Author:
Yu Hongyu,Gao Nan,Li Hongdong,Huang Xuri,Duan Defang,Bao Kuo,Zhu Mingfeng,Liu Bingbing,Cui Tian
Abstract
Based on ab initio calculations, it is found that the donor center of substitutional sulfur (S) in diamond with
C
2
v
symmetry is more stable than that with
C
3
v
symmetry, which is different from previous reports in literature. The energy difference of
C
2
v
and
C
3
v
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
2
v
symmetry is deep.
Subject
General Physics and Astronomy
Cited by
7 articles.
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