▎ 摘　　要

NOVELTY - Simulation design method involves defining a single-layer graphene rhombic original cell as graphene rectangular original cell. The graphene rectangle original cell is provided with six-ring and two complete carbon atoms forming six-ring and half of rest four carbon atoms. The graphene rectangular primitive cell is expanded by 2 times and graphene rectangular supercell is formed. The two carbon atoms are replaced at specified position of the graphene rectangular supercell with two phosphorus atoms and two sulfur atoms respectively, in ratio of 12:2:2. The phosphorus atoms and sulfur atoms are moved along a direction vertical to plane of graphene rectangular supercell, so that phosphorus atoms and sulfur atoms are respectively positioned at upper side and lower side of plane of graphene rectangular supercell. The structural optimization is carried out on structure obtained to obtain two-dimensional layered Janus-type carbon phosphorus sulfur ternary compound simulation material. USE - The method is useful for two-dimensional Janus-type carbon phosphorus sulfur compound material containing Dirac cone and simulation design method. ADVANTAGE - The method improves the efficiency of searching new material and reduces the cost of the design, and provides valuable theoretical data from microcosmic scale as experiment, provides guidance and direction for experiment synthesis. DESCRIPTION OF DRAWING(S) - The drawing shows a flowchart of a simulation design method of a two-dimensional Janus-type carbon-phosphorus-sulfur compound material containing dirac cones. (Drawing includes non-English language text)