Effect of BN seeds on locating and promoting the initial nucleation of graphene on Cu substrate and its mechanism: A theoretical study

• Published in: Applied surface science Vol. 523; p. 146469
• Main Authors: Sun, Xiucai, Luo, Xingyun, Su, Zhen, Yu, Fapeng, Li, Yanlu, Cheng, Xiufeng, Zhao, Xian
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2020
• Subjects: DFT; Graphene; Nucleation; Structural-inducing effect; Nucleation; DFT; BN; Structural-inducing effect; Graphene
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2020.146469

We theoretically investigated the effect and the mechanism of BN seeds on locating graphene nucleation and growth at the initial nucleation stage. The located nucleation of graphene could be promoted by largely reducing the nucleation energies and increasing the growth rate around BN simultaneously in a relatively low concentration of carbon source. We believe this work is of great significance in preparing high-quality graphene arrays for novel electronic and optoelectronic applications. [Display omitted] •The feasibility of h-BN as seeds to prepare graphene on Cu substrate has been verified theoretically.•Via largely reducing the nucleation energies and increasing the growth rate, the graphene would preferably nucleate and growth around the h-BN seeds.•Low carbon source concentration is suggested to amplify the structural-inducing effect of h-BN seeds. The controllable location of graphene nucleation is of great significance for preparing graphene arrays and promoting their applications in microelectronic devices and integrated circuits. In this work, we theoretically explore the effect of introducing BN nanoclusters as nucleation seeds on locating and promoting graphene nucleation on Cu(1 1 1) substrate at an initial stage. It was demonstrated that the edge of BN nanoclusters could act as active sites for C adsorption and aggregation. By introducing BN seeds, the C adsorption energies and nucleation barriers could be largely decreased, while the nucleation rate of graphene significantly increased with respect to the graphene spontaneous nucleation on the Cu(1 1 1) substrate. Therefore, the graphene arrays with large domains could be obtained by pre-preparing the regular BN pattern and controlling the experimental conditions. Theoretical results also indicate that controlling the carbon source in a relatively low concentration is beneficial for amplifying the structural inducing effect of BN seeds. It is expected that the prepared graphene arrays by this method can be directly applied to the graphene-based integrated circuit after the transfer process.