Diffusion of tin in germanium: A GGA+U approach

被引：30

作者：

Tahini, H. ^{[1
]}

Chroneos, A. ^{[1
]}

Grimes, R. W. ^{[1
]}

Schwingenschloegl, U. ^{[2
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

[2] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia

来源：

APPLIED PHYSICS LETTERS | 2011年 / 99卷 / 16期

关键词：

density functional theory; diffusion; elemental semiconductors; Fermi level; germanium; gradient methods; tin; vacancies (crystal); AUGMENTED-WAVE METHOD; POINTS; GE; SI;

D O I：

10.1063/1.3653472

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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]

引用

页数：3

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