Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices
Year: 2012
Author: Xiao-Xiao Fu, Zong-Liang Li
Journal of Atomic and Molecular Sciences, Vol. 3 (2012), Iss. 2 : pp. 106–113
Abstract
By using ab initio method and elastic scattering Green’s function theory, the electronic transport properties of symmetric tetraphenyl and non-symmetric diblock dipyrimidinyldiphenyl molecules covalently bonded to two electrodes are investigated. The numerical results show that, the tetraphenyl molecule has better electronic conductivity than the diblock molecule. The latter exhibits pronounced rectification behavior. Those molecular orbitals of the tetraphenyl molecule delocalized into two gold electrodes simultaneously result in better electronic conductivity. However, the non-symmetric structure of the diblock molecule leads to the localization of molecular orbitals, which is a disadvantage to electronic transport.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.040111.042811a
Journal of Atomic and Molecular Sciences, Vol. 3 (2012), Iss. 2 : pp. 106–113
Published online: 2012-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 8
Keywords: tetraphenyl molecule dipyrimidinyldiphenyl molecule elastic scattering Green’s function current-voltage characteristic.