Dynamical properties and their strain-dependence of ZnSe(ZnSe:N): Zinc-blende and wurtzite

Abstract

The lattice dynamical properties of ZnSe and ZnSe with substitutional N incorporation(ZnSe:N) are investigated in both the zinc-blend(ZB) and wurtzite(WZ) structures using first-principles calculations. The optical phonon modes of ZB-ZnSe at the Γ-point locate at 250 cm−1 for LO and 213 cm−1 for TO. The characteristic E2 phonon modes at about 50 cm−1 and the E1 and another E2 phonon modes around 200 cm−1 of WZ-ZnSe are suggested to be the fingerprint for distinguishing the two polytypes of ZnSe. For substitutional N incorporated ZnSe, the N incorporation introduces three new high energy modes above 500 cm−1, and the splitting of them is much larger in the WZ phase than that in ZB phase. The strain dependence of phonon frequency which could be useful for corresponding spectroscopic strain characterization are also studied. The simple linear dependence is determined for ZB-ZnSe, while the situation for WZ-ZnSe looks more complicated.