First-principle studies of structural and electronic properties of layered B3C10N3

The 32 possible kinds of B3C10N3 monolayer were built following the constraints derived from previous experiments. Conducting and semiconducting monolayer were found after geometry optimization by local density approximation (LDA) in CASTEP. By stacking monolayer with relatively lower energies in AB sequence, different B3C10N3 layer structures were built. According to the calculation results, structural and electronic properties for two typical structures, conducting and semiconducting B3C10N3 were investigated.