• 文献标题:   Small transition metal cluster adsorbed on graphene and graphene nanoribbons: A density functional based tight binding molecular dynamics study
  • 文献类型:   Article
  • 作  者:   MANANGHAYA MR, SANTOS GN, YU D
  • 作者关键词:   binding enthalpy, density functional theory tight binding, graphene nanoribbon, transition metal
  • 出版物名称:   ORGANIC ELECTRONICS
  • ISSN:   1566-1199 EI 1878-5530
  • 通讯作者地址:   Ateneo Manila Univ
  • 被引频次:   0
  • DOI:   10.1016/j.orgel.2018.09.031
  • 出版年:   2018

▎ 摘  要

The systemic study of the electronic properties of different transition metals (TMs-Sc, Ti, Fe, Co, Ni, Zn, Ag and Au) adsorbed in the surface of graphene was done with the aid of self-consistent charge density functional based tight binding method. Results show that the Silver metal adsorbed in the surface of graphene can open its gapless bandstructure. In addition, a single-gated field effect transistor based on Ag-adsorbed on zigzag graphene nanoribbon (zGNR) can act as a potential semiconductor for modern electronic applications. An important feature is that the Ag does not break the structure of zGNR on adsorption. Further, the resulting Ag/zGNR energy band gap is inversely proportional on the dimer lines across its width as predicted by tight-binding calculations.