Small Transition Metal Cluster Adsorbed on Graphene and Graphene Nanoribbons: A Density Functional Based Tight Binding Molecular Dynamics Study
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.
Mananghaya, M. R., Santos, G. N., & Yu, D. (2018). Small transition metal cluster adsorbed on graphene and graphene nanoribbons: A density functional based tight binding molecular dynamics study. Organic Electronics, 63, 355–361. https://doi.org/10.1016/j.orgel.2018.09.031