Two-dimensional (2D) boron-doped graphene (B-G) reveals outstanding properties for superior purposes in electronics, sensing and catalysis. Nonetheless, the synthesis of large-area uniformly ordered 2D B-G stays a grand problem because of the low doping degree and uncontrolled distribution of dopants and even the section separation from the aggressive development of boron polymorphs and graphene. Right here, we theoretically explored the mechanism of the epitaxial development of 2D uniformly ordered B-G on metallic substrate through ab initio calculations. We present that, by establishing the substrate-mediated thermodynamic section diagrams, the controllable development of 2D ordered B-G with totally different B/C stoichiometry will be achieved on correct substrate inside distinct chemical potential home windows of feedstock by beating the aggressive development of graphene and different impurity phases. It’s prompt that the acceptable substrate for the controllable epitaxial development of 2D ordered B-G will be effectively screened primarily based on the symmetry match and interplay between 2D B-G and the surfaces. Importantly, by fastidiously contemplating the chemical potential of boron/carbon because the operate of temperature and partial stress of feedstock with the help of the usual thermochemical tables, the optimum experimental parameters for the controllable development of 2D ordered B-G are additionally prompt accordingly. This work offers a complete and insightful understanding on the mechanism of controllable development of 2D B-G, which can information future experimental design.
