掺杂菱形BN片的石墨烯纳米带的电子特性

doi:10.19596/j.cnki.1001-246x.7803

计算物理 ›› 2019, Vol. 36 ›› Issue (1): 99-105.DOI: 10.19596/j.cnki.1001-246x.7803

掺杂菱形BN片的石墨烯纳米带的电子特性

马瑞, 张华林

长沙理工大学物理与电子科学学院, 湖南长沙 410114

收稿日期:2017-12-04 修回日期:2018-02-01 出版日期:2019-01-25 发布日期:2019-01-25
通讯作者: 张华林(1975-),男,湖南郴州人,博士,主要研究二维材料电子性质,E-mail:zhanghualin0703@126.com
作者简介:马瑞(1995-),女,陕西绥德人,本科生,主要研究二维材料电子性质,E-mail:609232486@qq.com
基金资助:
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（20170106）及湖南省重点学科建设项目资助课题

Electronic Properties of Graphene Nanoribbons Doped with Rhombus Boron Nitride Segment

MA Rui, ZHANG Hualin

School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China

Received:2017-12-04 Revised:2018-02-01 Online:2019-01-25 Published:2019-01-25

摘要/Abstract

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.

关键词: 石墨烯纳米带, 菱形BN片, 掺杂

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.

Key words: graphene nanoribbons, rhombus boron nitride segment, doping

中图分类号:

O469

马瑞, 张华林. 掺杂菱形BN片的石墨烯纳米带的电子特性[J]. 计算物理, 2019, 36(1): 99-105.

MA Rui, ZHANG Hualin. Electronic Properties of Graphene Nanoribbons Doped with Rhombus Boron Nitride Segment[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(1): 99-105.

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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

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