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K点取值对不同维度分子器件电荷输运性质的影响

发表时间:2012-08-15  浏览量:1454  下载量:594
全部作者: 房常峰,冀国敏,徐玉庆,刘德胜
作者单位: 山东大学物理学院,山东大学晶体材料国家重点实验室;济宁学院物理与信息工程系
摘 要: 利用第一性原理计算方法和非平衡格林函数理论,研究K取值分别为(1×1),(2×2),(4×4)时3种不同维度分子器件的电荷输运特性。计算结果表明:对一维电极一维分子,K取值为(1×1)即可准确得到体系的电荷输运性质;而对于三维电极+一维分子和三维电极+二维分子体系,K取值需要相应增大,使用(2×2)大小即可准确反映体系的电荷输运性质。
关 键 词: 凝聚态物理;分子器件;电荷输运;非平衡格林函数
Title: Effect of K sampling on the electronic transport properties of molecular devices with different dimension
Author: FANG Changfeng, JI Guomin, XU Yuqing, LIU Desheng
Organization: School of Physics, State Key Laboratory of Crystal Materials, Shandong University; Department of Physics and Information Engineering, Jining University
Abstract: By using first-principles method combined with non-equilibrium Green’s function theory, the effect of K sampling on the electronic transport properties of molecular devices with different dimension has been investigated. It shows that the (1×1) K sampling can reflect the electronic transport properties for one dimensional system. While for three dimensional electrodes+one dimensional molecule and three dimensional electrodes+two dimensional molecule, (2×2) K sampling is accurate enough to obtain the electronic transport properties of the system.
Key words: condensed matter physics; molecular device; electronic transport; non-equilibrium Green’s function
发表期数: 2012年8月第15期
引用格式: 房常峰,冀国敏,徐玉庆,等. K点取值对不同维度分子器件电荷输运性质的影响[J]. 中国科技论文在线精品论文,2012,5(15):1427-1431.
 
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