Chapter 1 Density-Functional Theory of sp-Bonded Defects in III/V Semiconductors

Abstract

Publisher Summary This chapter discusses the density-functional theory of sp-bonded defects in III/V semiconductors. The requirements of semiconductor technology for accurate control of defect concentrations, concentration profiles, defect electronic structure, diffusion properties, formation and reaction energies, and atomic structures at interfaces have stimulated extensive experimental and theoretical research. Native or intrinsic defects are imperfections of the perfect crystal that do not involve impurity atoms and that are in fact unavoidable in principle. However, their concentration can be controlled by the temperature, pressure, and environment (partial pressure) of the crystal. The growth of crystals under the conditions of controlled non-stoichiometry leads to different native defect concentrations. The chapter describes the electronic properties and formation energies of vacancies, antisites, and self-interstitials. Native defects are related to a deviation from stoichiometry, and it is important to understand which of them dominates the given chemical potentials of the cations and anions outside the crystal.