title: Atomistic understanding of the lateral growth of graphene from the edge of an h-BN domain: towards a sharp in-plane junction.
abstract: The in-plane combination of graphene (G) and hexagonal-boron nitride (h-BN) leads to lateral h-BN/G heterostructures, which are promising candidates for novel two-dimensional electronics. The quality of the interface between G and h-BN domains is crucial for the device performance. By comprehensive first-principles calculations, we explore the heteroepitaxial growth of graphene along the edge of an h-BN domain on a Cu(111) surface and compare it with that on a Cu(111) terrace. We find that the graphene nucleation site strongly depends on the chemical potential of carbon and predeposited h-BN coverage. Under the suitable carbon concentration and coverage of h-BN, graphene mainly grows along the h-BN edge, leading to a sharp and straight h-BN/G interface. Our results provide insightful knowledge to synthesize well-defined h-BN/G and other lateral heterostructures.
authors.affiliation: Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China. zhaojj@dlut.edu.cn.
authors.forename: Nannan
authors.initials: N
authors.lastname: Han
authors.affiliation: Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China. zhaojj@dlut.edu.cn.
authors.forename: Hongsheng
authors.initials: H
authors.lastname: Liu
authors.affiliation: School of Physics and Information Engineering, Shanxi Normal University, Linfen 041004, China.
authors.forename: Junfeng
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Institute of High Performance Computing, A*STAR, Singapore 138632, Singapore. gaojf@ihpc.a-star.edu.sg.
authors.forename: Junfeng
authors.identifier: http://orcid.org/0000-0001-5732-9905
authors.initials: J
authors.lastname: Gao
authors.affiliation: Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China. zhaojj@dlut.edu.cn and Beijing Computational Science Research Center, Beijing 100089, China.
authors.forename: Jijun
authors.identifier: http://orcid.org/0000-0002-3263-7159
authors.initials: J
authors.lastname: Zhao