Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations
作者： Fedwa El-Mellouhi , Normand Mousseau , Pablo Ordejón
DOI: 10.1103/PHYSREVB.70.205202
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摘要: We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting from fully relaxed configuration with neutral vacancy, we proceed to search for local diffusion paths. The the vacancy proceeds by hops first nearest neighbor an energy barrier $0.40\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ agreement experimental results. Competing mechanisms are identified, such as reorientation, and recombination dangling bonds Wooten-Winer-Weaire process.
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sci-hub.se 参考文章(59)
Sokrates T. Pantelides, Deep Centers in Semiconductors ,(1986)
Jacques Bourgoin, Michel Lannoo, Point Defects in Semiconductors II Springer Series in Solid-State Sciences. ,(1983) , 10.1007/978-3-642-81832-5
Charles Richard Arthur Catlow, Peter David Townsend, None, Point Defects in Materials ,(1988)
A. La Magna, S. Coffa, L. Colombo, Role of Extended Vacancy-Vacancy Interaction on the Ripening of Voids in Silicon Physical Review Letters. ,vol. 82, pp. 1720- 1723 ,(1999) , 10.1103/PHYSREVLETT.82.1720
Hyangsuk Seong, Laurent J. Lewis, First-principles study of the structure and energetics of neutral divacancies in silicon Physical Review B. ,vol. 53, pp. 9791- 9796 ,(1996) , 10.1103/PHYSREVB.53.9791
Ant Ural, P. B. Griffin, J. D. Plummer, Self-Diffusion in Silicon: Similarity between the Properties of Native Point Defects Physical Review Letters. ,vol. 83, pp. 3454- 3457 ,(1999) , 10.1103/PHYSREVLETT.83.3454
Stefan Goedecker, Thierry Deutsch, Luc Billard, A fourfold coordinated point defect in silicon. Physical Review Letters. ,vol. 88, pp. 235501- ,(2002) , 10.1103/PHYSREVLETT.88.235501
Eduardo Anglada, José M. Soler, Javier Junquera, Emilio Artacho, Systematic generation of finite-range atomic basis sets for linear-scaling calculations Physical Review B. ,vol. 66, pp. 205101- ,(2002) , 10.1103/PHYSREVB.66.205101
Frederick G. Anderson, Frank S. Ham, Gunter Grossmann, Lattice distortions and electronic structure in the negative silicon vacancy Physical Review B. ,vol. 53, pp. 7205- 7216 ,(1996) , 10.1103/PHYSREVB.53.7205