Bi,Se和Te吸附n/p型石墨烯电子结构研究

本文采用基于密度泛函理论的第一性原理方法研究了Bi,Se,Te在缺陷(单空位,B掺杂和N掺杂)石墨烯上的吸附结构及电子和磁性质.研究表明:在能量稳定的Bi(Se)/石墨烯吸附体系中,Bi吸附诱导产生磁性;在空位缺陷石墨烯上的吸附会改变费米能级处态密度分布,影响体系的导电性质;在B(N)掺杂吸附体系中,B比N对吸附原子的影响大;除Se在B掺杂石墨烯上吸附外,Bi,Se,Te在其它n/p型掺杂吸附体系中均显示磁性.缺陷增强了Bi,Se,Te与石墨烯之间的相互作用,对吸附体系的电子结构和电荷分布有较大的影响.

The Electronic Properties of Bi,Se and Te Adsorption on N(P)-Type Graphene

The configurations,electronic and magnetic properties of Bi,Se and Te adsorbtion on defects graphene(a single vacancy,B-doping,and N-doping)were investigated with first-principles calculations based on density functional theory.The calculations show that in the most stable configuration of Bi(Se)-graphene,the magnetic moment was observed only for the Bi adsorbed on pristine graphene.It is found that the adsorptions on monovacancy defects graphene significantly affect the density of states at the Fermi level,which will influence the conductivity of systems.Compared with the N-doping system,Bdoping was more effective.Except for the Se adsorbed on B-doping grapheme,all of Bi,Se or Te adsorbed on the n/p-type doped graphene have magnetic moment.The defects enhance the interaction between Bi,Se,Te and graphene,and have significant effect on the electronic structures and charge distributions of these adsorption systems.