基于第一性原理计算研究过渡金属表面BCN二维材料的生长机制

在过渡金属表面生长BCN二维材料的过程中，金属衬底的选择对于BCN二维材料的生长行为及合成质量具有至关重要的作用。而B/C/N原子在不同过渡金属中的溶解度和迁移势垒是理解过渡金属表面BCN二维材料生长机制的关键因素。本项目将针对过渡金属表面BCN二维材料的生长机制开展深入系统地研究。从B/C/N原子在过渡金属表面结构中的形成能、溶解度及迁移势垒角度，理解不同过渡金属表面在生长BCN二维材料的过程中起的作用，得出过渡金属表面生长BCN二维材料的合适的金属衬底。本项目研究的金属衬底包括3d, 4d, 5d过渡金属(Co, Ni, Cu, Tc, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt, Au)，该项目的研究有助于理解过渡金属表面BCN二维材料的生长机制，对于过渡金属表面生长各种二维材料（石墨烯, h-BN, BCN）具有重要的理论和实际指导意义。

In the context of the growth of BCN two-dimensional (2D) material on transition metals, the selection of metal substrates is crucial for BCN growth behavior and the quality of the synthesized BCN. However, one of the key issues is the solubility and diffusivity of B/C/N atoms in the metal. The project will focus on the growth mechanism of BCN on transition metal substrates. Based on the formation energy, solubility and diffusion barrier of B/C/N atoms in the metal, the role of different transition metal substrates in the process of growing BCN 2D materials can be understood. Furthermore, the optimum metal substrates for growth of BCN 2D materials can be obtained. The metal substrates studied in this project include 3d, 4d and 5d transition metals (Co, Ni, Cu, Tc, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt, Au). This project will be helpful for us to understand the growth mechanism of BCN 2D materials on transition metal substrates. Our results are not restricted to BCN 2D material, but have implications for graphene and h-BN growth on transition metals substrates.