物理化学学报 >> 2011, Vol. 27 >> Issue (02): 369-373.doi: 10.3866/PKU.WHXB20110224

理论与计算化学 上一篇    下一篇

空位和B掺杂对Si在石墨烯上吸附的影响

戴宪起1,2, 李艳慧1, 赵建华1, 唐亚楠1   

  1. 1. 河南师范大学物理与信息工程学院, 河南 新乡 453007;
    2. 河南省光伏材料重点实验室, 河南 新乡 453007
  • 收稿日期:2010-08-19 修回日期:2010-11-05 发布日期:2011-01-25
  • 通讯作者: 戴宪起 E-mail:xqdai@hotmail.com
  • 基金资助:

    国家自然科学基金(60476047)和河南省高校科技创新人才支持计划(2008HASTIT030)资助项目

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).

摘要:

利用基于密度泛函理论的第一性原理计算了空位和B替位掺杂对Si在石墨烯上吸附的影响. 结果表明: 对完整的石墨烯结构, Si吸附在桥位最稳定, Si吸附改变了石墨烯中C原子的自旋性质; 空位和B替位掺杂均加强了Si在缺陷处的吸附, 空位对Si在石墨烯上吸附的影响相对较大; B掺杂改变了Si的稳定吸附位置(由桥位移到顶位); Si在空位和B掺杂石墨烯上吸附, 体系不具有磁性; B掺杂提高了石墨烯体系的导电性能; 单空位缺陷不易形成, 结构不稳定, B掺杂结构相对较稳定.

关键词: 石墨烯, 空位缺陷, B掺杂, 吸附, Si, 第一性原理

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