First-principle study of extrinsic defects in CuScO₂ and CuYO₂

Using first-principles methods, we studied the extrinsic defects doping in transparent conducting oxides CuMO₂ (M{double bond, long}Sc, Y). We chose Be, Mg, Ca, Si, Ge, Sn as extrinsic defects to substitute for M and Cu atoms. By systematically calculating the impurity formation energy and transition energy level, we find that Be_Cu is the most prominent extrinsic donor and Ca_M is the prominent extrinsic acceptor. In addition, we find that Mg atom substituting for Sc is the most prominent extrinsic acceptor in CuScO₂. Our calculation results are expected to be a guide for preparing n-type and p-type materials through extrinsic doping in CuMO₂ (M{double bond, long}Sc,Y).