Quasiparticle band structure of Zn-IV-N2compounds

Abstract

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 ZnSiN${}_{2}$ is found to be an indirect gap semiconductor, ZnGeN${}_{2}$ and ZnSnN${}_{2}$ 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.