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Electronic band structure of cuprous delafossite CuMO2 (M = Al, Ga, In): A challenging case for numerically accurate GW calculations
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DOI：10.1103/PhysRevB.111.125204.png)
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Abstract
En 中文
With a wide band gap and p-type dopability, cuprous delafossite compounds CuMO2 (M = Al, Ga, In) are potential candidate materials for various optoelectronic applications. Nevertheless, the band structures of CuMO2 are not well established from both experimental and theoretical perspectives. In this paper, the electronic band structures of CuMO2 are investigated by using the all-electron GW method with the linearized augmented plane-wave (LAPW) basis extended by high-energy local orbitals (HLOs). The inclusion of HLOs is found to have significant effects on the quasiparticle (QP) band structures of CuMO2, which opens the QP gap and corrects the artifacts in dispersion of conduction QP band owing to the incompleteness of the commonly used LAPW basis. The valence density of states are consistent with the energy distribution curves from photoelectron spectroscopy. Furthermore, we estimate the optical gaps by combining the direct QP gap at the L point and the exciton binding energy from GW+Bethe-Salpeter equation (BSE) calculations in the literature. This treatment gives optical gap of CuInO2 in good agreement with the absorption measurements, but overestimates the reported experimental data by about 0.5 eV for CuAlO2 and CuGaO2. We also evaluated the zero-point renormalization (ZPR) resulting from the electron-phonon coupling (EPC) based on the Fr & ouml;hlich model, and found that ZPR reduces the fundamental band gaps of CuMO2 by about 0.2-0.3 eV. Although greatly improved agreement between theory and experiment can be achieved through enhancing numerical accuracy in GW implementation and considering the EPC contribution, there remain significant discrepancies, which calls for in-depth scrutiny both experimentally and theoretically.
Keywords:
TRANSPARENT THIN-FILMS
THERMOELECTRIC PROPERTIES
ELECTRICAL-CONDUCTION
RELATIVE STABILITY
CUALO2
CUGAO2
1ST-PRINCIPLES
CUINO2
APPROXIMATION
FABRICATION
Journal
IF:
3.7
Papers:
15.4W
Citations:
41.0W
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