Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (02): 369-373.doi: 10.3866/PKU.WHXB20110224

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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. 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:2010-08-19 Revised:2010-11-05 Published:2011-01-25
  • Contact: DAI Xian-Qi E-mail:xqdai@hotmail.com
  • Supported by:

    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).

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 words: Graphene, Vacancy defect, Boron doping, Adsorption, Si, First-principles

MSC2000: 

  • O641