摘要
利用基于G reen Function的Tight-b ind ing方法,对由三个苯分子环耦合成的输入与输出电极不对称纳米分子带进行了理论研究。通过数值计算,得出了入射电子通过分子带传输到不对称端点的电子传输谱。利用F isher-Lee关系式和量子流密度理论,在传输峰值的六个能量点E=±0.45 eV、E=±1.06 eV和E=±1.46 eV处,分别计算了分子带内的电子流分布,并且给出了分子带内电子流分布的模拟结果。对电子通过分子带的传输特性和键电子流生成的物理原因给出了合理的解释。
A three-terminal asymmetry molecular tap model that consists of three-benzene ring is presented. The characteristics of quantum transmission through this nano-molecular tap is investigated theoretically by using Tight-binding approach based on the Green function with only a π orbital electron per carbon atom. Electronic transmission spectrum from the input to the asymmetrical output terminal is obtained. The electronic current distributions inside the molecular tap are calculated and simulated by the current density method and Fisher-Lee formulism at the energy points E =±0.45eV,E =±1.06eV and E =±1.46eV where transmission probabilities appear peaks, and the maximum bond current is also presented.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2006年第5期998-1002,共5页
Journal of Synthetic Crystals
基金
国家重点基础研究发展规划(973计划)项目(No.2003CB716204)
教育部国际合作重点项目(No.20050360563)
江苏省光电信息功能材料重点实验室项目(BM2003202)
关键词
三苯环分子带
电子传输
量子流分布
three benzene molecular tap
electron transport
electron current distribution
