Electronic structures of III-V zinc-blende semiconductors from atomistic first principles

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 semi-local exchange proposed recently [F. Tran and P. 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.

4 pages, 2 figures

References in corpus (4)

• An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors
• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Electronic bands of III-V semiconductor polytypes and their alignment
• Band offset of GaAs/AlxGa1-xAs heterojunctions from atomistic first principles

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• Electronic structure of InAs and InSb surfaces: density functional theory and angle-resolved photoemission spectroscopy
• Simple correction to bandgap in IV and III-V semiconductors: an improved first-principles local density functional theory