Ab initio pseudopotential calculations of carbon impurities in Si

被引：0
|
作者：
Zhu, J
DelaRubia, TD
Mailhiot, C
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来源：
MATERIALS MODIFICATION AND SYNTHESIS BY ION BEAM PROCESSING | 1997年 / 438卷
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中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Ab initio planewave pseudopotential method is used to study carbon diffusion and pairing in crystalline silicon. The calculation is performed with a 40 Ry planewave cutoff and 2x2x2 special k-point sampling with a supercell of 64 atoms. It is found that substitutional carbon attracts interstitial Si forming a [001] C interstitial with a large binding energy of 1.45 eV. The interstitial carbon is mobile and can migrate with a migration energy of 0.5 eV. The interstitial carbon can bind further to another substitutional carbon forming a substitutional carbon-interstitutional carbon pair with a binding energy of 1.0 eV. This model is used to understand the effect of high C concentration on the transient enhanced diffusion in Si.
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页码：33 / 38
页数：6
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