Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential

H. Dixit, R. Saniz, S. Cottenier, D. Lamoen, B. Partoens
Journal of Physics: Condensed Matter
24 (20), 205503


We present electronic band structures of transparent oxides calculated using the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X=Al, Ga, In) and spinel ZnX2O4 (X=Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.