▎ 摘　　要

NOVELTY - The method involves using a Material Studio software to construct a single-layer graphene primitive cell. A forming key is adjusted into a single bond. A structure data file type is converted into a vasp file format by using a VESTA software. A first principle structure optimization calculation is performed to a constructed heterojunction. A stable crystal structure information is obtained. An electronic structure of the first principle of an optimized structure is calculated. An electronic structure calculation of a first sex principle is carried out on the optimized structure, namely the CONTCR file, and representing the electrical property and the electronic local function of the heterojunction, and the interaction energy. USE - Method for calculating design two-dimensional honeycomb kagome dillac semi-metal structure and property characterization based on first principle calculation for preparation of Dirac material. ADVANTAGE - The method enables to calculate design two-dimensional faveolate kagome dillac semi-metal structure and property characterization based on the first principle, and using Vienna based on density functional theory to carry out the first theory research from the head simulation packet, taking single-layer graphene protocell as base, replacing the original carbon atom by the fourth main group atom X, and linearly inserting the second subgroup atom M between the original X-X atom, in the same plane is connected as a six-membered ring structure to obtain the 2D single layer honeycomb-shaped Dilax cone material, combining the theoretical calculation and experiment from the micro-scale, exploring Dirac cone forming mechanism, at the same time, researching the crystal lattice distortion range of keeping Dilax cones property, so as to ensure the semi- DESCRIPTION OF DRAWING(S) - The drawing shows a flow chart illustrating the technical route of the specific research. (Drawing includes non-English language text)