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Improving the charge transfer performance of Si nanomaterial through C surface modification: A first-principles study.
- Source :
-
Current Applied Physics . Jul2019, Vol. 19 Issue 7, p817-821. 5p. - Publication Year :
- 2019
-
Abstract
- Models of oxidized Si (111) surface under different C coverage were established to study the charge transfer ability of Si nanomaterial from strategy of C surface modification using first-principles calculation. The calculated formation energies show that structures of C surface-modified oxidized Si (111) surface are stable. The electronic properties present that the interaction between C and Si atoms is mainly contributed by the hybridization of C-2p and Si-3p states. And the interaction between C and Si atoms increases firstly and then decreases with the increasing C coverage rate. The transfer charge between C and Si reaches a maximum when C coverage rate is 0.5. We speculate that the conductivity of experimentally prepared Si nanomaterial does not monotonously enhance with the increasing C concentration, which would reach a maximum at a certain C concentration, and then decreases. • A strategy of C surface modification to improve the charge transfer performance of Si nanomaterial is proposed. • The conductivity of Si nanomaterial does not monotonously enhance with the increasing C concentration, which would reach a maximum at a certain C concentration, and then decreases. • The optimal C coverage for improving the conductivity of Si nanomaterial is determined to guide the experiment. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 15671739
- Volume :
- 19
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Current Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 136419720
- Full Text :
- https://doi.org/10.1016/j.cap.2019.04.012