▎ 摘　　要

NOVELTY - Boron-doped graphene design and analysis based on principle involves (S1) constructing boron-containing precursor molecular structure using visualisation for electronic structural analysis (VESTA) software, (S2) using the obtained molecule as precursor, constructing boron-doped graphene geometry, (S3) performing principle structure optimization calculation in the boron-doped graphene using vienna ab initio simulation package (VASP) software to obtain stable crystal structure, obtaining geometrical configuration information of boron-doped graphene using VESTA software, (S4) performing electronic property and dynamic calculation of principle using VASP software, and (S5) processing the calculation data to obtain electronic structure and phonon spectrum of boron-doped graphene to analyze the physical properties and structural stability of boron-doped graphene. USE - Boron-doped graphene design and analysis based on principle used in semiconductor electronic devices, biosensors, energy storage and conversion and photocatalyst application. ADVANTAGE - The boron-doped graphene has controllable doping concentration and site height, and realized experiment synthesis prospect. The method is suitable for the design of different nano material structure. The semimetal characteristic of two-dimensional structure indicates the application potential of two-dimensional structure in electrode material application, and providing a new path for the graphene functionalization.