Materials design of p-type transparent conducting oxides of delafossite CuAlO2 by super-cell FLAPW method Original Research Article

We propose a new crystal growth method and a new valence control method to fabricate a low-resistive p-type and transparent conducting oxides of Delafossite CuAlO2 based on ab initio electronic structure calculation using a super-cell FLAPW method. We propose a Cu-vacancy-acceptor doping method by decreasing a Cu-vapor pressure in order to increase a Cu-vacancy concentration. We also propose the Mg- or Be-impurity doping method at the Al-site using the thermal non-equilibrium crystal-growth method with extreme conditions in MBE or MOCVD by decreasing an Al-vapor pressure and avoiding the Mg- or Be-atom doping at the Cu-site by increasing a Cu-vapor pressure.