First Principle Study on the Rectification of Molecular Junctions Based on the Thiol-ended Oligosilane  

作　　者：ZHANG Rong-Fang YANG E LI Yi LIN Li-Xiang LING Qi-Dana 

机构地区：[1]College of Materials Science & Engineering, Fujian Normal University [2]College of Chemistry, Fuzhou University

出　　处：《Chinese Journal of Structural Chemistry》2015年第6期813-821,共9页结构化学（英文）

基　　金：supported by National Natural Science Foundation of China(21401023 and 21203027);Cultivating Fund for Excellent Young Scholar of Fujian Normal University(FJSDJK2012063);Program for Innovative Research Team in Science and Technology in Fujian Province University(IRTSTFJ)

摘　　要：The electron transport properties of various molecular junctions based on the thiol-ended oligosilane are investigated through density functional theory combined with non-equilibrium Green＇s function formalism. Our calculations show that oligosilanes doped by the phenyl and -C10H6 groups demonstrate better rectifying effect and their rectification ratios are up to 15.41 and 65.13 for their molecular junctions. The current-voltage （I-V） curves of all the Au/ modified oligosilane/Au systems in this work are illustrated by frontier molecular orbitals, transmission spectra and density of states under zero bias. And their rectifying behaviors are analyzed through transmission spectra.The electron transport properties of various molecular junctions based on the thiol-ended oligosilane are investigated through density functional theory combined with non-equilibrium Green＇s function formalism. Our calculations show that oligosilanes doped by the phenyl and -C10H6 groups demonstrate better rectifying effect and their rectification ratios are up to 15.41 and 65.13 for their molecular junctions. The current-voltage （I-V） curves of all the Au/ modified oligosilane/Au systems in this work are illustrated by frontier molecular orbitals, transmission spectra and density of states under zero bias. And their rectifying behaviors are analyzed through transmission spectra.

关 键 词：first principle thiol-ended oligosilane RECTIFICATION 

分 类 号：O634.41[理学—高分子化学]