掺杂菱形BN片的石墨烯纳米带的电子特性

Electronic Properties of Graphene Nanoribbons Doped with Rhombus Boron Nitride Segment

  • 摘要: 采用基于密度泛函理论的第一性原理方法,系统研究掺杂菱形BN片的石墨烯纳米带的电子特性.掺杂使扶手椅型石墨烯纳米带(AGNRs)的带隙增大,不同位置掺杂AGNRs的带隙大小略有差异.在无磁性态,无论是否掺杂,锯齿型石墨烯纳米带(ZGNRs)都为金属.在铁磁态,掺杂使ZGNRs由金属转变为半导体.而处于反铁磁态时,无论是否掺杂,ZGNRs都为半导体,掺杂使其带隙发生改变.掺杂的AGNRs和ZGNRs的结构稳定,掺杂ZGNRs的基态为反铁磁态.掺杂菱形BN片可以有效调控GNRs的电子特性.

     

    Abstract: Electronic properties of graphene nanoribbons (GNRs) doped with rhombus boron nitride segments are investigated by using first-principles method based on density functional theory. It is shown that band gaps of AGNRs increase owing to doping, and band gaps of AGNRs vary slightly as doped at different positions. In nonmagnetic states, ZGNRs are metal whether or not it is doped. In ferromagnetic states, ZGNRs change from metal to semiconductor due to doping. In antiferromagnetic states, ZGNRs are semiconductor whether or not it is doped, but band gaps are changed owing to doping. Structures of doped AGNRs and ZGNRs are stable, and ground state of doped ZGNRs is antiferromagnetic. It suggests that rhombus boron nitride segments doping controls effectively properties of GNRs, which is positive on future graphene nanoelectronic devices.

     

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