Diffusion of E centers in germanium predicted using GGA plus U approach

被引：82

作者：

Tahini, H. ^{[1
]}

Chroneos, A. ^{[2
]}

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

Schwingenschloegl, U. ^{[3
]}

Bracht, H. ^{[4
]}

机构：

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

[2] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England

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

[4] Univ Munster, Inst Mat Phys, D-48149 Munster, Germany

来源：

APPLIED PHYSICS LETTERS | 2011年 / 99卷 / 07期

关键词：

AUGMENTED-WAVE METHOD; POINTS; ENERGY;

D O I：

10.1063/1.3625939

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Density functional theory calculations (based on GGA+U approach) are used to investigate the formation and diffusion of donor-vacancy pairs (E centers) in germanium. We conclude that depending upon the Fermi energy, E centers that incorporate for phosphorous and arsenic can form in their neutral, singly negatively or doubly negatively charged states whereas with antimony only the neutral or doubly negatively charged states are predicted. The activation energies of diffusion are compared with recent experimental work and support the idea that smaller donor atoms exhibit higher diffusion activation energies. (C) 2011 American Institute of Physics. [doi:10.1063/1.3625939]

引用

页数：3

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