Citation: DAI Xian-Qi, LI Yan-Hui, ZHAO Jian-Hua, TANG Ya-Nan. Effects of Vacancy and Boron Doping on Si Adsorption on Graphene[J]. Acta Physico-Chimica Sinica, ;2011, 27(02): 369-373. doi: 10.3866/PKU.WHXB20110224 shu

Effects of Vacancy and Boron Doping on Si Adsorption on Graphene

1.
1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, Henan Province, P. R. China;
2. Henan Key Laboratory of Photovoltaic Materials, Xinxiang 453007, Henan Province, P. R. China

Received Date: 19 August 2010
Available Online: 5 January 2011
Fund Project: 国家自然科学基金(60476047) (60476047)河南省高校科技创新人才支持计划(2008HASTIT030)资助项目 (2008HASTIT030)

First-principles calculations based on density functional theory were carried out to study the effects of monovacancy and boron doping on Si adsorption on graphene. We found that Si single atom, sitting above the bridge site of defect-free graphene, was the most stable configuration. The spin properties of the C atoms change after Si adsorption. In our calculations, monovacancy and substituting with B atoms enhanced Si adsorption on graphene and monovacancy was more effective than the B dopant. No magnetic moment was observed for the Si adsorbed on these two systems. B doping induces a stable Si adsorption position from the bridge site to the top site and increases the conductivity of the graphene system. By comparison, B doping in the graphene system is relatively stable while the monovacancy system is not.
- Graphene,
- Vacancy defect,
- Boron doping,
- Adsorption,
- Si,
- First-principles
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