Small transition metal cluster adsorbed on graphene and graphene nanoribbons: A density functional based tight binding molecular dynamics study

College

Gokongwei College of Engineering

Department/Unit

Chemical Engineering

Document Type

Article

Source Title

Organic Electronics

Volume

63

First Page

355

Last Page

361

Publication Date

12-1-2018

Abstract

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. © 2018 Elsevier B.V.

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Digitial Object Identifier (DOI)

10.1016/j.orgel.2018.09.031

Disciplines

Chemical Engineering

Keywords

Transition metals; Graphene; Enthalpy; Binding energy; Density functionals

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