Sublattice effect on the formation of the band structure of crystals with the chalcopyrite lattice: B2CN, BC2N, BCN2

Resumo

Three possible models of the ordered arrangement of B, C, and N atoms in chalcopyrite sublattices are considered. Crystal lattice parameters are obtained from the first principles, band spectra are calculated, and the role of B, C, and N atoms in the formation of chemical bonds and the valence band in the B₂CN, BC₂N, and BCN₂ crystals is revealed.