First-principles Prediction for Mechanical and Optical Properties of Al₃BC₃

Using the first-principles technique, we systematically investigate the elastic, electronic, mechanical and optical properties of Al₃BC₃. The calculated structural parameters of Al₃BC₃ are in agreement with the experimental results. Electronic structure calculations indicate that Al₃BC₃ has a larger indirect band gap. Based on the first-principles model of intrinsic hardness, the theoretical hardness of Al₃BC₃ is calculated to be 14.7 GPa, indicating a potential hard material. The analyses of electronic structure, charge density distribution and Mulliken overlap population provide further understanding of the hardness and C–B bonding properties of Al₃BC₃.