Journal
APPLIED PHYSICS LETTERS
Volume 99, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3653472
Keywords
density functional theory; diffusion; elemental semiconductors; Fermi level; germanium; gradient methods; tin; vacancies (crystal)
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- King Abdullah University for Science and Technology (KAUST)
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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. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3653472]
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