Open AccessDiffusion of tin in germanium: A GGA+U approach
Author(s) -
Hassan A. Tahini,
A. Chroneos,
Robin W. Grimes,
Udo Schwingenschlögl
Publication year - 2011
Publication title -
applied physics letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 442
eISSN - 1077-3118
pISSN - 0003-6951
DOI - 10.1063/1.3653472
Subject(s) - germanium , tin , diffusion , density functional theory , fermi level , fermi energy , vacancy defect , condensed matter physics , work (physics) , materials science , atomic physics , chemical physics , chemistry , physics , computational chemistry , thermodynamics , silicon , nuclear physics , metallurgy , electron
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
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