DFT Study of Self Assembled Monolayer of Thiol Molecules on the Surface of Gold and Graphene

Abstract

Graphene being a unique two dimensional material has remained a material of great attention ever since it’s isolated and characterized back in 2004. Despite an excellent carrier mobility and thermal conductivity, the zero band gap of graphene needs to be opened to make is useful in real life applications. For this sake self-assembled monolayer provide a very wide range of molecular modification options. In particular the well-known gold and thiol system provides has resilient functionalization options. The idea to combine the strong covalently bonded gold and thiols system combined with the non-covalent interaction with graphene, in order to retain the characteristic properties of graphene. Graphene stacked over the nitro-functionalized thiols-Au (111) present p-type doping effect being induced in the system. Leading to a promising electronic device application in the field of graphene field effect transistor.