Electronic band structures and excitonic properties of delafossites: A $GW$-BSE study

Wang, Xiaoming; Meng, Weiwei; Yan, Yanfa

doi:10.1063/1.4991913

Title: Electronic band structures and excitonic properties of delafossites: A $GW$-BSE study

Journal Article · Fri Aug 25 00:00:00 EDT 2017 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4991913· OSTI ID:1473869

Wang, Xiaoming ^[1];

^[1]; Yan, Yanfa ^[1]

Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC), Dept. of Physics and Astronomy

We report the band structures and excitonic properties of delafossites CuMO₂ (M=Al, Ga, In, Sc, Y, Cr) calculated using the state-of-the-art GW-BSE approach. We evaluate different levels of self-consistency of the GW approximations, namely G₀W₀, GW₀, GW, and QSGW, on the band structures and find that GW0, in general, predicts the band gaps in better agreement with experiments considering the electron-hole effect. For CuCrO₂, the HSE wave function is used as the starting point for the perturbative GW0 calculations, since it corrects the band orders wrongly predicted by PBE. The discrepancy about the valence band characters of CuCrO₂ is classified based on both HSE and QSGW calculations. The PBE wave functions, already good, are used for other delafossites. All the delafossites are shown to be indirect band gap semiconductors with large exciton binding energies, varying from 0.24 to 0.44 eV, in consistent with experimental findings. The excitation mechanisms are explained by examining the exciton amplitude projections on the band structures. Discrepancies compared with experiments are also addressed. The lowest and strongest exciton, mainly contributed from either Cu 3d → Cu 3p (Al, Ga, In) or Cu 3d → M 3d (M = Sc, Y, Cr) transitions, is always located at the L point of the rhombohedral Brillouin zone.

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Research Organization:: Duke Univ., Durham, NC (United States); Univ. of California, Oakland, CA (United States). The Regents

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC)

Grant/Contract Number:: EE0006712; AC02-05CH11231

OSTI ID:: 1473869

Alternate ID(s):: OSTI ID: 1376917

Journal Information:: Journal of Applied Physics, Vol. 122, Issue 8; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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