• 文献标题:   Electronic transport properties of silicon chains sandwiched between graphene electrodes: first-principles study
  • 文献类型:   Article
  • 作  者:   LI M, HAO YJ, LONG XJ, ZHU J
  • 作者关键词:   conductance oscillation, density functional theory, nonequilibrium green s function, silicon atomic chain
  • 出版物名称:   PHILOSOPHICAL MAGAZINE
  • ISSN:   1478-6435 EI 1478-6443
  • 通讯作者地址:   Sichuan Univ
  • 被引频次:   1
  • DOI:   10.1080/14786435.2019.1605214
  • 出版年:   2019

▎ 摘  要

The effects of orientation and silicon chain length on the electronic transport properties for linear silicon chains sandwiched between two graphene electrodes are investigated by using non-equilibrium Green's functions combined with density functional theory. Our results demonstrate that the conductance of single silicon chains can hardly be affected by its orientation, as there is negligible difference between the conductance of tilted and un-tilted chains, and the conductance is impacted greatly by the length of chains, i.e. the transmission coefficient is doubled for double chains. The equilibrium conductance of single silicon chains shows even-odd oscillating behavior, and its tendency decreases with the increase of the chain length. The non-equilibrium electronic transport properties for all types of chains are also calculated, and all current-voltage curves of silicon chains show a linear character. The frontier molecular orbitals, the total and projected density of states are used to analyse the electronic transport properties for all types of chains.