Comparative Study of Substitutional N and Substitutional P in Diamond
Hong-Yu Yu1,2 , Nan Gao1** , Hong-Dong Li1 , Xu-Ri Huang2 , Tian Cui1
1 State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 1300122 Institute of Theoretical Chemistry, Jilin University, Changchun 130012
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.
收稿日期: 2019-06-14
出版日期: 2019-10-21
:
61.72.-y
(Defects and impurities in crystals; microstructure)
71.20.-b
(Electron density of states and band structure of crystalline solids)
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2019, Vol. 36 
