Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO2by screened exchange

Abstract

We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties compared to standard local density approximation (LDA) and generalized gradient approximation (GGA) approaches. We show that the resulting electronic band gaps compare well with experimental values and previous quasiparticle calculations and show the correct trends with respect to the atomic number of the cation (Al, Ga, In). The resulting energetic depths of Cu d and O p levels and the valence band widths are considerable improvements compared to LDA and GGA and in good agreement with available x-ray photoelectron spectroscopy (XPS) data. Lastly, we show the calculated imaginary part of the dielectric function for all four systems.