Structural, mechanical, anisotropic and electronic properties of BC8 carbon under pressure

Abstract

The structural, mechanical, mechanical anisotropy, electronic properties and X-ray diffraction (XRD) pattern of BC8 carbon were investigated utilizing density functional theory. The mechanical anisotropy calculations show that BC8 carbon has smaller anisotropy in elastic moduli. The anisotropy in the shear modulus, Young's modulus, and Poisson's ratio decreases with increasing pressure. The band structure calculations reveal that BC8 carbon is a direct band gap semiconductor material, and it maintains the direct band gap semiconductor properties up to 100 GPa. In addition, the X-ray diffraction (XRD) pattern of BC8 carbon under different pressures is also investigated in this work.