Abstract :
Based on first-principles plane-wave pseudopotential method, the band structure, density of state and E-Mulliken population of Ga0.5Al0.5As before and after Zn doping are calculated. Result shows that Zn atom is more easily to replace Ga atom than Al atom. After Zn doping, the ionicity of the material increases and the covalency of the material reduces. Electronic structure change of Ga0.5Al0.46875Zn0.03125As is more obvious than Ga0.46875Al0.5Zn0.03125As. Ga0.5Al0.46875Zn0.03125As shows better p-type properties.
