期刊
JOURNAL OF MOLECULAR MODELING
卷 23, 期 11, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-017-3484-8
关键词
Silicon nanowires; Density functional theory; Molecular doping; Halogens
类别
资金
- IPN-SIP [2016-1770, 2016-1771]
- UNAM-DGAPA-PAPIIT [IN107717]
- Catedra Marcos Moshinsky
- PIIF-UNAM [03]
- CONACYT
- BEIFI-Instituto Politecnico Nacional
- [IPN-SIP-2017-0885]
In this work, we address the effects of molecular doping on the electronic properties of fluorinated and chlorinated silicon nanowires (SiNWs), in comparison with those corresponding to hydrogen-passivated SiNWs. Adsorption of n-type dopant molecules on hydrogenated and halogenated SiNWs and their chemisorption energies, formation energies, and electronic band gap are studied by using density functional theory calculations. The results show that there are considerable charge transfers and strong covalent interactions between the dopant molecules and the SiNWs. Moreover, the results show that the energy band gap of SiNWs changes due to chemical surface doping and it can be further tuned by surface passivation. We conclude that a molecular based exsitu doping, where molecules are adsorbed on the surface of the SiNW, can be an alternative path to conventional doping.
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