Pressure effect on the mechanical and electronic properties of B3N3: A first-principle study

In this paper, we perform Self-Consistent Field (SCF) energy calculation of Tetragonal B3N3 in the homogenous pressure range of −30 GPa to +160 GPa. Also, we study mechanical and electronic properties of this compound as a potential candidate for a conventional phonon-mediated superconductor with a high transition temperature. To do this, the volume changes of B3N3, and its bulk modulus, due to applying pressure in the range of −30 GPa to +160 GPa are calculated and analyzed. The calculated Bulk modulus of B3N3 at 230 GPa in the relaxed condition indicates the strength of bonds and its low compressibility. We calculated and analyzed the electronic effective mass in both XM and MA directions and anisotropy parameter in these two directions in the relaxed condition and under pressure in the range of −30 GPa to +160 GPa. It is shown that in overall, the direction in which the transport of electrons is parallel to the two perpendicular honeycomb planes has less effective mass and better conductivity than the other direction, in which the electronic transport is perpendicular to at least one of the hexagonal structure planes.