Band structures of Cu2nSnS4 and Cu2nSnSe4 from many-body methods

Details Band structures of Cu2nSnS4 and Cu2nSnSe4 from many-body methods Band structures of Cu2nSnS4 and Cu2nSnSe4 from many-body methods

2011-05-25

arxiv.org/abs/1105.4968v1

Physics

Condensed Matter

Materials Science

accepted for publication in App. Phys. Lett. (2011)

Scientific paper

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 non-locality of the exchange-correlation potential to obtain good structural parameters; the reliability of less expensive hybrid functional and GGA+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 has decisive implications for the positioning of the defect levels in the band gap.

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