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Acta Physico-Chimica Sinica  2011, Vol. 27 Issue (02): 369-373    DOI: 10.3866/PKU.WHXB20110224
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Effects of Vacancy and Boron Doping on Si Adsorption on Graphene
DAI Xian-Qi1,2, LI Yan-Hui1, ZHAO Jian-Hua1, TANG Ya-Nan1
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
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Abstract  

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.



Key wordsGraphene      Vacancy defect      Boron doping      Adsorption      Si      First-principles     
Received: 19 August 2010      Published: 05 January 2011
MSC2000:  O641  
  O472  
  O474  
Fund:  

The project was supported by the National Natural Science Foundation of China (60476047) and Program for Science and Technology Innovation Talents in Universities of Henan Province, China (2008HASTIT030).

Corresponding Authors: DAI Xian-Qi     E-mail: xqdai@hotmail.com
Cite this article:

DAI Xian-Qi, LI Yan-Hui, ZHAO Jian-Hua, TANG Ya-Nan. Effects of Vacancy and Boron Doping on Si Adsorption on Graphene. Acta Physico-Chimica Sinica, 2011, 27(02): 369-373.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20110224     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2011/V27/I02/369

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