Theory of relative native- and impurity-defect abundances in compound semiconductors and the factors that influence them

An ab initio pseudo-atomic-orbital method [Phys. Rev. B 36, 6520 (1987)] is used to predict relative point-defect abundances and the factors that influence them in a number of III-V and II-VI compound semiconductors. A study is presented of the trends in the native--point-defect concentrations including vacancies, interstitials, and substitutional defects as a function of stoichiometry, temperature, chemical potential, host material, and the presence of extrinsic impurities. The concentrations are predicted from equilibrium statistical mechanics by making use of the defect-formation energies.