• 文献标题:   Electronic transport induced by edge modification of graphene electrodes in single molecular device
  • 文献类型:   Article
  • 作  者:   YANG JJ, HAN XX, BIAN BA
  • 作者关键词:   molecular switching, electronic transport, edge modification
  • 出版物名称:   THEORETICAL CHEMISTRY ACCOUNTS
  • ISSN:   1432-881X EI 1432-2234
  • 通讯作者地址:   Jiangnan Univ
  • 被引频次:   1
  • DOI:   10.1007/s00214-018-2382-1
  • 出版年:   2018

▎ 摘  要

The aim was to study the electronic transport of molecular devices constructed by salicylidene aniline molecule and graphene electrodes using the density functional theory and non-equilibrium Green's function. The calculated results demonstrate a switching behavior in two photoisomerizations. In addition, the modification of -OH on the edge of graphene nanoribbons induces the variety of the frontier molecular orbitals and the increase of current, but the decrease of switching ratio. The modification of F on the edge of graphene nanoribbons improves the switching ratio. We explain the negative differential resistance effect found in the device by transmission spectra and the evolution of local density of states at the bias. The results indicate that different modifications on the edge of graphene nanoribbons influence the electronic transport. This method can improve the application of the device in future molecular circuits.