Abstract
A novel ternary B–C–O compound, namely m-BC2O, is first proposed in this work. Based on density functional theory, the structural properties, electronic properties, mechanical anisotropy properties and stability of m-BC2O are investigated in this work. The m-BC2O is a potential superhard material due to the hardness of m-BC2O is 50.4 GPa utilizing the Lyakhov-Oganov model. The m-BC2O exhibits a larger mechanical anisotropy in Young's modulus. The ratio Emax/Emin of m-BC2O (Emax/Emin = 3.24) is almost two times that of other B–C–O compounds, such as B2CO2 and B6C2O5. The Young's modulus for m-BC2O in (100) plane exhibits the largest anisotropy under ambient pressure than other (001) plane, (010) plane and (111) plane, while the (111) plane is the smallest one. The m-BC2O is a narrow and direct semiconductor materials with band gap of 0.48 eV, and the m-BC2O could be applied in optoelectronic devices.
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