Quasiparticle band structure of Zn-IV-N2 compounds

Electronic energy-band structures of the Zn-IV-N-2 compounds, with IV equal to Si, Ge, and Sn calculated in the quasiparticle self-consistent GW approximation and using the full-potential linearized muffin-tin orbital approach, are presented. A comparison is made with local-density approximation results. The bands near the gap are fitted to an effective Kohn-Luttinger-type Hamiltonian appropriate for the orthorhombic symmetry, and conduction-band effective masses are presented. Exciton binding energies and zero-point motion corrections to the gaps are estimated. While ZnSiN2 is found to be an indirect gap semiconductor, ZnGeN2 and ZnSnN2 are direct gap semiconductors. The gaps range from the orange-red to deep UV. The valence-band maximum is split in three levels of different symmetry, even in the absence of spin-orbit coupling, and should show transitions to the conduction band, each for a separate polarization. Spin-orbit effects are found to be surprisingly small, indicating almost exact compensation of the N-2p and Zn-3d contributions.