Electronic Properties of Adsorption of Trimesic Acid Monomer on Graphene

26th IUPAP Conference on Computational Physics

物理学;计算机科学

Shayeganfar, Farzaneh^1

Engineering Physics Department, Regroupement Québécois sur les Matériaux de Pointe (RQMP), Polytechnique Montréal, Montréal

QC

H3C 3A7, Canada^1

关键词: Ab initio computations;    Adsorption energies;    Adsorption site;    Electronic device;    Gap opening;    Simulation images;    Trimesic acid;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/640/1/012028/pdf
DOI  :  10.1088/1742-6596/640/1/012028

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

A large scale approach based on scanning tunneling microscopy STM simulation images and ab initio computation is used to report the adsorbed trimesic acids (TMA) monomer and monolayer behaviors on graphene. Our results unravel the interplay between the adsorption energy and band gap opening for different adsorption sites of TMA/graphene. It has been revealed that regarding to stability of different adsorption site and interaction with π electron containing surfaces (graphene), the high adsorption energy can induce maximum band gap in the system and open up possible uses of graphene in electronic device applications. A vital role on carboxyl functional groups is related to duality behaviors of combined acceptor and donor character with regard to hydrogen bonds which provides stable intermolecular self-assembly1and monolayers (for detailed explanation and analysis see reference [1]).