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.
关键词:
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ZGNR
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缺陷构型
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输运性质
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改性
Abstract:
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.
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