The First Principle Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified Phenyl Benzothiophene Derivative  

作　　者：Fuzhou 350007 China） 陈智鹏;张亚媚;郭振刚;林丽香;杨娥;凌启淡

机构地区：[1]College of Chemistry and Materials Science, Fujian Normal University [2]College of Electronics and Information Science, Fujian Jiangxia University [3]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences

出　　处：《Chinese Journal of Structural Chemistry》2018年第7期1037-1044,共8页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(21401023)

摘　　要：Using density functional theory（DFT） combined with nonequilibrium Green＇s function investigates the electron-transport properties of several molecular junctions based on the PBTDT-CH=NH molecule, which is modified by one to four alkyl groups forming PBTDT-（CH2）nCH=NH. The electronic structures of the isolated molecules（thiol-ended PBTDT-（CH2）nCH=N） have been investigated before the electron-transport calculations are performed. The asymmetric current-voltage characteristics have been obtained for the molecular junctions. Rectifying performance of Au/S-PBTDT-CH=N-S/Au molecular junction can be regulated by introducing alkyl chain. The N3 molecular junction exhibits the best rectifying effect. Its maximum rectifying ratio is 878, which is 80 times more than that of the molecular junction based on the original N molecular junction. The current-voltage（I-V） curves of all the sandwich systems in this work are illustrated by transmission spectra and molecular projection density analysis.Using density functional theory（DFT） combined with nonequilibrium Green＇s function investigates the electron-transport properties of several molecular junctions based on the PBTDT-CH=NH molecule, which is modified by one to four alkyl groups forming PBTDT-（CH2）nCH=NH. The electronic structures of the isolated molecules（thiol-ended PBTDT-（CH2）nCH=N） have been investigated before the electron-transport calculations are performed. The asymmetric current-voltage characteristics have been obtained for the molecular junctions. Rectifying performance of Au/S-PBTDT-CH=N-S/Au molecular junction can be regulated by introducing alkyl chain. The N3 molecular junction exhibits the best rectifying effect. Its maximum rectifying ratio is 878, which is 80 times more than that of the molecular junction based on the original N molecular junction. The current-voltage（I-V） curves of all the sandwich systems in this work are illustrated by transmission spectra and molecular projection density analysis.

关 键 词：the first principle phenyl benzothiophene alkyl chain RECTIFICATION 

分 类 号：O6[理学—化学]