A model of bonding and band-forming for oxides and nitrides

Correlation between chemical bonds, energy bands, and the corresponding properties of oxides and nitrides is established. It is proposed that an oxygen or nitrogen atom can hybridize and form a tetrahedron with its four neighbors through bonding orbitals and nonbonding lone pairs. As a result, the energy states of the host material are modified with four additional features, namely, sp3-hybrid bonding, nonbonding (lone pair), antibonding (dipole), and hole states. Therefore, oxygen and nitrogen possess the special ability of not only enlarging the band gap by hole production but also adding an antibonding subband above the Fermi level.