Self‐Consistent Tight‐Binding Investigation of Chemical Trends for Native Defects in III–V Semiconductors

Using the recently developed charge self‐consistent version of the empirical tight‐binding method (ETBM) in conjunction with the Koster‐Slater scattering‐theoretic approach the electronic properties induced by the substitutional native point defects (anion and cation antisite defect, anion and cation vacancy) in the six III–V semiconductors GaP, GaAs, GaSb, InP, InAs, and InSb are investigated. The calculations include the neutral and possible charged states of the defects. Chemical trends in the energetic position of gap states, the orbital composition, and the localization of the defect wave function are discussed and compared with other theoretical and experimental findings.