First-principles study of n- and p-doped silicon nanoclusters -: art. no. 113303

被引:57
作者
Cantele, G
Degoli, E
Luppi, E
Magri, R
Ninno, D
Iadonisi, G
Ossicini, S
机构
[1] CNR, INFM, Coherentia, I-80126 Naples, Italy
[2] Univ Naples Federico II, Dipartimento Sci Fis, I-80126 Naples, Italy
[3] CNR, INFM, S3, I-42100 Reggio Emilia, Italy
[4] Univ Modena, Dipartimento Sci & Metodi Ingn, I-42100 Reggio Emilia, Italy
[5] CNR, INFM, S3, I-41100 Modena, Italy
[6] Univ Modena, Dipartimento Fis, I-41100 Modena, Italy
关键词
D O I
10.1103/PhysRevB.113303
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We report on an ab initio study of the structural and electronic properties of B- and P-doped Si nanoclusters. The neutral impurities formation energies are calculated. We show that they are higher in smaller nanoclusters and that this is not related to the structural relaxation around the impurity. Their dependence on the impurity position within the nanocluster is also discussed. Finally, we have calculated the B and P activation energies showing the existence of a nearly linear scaling with the nanocluster inverse radius. Interestingly, no significant variation of the activation energy on the impurity species is found and the cluster relaxation gives a minor contribution to it.
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页数:4
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