Density-functional-studying of oP8–, tI16–, and tP4–B2CO physical properties under pressure

Abstract The structural, electronic, and mechanical anisotropy properties of ternary compounds B 2 CO in the o P8, t I16, and t P4 phases under pressure are systematically studied by density functional theory. The mechanical and dynamic stabilities are obtained within the pressure range of 0–50 GPa. The lattice parameters of o P8-B 2 CO, t I16-B 2 CO and t P4-B 2 CO are in excellent agreement with previous theoretical results. The electronic band structures of o P8-, t I16- and t P4-B 2 CO are all indirect and wide semiconductor materials with HSE06 hybrid functional. In addition, the band gaps of o P8-, t I16- and t P4-B 2 CO all increase with pressure. For mechanical anisotropy properties in Young's modulus, the t P4-B 2 CO exhibits the largest anisotropy under the pressure of 50 GPa while the t I16-B 2 CO exhibits the smallest one.