Chin. Phys. Lett.  2019, Vol. 36 Issue (11): 116101    DOI: 10.1088/0256-307X/36/11/116101
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
Comparative Study of Substitutional N and Substitutional P in Diamond
Hong-Yu Yu1,2, Nan Gao1**, Hong-Dong Li1, Xu-Ri Huang2, Tian Cui1
1State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012
2Institute of Theoretical Chemistry, Jilin University, Changchun 130012
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Abstract Based on density functional theory calculations, it is found that for substitutional N in diamond the $C_{3v}$ symmetry structure is more stable, while $C_{3v}$ and $D_{2d}$ 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.
Received: 14 June 2019      Published: 21 October 2019
PACS:  61.72.-y (Defects and impurities in crystals; microstructure)  
  71.20.-b (Electron density of states and band structure of crystalline solids)  
Fund: Supported by the National Natural Science Foundation of China under Grant Nos 11704143, 11604023, 51672102, 51972135, 51632002, 51572108, 91745203 and 11634004, and the Program for Changjiang Scholars and Innovative Research Team in University under Grant No IRT_15R23.
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Hong-Yu Yu, Nan Gao, Hong-Dong Li et al  2019 Chin. Phys. Lett. 36 116101
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http://cpl.iphy.ac.cn/10.1088/0256-307X/36/11/116101       OR      http://cpl.iphy.ac.cn/Y2019/V36/I11/116101
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Hong-Yu Yu
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Hong-Dong Li
Xu-Ri Huang
Tian Cui
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