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

Yin Wang, Haitao Yin, Ronggen Cao, Ferdows Zahid, Yu Zhu, Lei Liu, Jian Wang, and Hong Guo

Phys. Rev. B 87, 235203 – Published 10 June 2013

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.

Received 29 March 2013

DOI:https://doi.org/10.1103/PhysRevB.87.235203

Authors & Affiliations

Yin Wang^1,*, Haitao Yin^1,2,†, Ronggen Cao^1,3,‡, Ferdows Zahid¹, Yu Zhu⁴, Lei Liu⁴, Jian Wang¹, and Hong Guo^1,5

¹Department of Physics and the Center of Theoretical and Computational Physics, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China
²Key Laboratory for Photonic and Electronic Bandgap Materials of Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China
³Department of Materials Science, Fudan University, Shanghai 200433, China
⁴Nanoacademic Technologies, Brossard, PQ, Canada, J4Z 1A7
⁵Center for the Physics of Materials and Department of Physics, McGill University, Montreal, PQ, Canada, H3A 2T8

^*yinwang@hku.hk
^†wlyht@126.com
^‡caoronggen@fudan.edu.cn

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Vol. 87, Iss. 23 — 15 June 2013

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