物理化学学报2012，Vol.28Issue(7)：1701-1706,6.DOI:10.3866/PKU.WHXB201204172
正三角锯齿型石墨烯的电子输运特性
Electronic Transport Properties for a Zigzag-Edged Triangular Graphene
摘要
Abstract
Based on the density functional theory and the non-equilibrium Green's function method, the electronic transport properties of zigzag-edged triangular graphene were studied systematically. The results revealed that the current-voltage (I-V) characteristics and rectifying effects were closely related to the geometric size and the type of atoms terminated at the edges of triangular graphene. In the case of H-and S-terminated edges, a small triangular graphene had a large current but with a small rectifying ratio. Although the current increased, the rectifying behavior was lowered when H atoms at the edges of the structure were replaced by O atoms. Deeper analysis demonstrated that such a rectification was caused by the asymmetry in the spatial distribution of the frontier orbitals and an asymmetric movement on the molecular-level in triangular graphene under positive and negative biases. It is of great significance that our investigations develop a thorough understanding of the basic physical properties of a triangular graphene.关键词
正三角石墨烯/整流效应/电子输运特性/密度泛函理论/非平衡格林函数方法Key words
Triangular graphene/ Rectifying effect/ Electronic transport property/ Density functional theory/ Non-equilibrium Green's function method分类
化学化工引用本文复制引用
张俊俊,张振华,郭超,李杰,邓小清..正三角锯齿型石墨烯的电子输运特性[J].物理化学学报,2012,28(7):1701-1706,6.基金项目
国家自然科学基金(61071015,61101009).湖南省研究生科研创新项目(CX2011B367)及湖南省重点学科建设项目资助 （61071015,61101009）
