Effect of F Functional Modification on the Stability and Electronic Structure of Borene
Abstract Since the discovery of graphene, two-dimensional materials have quickly won widespread attention in the academic community. Borene is a two-dimensional isomer of boron and the lightest element Dirac material. It becomes the latest and promising two-dimensional material due to its unique structure and electronic properties. In the periodic table, B is a close neighbor of C and has a certain similarity with C. It can also form a hexagonal honeycomb structure. An additional B atom is added to the center of the ring to form a triangular lattice borene. The triangular borene has surplus electrons and belongs to a multi-electron state, which is equivalent to a metastable structure. In this paper, the first principles are used to study the F functionalized modification of the triangular borene. The aim is to transfer the surplus electrons in the system, and probe its structural stability and electronic structure characteristics. The study found that functional modification significantly improved the stability of borene. This can provide feasible ideas and practical guidance for the experimental synthesis of stable boronene.
