Journal
APPLIED PHYSICS LETTERS
Volume 98, Issue 24, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3600060
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Funding
- EU [e-I3, ETSF n.211956]
- French ANR [ANR-08-CEXC8-008-01]
- GENCI [x2010096017]
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We calculate the band structures of kesterite and stannite Cu2ZnSnS4 and Cu2ZnSnSe4, using a state-of-the-art self-consistent GW approach. Our accurate quasiparticle states allow to discuss: the dependence of the gap on the anion displacement; the key-role of the nonlocality of the exchange-correlation potential to obtain good structural parameters; the reliability of less expensive hybrid functional and generalized gradient approximation+U approaches. In particular, we show that even if the band gap is correctly reproduced by hybrid functionals, the band-edge corrections are in disagreement with self-consistent GW results, which have decisive implications for the positioning of the defect levels in the band gap. (C) 2011 American Institute of Physics. [doi:10.1063/1.3600060]
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