Diffusion of tin in germanium: A GGA+U approach

Abstract

Density functional theory calculations are used to investigate the formation and diffusion of tin-vacancy pairs (SnV) in germanium(Ge). Depending upon the Fermi energy, SnV pairs can form in neutral, singly negative, or doubly negative charged states. The activation energies of diffusion, also as function of the Fermi energy, are calculated to lie between 2.48-3.65 eV, in agreement with and providing an interpretation of available experimental work.