Accurate Ab-initio Predictions of III-V Direct-Indirect Band Gap Crossovers

Details Accurate Ab-initio Predictions of III-V Direct-Indirect Band Gap Crossovers Accurate Ab-initio Predictions of III-V Direct-Indirect Band Gap Crossovers

2010-05-18

arxiv.org/abs/1005.3322v1

Physics

Condensed Matter

Materials Science

3 pages, 2 figures

Scientific paper

We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the electronic gap energies at different symmetry points of the Brillouin zone. The HSE hybrid functional with screened exchange accurately reproduces the experimental band gaps and, more importantly, the alloy concentration of the direct-indirect gap crossovers for the III-V alloys studied here: AlGaAs, InAlAs, AlInP, InGaP, and GaAsP.

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