摘要
Based on ab initio calculations,it is found that the donor center of substitutional sulfur(S)in diamond with C2v symmetry is more stable than that with C3vsymmetry,which is different from previous reports in literature.The energy difference of C2vand C3vstructures 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 C2vsymmetry is deep.
Based on ab initio calculations, it is found that the donor center of substitutional sulfur（S） in diamond with C2v symmetry is more stable than that with C3vsymmetry, which is different from previous reports in literature. The energy difference of C2vand C3vstructures 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 C2vsymmetry is deep.
作者
于洪雨
高楠
李红东
黄旭日
段德芳
包括
朱明枫
刘冰冰
崔田
Hongyu Yu;Nan Gao;Hongdong Li;Xuri Huang;Defang Duan;Kuo Bao;Mingfeng Zhu;Bingbing Liu;Tian Cui
基金
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)
the Program for Changjiang Scholars and Innovative Research Team in University(Grant No.IRT-15R23)
