TITLE

Accurate ab initio predictions of III–V direct-indirect band gap crossovers

AUTHOR(S)
Nicklas, Jeremy W.; Wilkins, John W.
PUB. DATE
August 2010
SOURCE
Applied Physics Letters;8/30/2010, Vol. 97 Issue 9, p091902
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We report the compositional dependence of the electronic band structure for a range of III–V alloys. Standard density functional theory is insufficient to mimic the electronic gap energies at different symmetry points of the Brillouin zone. The Heyd–Scuseria–Ernzerhof 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.
ACCESSION #
53421686

 

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