Comparative Study of Substitutional N and Substitutional P in Diamond  

作　　者：Hong-Yu Yu Nan Gao Hong-Dong Li Xu-Ri Huang Tian Cui 于洪雨;高楠;李红东;黄旭日;崔田(State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012;Institute of Theoretical Chemistry,Jilin University,Changchun 130012)

机构地区：[1]State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012 [2]Institute of Theoretical Chemistry,Jilin University,Changchun 130012

出　　处：《Chinese Physics Letters》2019年第11期40-43,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 11704143,11604023,51672102,51972135,51632002,51572108,91745203 and 11634004;the Program for Changjiang Scholars and Innovative Research Team in University under Grant No IRT_15R23

摘　　要：Based on density functional theory calculations, it is found that for substitutional N in diamond the C3v symmetry structure is more stable, while C3v and D2d symmetry patterns for the substitutional P in diamond have comparable energies. Moreover, the substitutional N is a deep donor for diamond, while P is a shallow substitutional n-type dopant. This is attributed to the different doping positions of dopant(the N atom is seriously deviated from the substitutional position, while the P atom nearly locates in the substitutional site), which are determined by the atomic radius.Based on density functional theory calculations, it is found that for substitutional N in diamond the C3v symmetry structure is more stable, while C3v and D2d symmetry patterns for the substitutional P in diamond have comparable energies. Moreover, the substitutional N is a deep donor for diamond, while P is a shallow substitutional n-type dopant. This is attributed to the different doping positions of dopant（the N atom is seriously deviated from the substitutional position, while the P atom nearly locates in the substitutional site）, which are determined by the atomic radius.

关 键 词：DOPANT SYMMETRY DIAMOND 

分 类 号：TN9[电子电信—信息与通信工程]