Nonlinear stability of E centers in Si1-xGex: Electronic structure calculations

被引：65

作者：

Chroneos, A. ^{[1
]}

Bracht, H. ^{[1
]}

Jiang, C. ^{[2
]}

Uberuaga, B. P. ^{[2
]}

Grimes, R. W. ^{[3
]}

机构：

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

[2] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA

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

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 19期

关键词：

binding energy; colour centres; density functional theory; diffusion; Ge-Si alloys; semiconductor materials; vacancies (crystal);

D O I：

10.1103/PhysRevB.78.195201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electronic structure calculations are used to investigate the binding energies of defect pairs composed of lattice vacancies and phosphorus or arsenic atoms (E centers) in silicon-germanium alloys. To describe the local environment surrounding the E center we have generated special quasirandom structures that represent random silicon-germanium alloys. It is predicted that the stability of E centers does not vary linearly with the composition of the silicon-germanium alloy. Interestingly, we predict that the nonlinear behavior does not depend on the donor atom of the E center but only on the host lattice. The impact on diffusion properties is discussed in view of recent experimental and theoretical results.

引用

页数：7

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