Ab-initio simulation of self-interstitial in germanium

被引：17

作者：

Spiewak, P. ^{[1
,2
]}

Vanhellemont, J. ^{[3
]}

Sueoka, K. ^{[4
]}

Kurzydlowski, K. J. ^{[1
]}

Romandic, I. ^{[5
]}

机构：

[1] Warsaw Univ Technol, Fac Mat Sci & Engn, Mat Design Div, PL-02507 Warsaw, Poland

[2] Umicore, PL-01226 Warsaw, Poland

[3] Univ Ghent, Dept Solid State Sci, B-9000 Ghent, Belgium

[4] Okayama Prefectural Univ, Dept Syst Engn, Okayama 7191197, Japan

[5] Umicore EOM, B-2250 Olen, Belgium

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2008年 / 11卷 / 5-6期

关键词：

Germanium; Point defects; Diffusion; Ab-initio;

D O I：

10.1016/j.mssp.2008.09.002

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Density functional theory (DFT) with local density approximation including on-site Coulomb interaction (LDA+U) has been used to calculate the formation energy of the neutral and charged self-interstitial in germanium as a function of the Fermi level. The calculations suggest that the self-interstitial in germanium can exist in four different charge states: 1-, and 0 for the < 110 > split interstitial, 0,1+, and 2+ for the tetrahedral position. The < 110 > split interstitial acts as an acceptor, while the tetrahedral self-interstitial acts as a double donor. Allowing structural changes of the self-interstitial with the charge state, the existence of a "two-state defect" in low-temperature irradiated p-type Ge can be explained. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：328 / 331

页数：4

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