Structural model of substitutional sulfur in diamond

doi:10.1088/1674-1056/28/8/088102

中国物理B ›› 2019, Vol. 28 ›› Issue (8): 88102-088102.doi: 10.1088/1674-1056/28/8/088102

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Structural model of substitutional sulfur in diamond

Hongyu Yu(于洪雨), Nan Gao(高楠), Hongdong Li(李红东), Xuri Huang(黄旭日), Defang Duan(段德芳), Kuo Bao(包括), Mingfeng Zhu(朱明枫), Bingbing Liu(刘冰冰), Tian Cui(崔田)

1 State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
2 Institute of Theoretical Chemistry, Jilin University, Changchun 130012, China

收稿日期:2019-04-17 修回日期:2019-06-12 出版日期:2019-08-05 发布日期:2019-08-05
通讯作者: Hongdong Li, Tian Cui E-mail:hdli@jlu.edu.cn;cuitian@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11704143, 51672102, 51632002, and 11604023), the National Key Research and Development Program of China (Grant Nos. 2018YFA0305900 and 2016YFB0201204), and the Program for Changjiang Scholars and Innovative Research Team in University (Grant No. IRT-15R23).

Structural model of substitutional sulfur in diamond

Hongyu Yu(于洪雨)^1,2, Nan Gao(高楠)¹, Hongdong Li(李红东)¹, Xuri Huang(黄旭日)², Defang Duan(段德芳)¹, Kuo Bao(包括)¹, Mingfeng Zhu(朱明枫)¹, Bingbing Liu(刘冰冰)¹, Tian Cui(崔田)¹

1 State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
2 Institute of Theoretical Chemistry, Jilin University, Changchun 130012, China

Received:2019-04-17 Revised:2019-06-12 Online:2019-08-05 Published:2019-08-05
Contact: Hongdong Li, Tian Cui E-mail:hdli@jlu.edu.cn;cuitian@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11704143, 51672102, 51632002, and 11604023), the National Key Research and Development Program of China (Grant Nos. 2018YFA0305900 and 2016YFB0201204), and the Program for Changjiang Scholars and Innovative Research Team in University (Grant No. IRT-15R23).

摘要/Abstract

摘要： Based on ab initio calculations, it is found that the donor center of substitutional sulfur (S) in diamond with C_2v symmetry is more stable than that with C_3v symmetry, which is different from previous reports in literature. The energy difference of C_2v and C_3v structures is qualitatively affected by the supercell size, and the 216-atom supercell could be proposed as the minimum to obtain stable configuration of substitutional S in diamond. Using supercells of up to 512 atoms, the donor level of substitutional S with C_2v symmetry is deep.

关键词: substitutional sulfur in diamond, structural model, molecular dynamic simulation, supercell size

Abstract: Based on ab initio calculations, it is found that the donor center of substitutional sulfur (S) in diamond with C_2v symmetry is more stable than that with C_3v symmetry, which is different from previous reports in literature. The energy difference of C_2v and C_3v structures is qualitatively affected by the supercell size, and the 216-atom supercell could be proposed as the minimum to obtain stable configuration of substitutional S in diamond. Using supercells of up to 512 atoms, the donor level of substitutional S with C_2v symmetry is deep.

Key words: substitutional sulfur in diamond, structural model, molecular dynamic simulation, supercell size

中图分类号: (Diamond)

81.05.ug

74.62.Dh (Effects of crystal defects, doping and substitution) 52.65.Yy (Molecular dynamics methods) 63.20.dk (First-principles theory)

于洪雨, 高楠, 李红东, 黄旭日, 段德芳, 包括, 朱明枫, 刘冰冰, 崔田. Structural model of substitutional sulfur in diamond[J]. 中国物理B, 2019, 28(8): 88102-088102.

Hongyu Yu(于洪雨), Nan Gao(高楠), Hongdong Li(李红东), Xuri Huang(黄旭日), Defang Duan(段德芳), Kuo Bao(包括), Mingfeng Zhu(朱明枫), Bingbing Liu(刘冰冰), Tian Cui(崔田). Structural model of substitutional sulfur in diamond[J]. Chin. Phys. B, 2019, 28(8): 88102-088102.

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Structural model of substitutional sulfur in diamond

Structural model of substitutional sulfur in diamond

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