六边形BN片掺杂的ZGNR的磁电子学特性  

Magneto-electronic Properties of Zigzag Graphene Nanoribbons Doped with Hexagonal BN Segment

作　　者：张华林[1] 艾相旭 唐贵平[1] 刘娟[1] 

机构地区：[1]长沙理工大学,长沙410114

出　　处：《固体电子学研究与进展》2018年第1期12-17,31,共7页Research & Progress of SSE

基　　金：湖南省教育厅科研项目(16C0029);长沙理工大学近地空间电磁环境监测与建模湖南省普通高校重点实验室开放基金资助项目(20170106)

摘　　要：利用基于密度泛函理论的第一性原理,研究了六边形BN片掺杂的锯齿型石墨烯纳米带(ZGNR)的磁电子学特性。研究表明,当处于无磁(NM)态时,随着掺杂浓度的增大,可以实现金属-准金属的相变。当处于铁磁(FM)态时,随着掺杂浓度的增大,可以实现自旋金属-自旋半导体的相变,且为双极化自旋半导体。当处于反铁磁(AFM)态时,不同浓度掺杂的ZGNR都是自旋半导体,随着掺杂浓度的增大,下旋带隙逐渐减小,而上旋带隙是先减小后增大。在不同浓度掺杂情况下,AFM态都是基态。随着掺杂浓度的增大,结合能逐渐增大,故掺杂浓度最小的ZGNR最稳定。该研究对于发展基于石墨烯的纳米电子器件很有意义。In this paper, magneto-electronic properties of zigzag graphene nanoribbons（ZGNRs）doped with hexagonal BN segments were studied by using first-principles method based on density functional theory.It is shown that,in the nonmagnetic（NM）state,with the increase of doping concentration,the ZGNRs generate a phase transition from a metal to a quasi-metal.In the ferromagnetic（FM）state,with the increase of doping concentration,the ZGNRs have a phase transition from a spin metal to a spin semiconductor,and it is a dual polarization spin semiconductor.In the antiferromagnetic（AFM）state,ZGNRs with different doping concentration are all semiconductors,and with the increase of doping concentration,the gaps of spin-down bands are decreased,while the gaps of spin-up bands are decreased first and then increased.The ground states of all ZGNRs are in AFM state.The binding energies of doped ZGNRs are negative and rise gradually with the increase of doping concentration,thus the ZGNRs with the lower doping concentration is more stable.These obtained results are of significance for the development of graphene-based nano-electronic device.

关 键 词：石墨烯纳米带 BN掺杂 自旋极化 

分 类 号：O469[理学—凝聚态物理]