Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities

This work was carried out to explore the compounds of bismuth with carbon using density functional theory (DFT)-based computations. The structures of the compounds BiC, BiC2, BiC3, Bi2C3, BiC5, and Bi2C5 were predicted at a generalized gradient approximation (GGA-PBE) level of theory. The calculations were carried out on the structures in unit cell and supercell geometries in slab and bulk periodicities. The structural and electronic properties of the mentioned compounds were investigated in detail. The calculations of the structures revealed lattice constants of the compounds for cubic unit cell as 212.2 pm for BiC, 176.9 pm for BiC2, 240.5 pm for BiC3, 232.4 pm for Bi2C3, and 354.5 pm for Bi2C5. The compounds BiC, BiC2, BiC3, BiC5, and Bi2C5 were found to be metallic, whereas Bi2C3 exhibited semiconducting character with a band gap of 0.305 eV. This work provides an initial framework for preparing new 2D materials from BixCy.