Structural, Mechanical and Electronic Properties of o-BC6N

The mechanical and electronic properties of P3m1-BCN have been studied by using first principles calculations. The anisotropy studies of Young's modulus, shear modulus and Poisson's ratio show that P3m1-BCN exhibits a large anisotropy. Electronic structure study shows that P3m1-BCN is an indirect semiconductor with band gap of 4.10 eV. Unusually, the band gap of P3m1-BCN increase with increasing pressure.