Comparative Study of Substitutional N and Substitutional P in Diamond*
- 1 November 2019
- journal article
- research article
- Published by IOP Publishing in Chinese Physics Letters
- Vol. 36 (11)
- https://doi.org/10.1088/0256-307x/36/11/116101
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.Keywords
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