Ab initio study of gallium-doped zinc oxides and zinc-doped gallium oxides

Abstract

This study utilizes ab initio methods to investigate the atomic structures of gallium-doped zinc oxides and zinc-doped gallium oxides, focusing on the mechanisms of ZnGa2O4 film formation through doping and substitution. Utilizing X-ray diffraction and bond length assessments, we investigate the interaction between zinc oxide and gallium oxide components. In the case of gallium doping within ZnO, the notable shift of the primary X-ray diffraction peak from 36.10° to 35.45° with an increase in gallium content closely aligns with the ZnGa2O4 peak at 35.50°. Conversely, when the substitution concentration of zinc in Ga2O3 exceeds 37.5%, it is not conducive to the formation of ZnGa2O4. This finding underscores the role of gallium doping in facilitating the development of ZnGa2O4 films, highlighting the nuanced impact of dopant concentration on the structural properties and demonstrating the preferential alignment of gallium-doped ZnO with the desired ZnGa2O4 structure.