Theoretical investigations on ZnCdO2 and ZnMgO2 alloys: A first principle study

We report on the calculations related to the electronic structure of ZnO, CdO, MgO, ZnMgO2 and ZnCdO2 in the wurtzite, rocksalt and chalcopyrite structures. From this study we found that ZnO and MgO are of direct band semiconductor, CdO is of semi metallic in nature. ZnMgO2 and ZnCdO2 are direct band semiconductors. From the energy considerations, we found that ZnMgO2 and ZnCdO2 are more stable in chalcopyrite structure rather than in rocksalt structure. Using the calculated band gap values, the bowing parameter for ZnMgO2 and ZnCdO2 is deduced and found to be in agreement with the reported value.