Open AccessEffect of the relative orientation of molecules on the electronic transport property of molecular devices
Author(s) -
Caijuan Xia,
Fang Chang-Feng,
Guojie Hu,
Dongmei Li,
Desheng Liu,
Shijie Xie
Publication year - 2007
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.56.4884
Subject(s) - molecule , non equilibrium thermodynamics , materials science , electronic structure , molecular electronics , chemical physics , orientation (vector space) , ab initio , metal , nanotechnology , condensed matter physics , physics , thermodynamics , quantum mechanics , geometry , mathematics , metallurgy
Based on ab initio methods and nonequilibrium Green's function theory, we have investigated the electronic transport properties of single and double 14-dithiolbenzene molecular devices which have different molecular relative orientations on molecule-metal contacts. Numerical results show that different molecular relative orientations have various influences on the electronic structure of molecules and current-voltage characteristics, which obviously affects the electronic transport properties of metal-molecule-metal systems. The equilibrium state of the extend molecule is not the best situation for electronic transportation. The characteristics of electronic transportation can thus be improved by adjusting the molecular relative orientation on molecule-metal contacts.