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

TLDR

An ab initio pseudo‑atomic‑orbital method is employed to study defect abundances in compound semiconductors. The study investigates how stoichiometry, temperature, chemical potential, host material, and extrinsic impurities influence native point‑defect concentrations in III‑V and II‑VI semiconductors. Defect concentrations are predicted from equilibrium statistical mechanics using defect‑formation energies calculated by the ab initio method. The work is published in Physical Review.

Abstract

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.