Site discrimination and size effect of B-doping in Si nanocrystals by second-neighbor atom consideration

The site discrimination and the size effect on the formation energy Ef of the B atoms in B-doped Si nanocrystals (SiNCs) were studied by introducing a new parameter, the adjusted coordination number (ACN), which includes second-nearest neighbor atoms. A series of Ef values were obtained by using the...

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Bibliographic Details
Published in:Journal of applied physics 2019-09, Vol.126 (12)
Main Authors: Li, H., Du, H. N., He, X. W., Shen, Y. Y., Wang, Y. C., Zhang, H. X.
Format: Article
Language:English
Subjects:
Applied physics
Atomic properties
Coordination numbers
Discrimination
Doping
First principles
Free energy
Heat of formation
Nanocrystals
Size effects
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Summary:The site discrimination and the size effect on the formation energy Ef of the B atoms in B-doped Si nanocrystals (SiNCs) were studied by introducing a new parameter, the adjusted coordination number (ACN), which includes second-nearest neighbor atoms. A series of Ef values were obtained by using the first-principle calculation. It was found that the B-doping sites in the SiNCs can be well discriminated by ACN, and the change trends of Ef with either size or site become clear if one uses ACN as a describer. When the site is given, Ef has a decreasing trend when the size increases. However, when considering the sites with the same coordination number in a given Si nanocrystal, their Ef values increase with increasing ACN. Moreover, it was observed that sites with ACN = 3.375 are the usually preferred B-doping sites in these SiNCs when they exist.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.5110659