Open AccessRegulating effect of a bonding bridge on rectifying performance in molecular rectifiers
Author(s) -
Jinbo Pan,
Zhenhua Zhang,
Ming Qiu,
Guo Chao
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.037302
Subject(s) - materials science , molecular orbital , molecule , molecular electronics , bridge (graph theory) , delocalized electron , chemical physics , rectifier (neural networks) , density functional theory , ring (chemistry) , computer science , computational chemistry , physics , chemistry , quantum mechanics , stochastic neural network , machine learning , recurrent neural network , artificial neural network , medicine , organic chemistry
Using the density-functional theory and the non-equilibrium Greens function method, we investigated the electronic transport properties and rectifying performance of three different molecular devices based on different molecular configurations of the same molecule species. The results show that rotation of a mid-benzene ring (bonding bridge—πbridge) can change the delocalization of a molecular orbital and thus change their transport property and rectifying performance. This finding suggests that the variation of the bonding bridge orientation can control the rectifying performance of a molecular device effectively. It is of significance for designing a novel molecular rectifier.