Structural model of substitutional sulfur in diamond

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

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.

Keywords: substitutional sulfur in diamond structural model molecular dynamic simulation supercell size

Received: 17 April 2019
Revised: 12 June 2019
Accepted manuscript online:

PACS:	81.05.ug	(Diamond)
	74.62.Dh	(Effects of crystal defects, doping and substitution)
	52.65.Yy	(Molecular dynamics methods)
	63.20.dk	(First-principles theory)

Fund: 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).

Corresponding Authors: Hongdong Li, Tian Cui
E-mail: hdli@jlu.edu.cn;cuitian@jlu.edu.cn

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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 2019 Chin. Phys. B 28 088102

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Structural model of substitutional sulfur in diamond

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