期刊
PHYSICAL REVIEW B
卷 78, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.195201
关键词
binding energy; colour centres; density functional theory; diffusion; Ge-Si alloys; semiconductor materials; vacancies (crystal)
资金
- U.S. Department of Energy
- Deutsche Forschungsgemeinschaft
- U.S. Department of Energy [DE-AC5206NA25396]
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.
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