锯齿型石墨烯带缺陷改性方法研究  

Modification of zigzag graphene nanoribbons by patterning vacancies

作　　者：张嵛[1,2] 刘连庆[1] 焦念东[1] 席宁 王越超[1] 董再励[1] 

机构地区：[1]中国科学院沈阳自动化研究所,机器人学国家重点实验室,沈阳110016 [2]中国科学院研究生院,北京100049 [3]Department of Electrical and Computer Engineering,Michigan State University

出　　处：《物理学报》2012年第13期368-373,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:60904095;51050110445;61175103);国家高技术研究发展计划(2009AA03Z316);中国科学院;国家外国专家局创新团队国际合作伙伴计划资助的课题~~

摘　　要：采用基于密度泛函理论的非平衡格林函数,对具有不同缺陷构型的锯齿型石墨烯带((zigzag graphene nanoribbon,ZGNR)的输运性质进行了理论计算与模拟.研究表明,相同数目、不同构型缺陷结构对ZGNR的导电特性将产生不同的影响.如A-B构型双空缺对ZGNR电导的影响最为显著,而A-A构型双空缺对其电导的影响最小.更为重要的是,当引入碳环构型缺陷时,ZGNR将被改性,即由原本的金属性质转变为半导体性质,为缺陷调控石墨烯导电特性提供了理论依据.The transport properties of zigzag graphene nanoribbons （ZGNRs） with different patterns of vacancies are investigated by using the density functional theory and nonequilibrium Green＇s function （NEGF） formalism. It is found that the transport properties vary with lattice type vacancy. For two vacancies, A-B type vacancies have the most significant influence on the conductance of ZGNRs, while A-A type vacancies have the most slightly influence on the conductance. More importantly, the pattern of vacancies has enormous influence on electron transport around the Femi energy. As hexagon carbons are removed, the ZGNRs will be modified, changing from metallic to semiconducting. This lays the theoretical foundation for tuning the electron properties of ZGNRs by patterning vacancies.

关 键 词：ZGNR 缺陷构型 输运性质 改性 

分 类 号：O483[理学—固体物理]