N、Al、P替位掺杂对Si在石墨烯上吸附的影响 Effect of Si Adsorption on Graphene Doped withN, Al and P

Abstract

采用基于密度泛函理论的第一性原理计算了N、Al和P掺杂对Si在石墨烯上吸附的影响。结果表明：N掺杂石墨烯为n型掺杂，提高了石墨烯体系的导电性；N、P原子掺杂比Al掺杂石墨烯容易；杂质类型对Si在石墨烯上的吸附位置有显著的影响；Al、P掺杂增强了Si在石墨烯上的吸附, N掺杂对Si在石墨烯上吸附的影响很小；Si吸附在N-graphene、P-graphene体系具有磁性，Si吸附Al-graphene体系磁矩为零，不显示磁性。First-principles calculations based on density functional theory were carried out to study the effects of nitrogen, aluminum and phosphorus doping on Si adsorption on grapheme. We found that N doping is the n-type doping of grapheme and increases the conductivity of the grapheme system. Both N and P doping graphene system are relatively stable while Al doping graphene system is not. The effect is stronger for Si adsorption position on graphene for different types of impurity. Al and P atom enhance the Si adsorption on graphene, the effect of N doping is far less than the other two dopant do. No magnetic moment was observed in Si adsorbed on Al doping graphene while net magnetism was brought in Si adsorbed on N and P doping graphene.