Influence of external voltage on electronic transport properties of molecular junctions: the nonlinear transport behaviour
Li Zong-Liang (李宗良)a, Wang Chuan-Kui (王传奎)a, Luo Yi (罗毅)b, Xue Qi-Kun (薛其坤)c
a College of Physics and Electronics, Shandong Normal University, Jinan 250014, China; b Laboratory of Theoretical Chemistry, Royal Institute of Technology, SCFAB S-10691 Stockholm, Sweden; c State Key Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Science, Beijing 100080, China
Abstract The influence of external voltage on the charge transport properties of benzene-1,4-dithiolate molecular junction has been investigated. Variations of the geometric and electronic structures for the molecule caused by the applied voltage are calculated at ab initio level. Based on the numerical results, we find that the energy shift and expansion coefficients in the end-site of the molecule for the frontier molecular orbitals show nearly linear dependence on voltage in the interesting voltage interval. The charge transport properties of the molecular junction are then studied by employing the elastic scattering Green’s function method. It is shown that the voltage has an obvious effect on the I-V characteristic of the molecular junction, particularly the shape of the conductance curves. The I-V curves are consistent with the experimental measurement quite well.
Received: 25 November 2004
Revised: 21 January 2005
Accepted manuscript online:
Li Zong-Liang (李宗良), Wang Chuan-Kui (王传奎), Luo Yi (罗毅), Xue Qi-Kun (薛其坤) Influence of external voltage on electronic transport properties of molecular junctions: the nonlinear transport behaviour 2005 Chinese Physics 14 1036
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
