A comparable study of structural models and donor levels for S doping and B-S co-doping in diamond

被引：3
作者：
Gao, Nan [1 ]
Li, Xin [1 ,2 ]
Yu, Hongyu [1 ]
机构：
[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
[2] Jilin Univ, Inst Theoret Chem, Changchun 130012, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2021年 / 618卷
基金：
中国国家自然科学基金;
关键词：
Diamond; B-S co-Doping; Structural model; Donor level; N-TYPE DIAMOND; MOLECULAR-DYNAMICS; AB-INITIO; BORON; SULFUR; 1ST-PRINCIPLES; COMPLEXES; NITROGEN; IMPURITY; DOPANTS;
D O I：
10.1016/j.physb.2021.413138
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
In this study, we predict two kinds of stable structural models of B-S co-doped diamond through molecular dynamic simulations and geometrical optimization by density functional theory. The bond lengths and electron distribution near the dopants are similar with those of substitutional S in diamond with C3v symmetry. The B-S co-doped diamond shows the deep donor level, which is mainly contributed by the dopants and adjacent C atoms. Furthermore, the structures show the localized electron distribution near the dopants from the lone-pair electron around S atom.
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页数：4
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