title: Formation of graphene grain boundaries on Cu(100) surface and a route towards their elimination in chemical vapor deposition growth.
abstract: Grain boundaries (GBs) in graphene prepared by chemical vapor deposition (CVD) greatly degrade the electrical and mechanical properties of graphene and thus hinder the applications of graphene in electronic devices. The seamless stitching of graphene flakes can avoid GBs, wherein the identical orientation of graphene domain is required. In this letter, the graphene orientation on one of the most used catalyst surface - Cu(100) surface, is explored by density functional theory (DFT) calculations. Our calculation demonstrates that a zigzag edged hexagonal graphene domain on a Cu(100) surface has two equivalent energetically preferred orientations, which are 30 degree away from each other. Therefore, the fusion of graphene domains on Cu(100) surface during CVD growth will inevitably lead to densely distributed GBs in the synthesized graphene. Aiming to solve this problem, a simple route, that applies external strain to break the symmetry of the Cu(100) surface, was proposed and proved efficient.
authors.affiliation: 1] Department of Physics, East China Normal University, Shanghai, China [2] Key laboratory of Computational Physical Sciences (Fudan University), Ministry of Education, Shanghai, China.
authors.forename: Qinghong
authors.initials: Q
authors.lastname: Yuan
authors.affiliation: Department of Physics, East China Normal University, Shanghai, China.
authors.forename: Guangyao
authors.initials: G
authors.lastname: Song
authors.affiliation: Department of Physics, East China Normal University, Shanghai, China.
authors.forename: Deyan
authors.initials: D
authors.lastname: Sun
authors.affiliation: Institute of Textiles and Clothing, Hong Kong Polytechnic University, Kowloon, Hong Kong, Peoples Republic of China.
authors.forename: Feng
authors.initials: F
authors.lastname: Ding