme presented here, quantum transport in nanostructures of III-V compounds can be confidently predicted.

Citations

• Time-dependent transport in interacting and non-interacting mesoscopic systems
• Generalized Gradient Approximation Made Simple
• Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C₆₀ device
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
• Self-interaction correction to density-functional approximations for many-electron systems
• Ab initiomolecular dynamics for liquid metals
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Self-Consistent Equations Including Exchange and Correlation Effects
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation