标题:
悬挂键对石墨烯纳米带电子结构的影响The Effect of Dangling Bonds on Electronic Structure for Graphene Nanoribbons
作者:
朱萧宵, 朱瑞涛, 史友进, 徐宁
关键字:
紧束缚理论, 石墨烯, 电子结构Tight Binding Theory, Graphene, Electronic Structure
期刊名称:
《Applied Physics》, Vol.5 No.6, 2015-06-30
摘要:
通过原子轨道线性组合方法研究悬挂键对石墨烯纳米带的电子结构的影响规律。当悬挂键能量超过7 eV时，边缘态被有效地消除，与第一性原理方法所得结果一致。对于完美的半导体石墨烯纳米带，由于未配对电子的存在，费米能附近出现悬挂键态和相应的电导峰。计算结果对石墨烯纳米带电子器件的设计和性能改善有指导意义。The effect of dangling bonds on electronic structure and thermoelectric properties for graphene nanoribbons (GNRs) have been studied by using the empirical linear combination of atomic orbitals (LCAO) scheme. When the dangling bond energy is larger than 7 eV, the edge states are efficiently eliminated, which is consistent well with the results obtained from ab initio calculation. For pristine semiconductor GNRs, the states of dangling bonds and the corresponding conductance peaks are observed around the Fermi energy owing to unpaired electrons. These results play an important role in designing the electronic device.