Dynamic properties of III-V polytypes from density-functional theory

The recently discovered hexagonal wurtzite phase of several III-V nanowires opens up strong opportunity to engineer optoelectronic and transport properties of III-V materials. Herein, we explore the dynamical and dielectric properties of cubic (3C) and wurtzite (2H) III-V compounds (AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, and InSb). For cubic III-V compounds, our calculated phonon frequencies agree well with neutron diffraction and Raman-scattering measurements. In the case of 2H III-V materials, our calculated phonon modes at the zone-center C point are in distinguished agreement with available Raman-spectroscopy measurements of wurtzite GaAs, InP, GaP, and InAs nanowires. Particularly, the "fingerprint" of the wurtzite phase, which is our predicted E-2(high) phonon mode, at 261 cm(-1)(GaAs), 308 cm(-1) (InP), 358 cm(-1) (GaP), and 214 cm (-1)(InAs) matches perfectly the respective Raman values of 258 cm (-1), 306.4 cm(-1), 353 cm(-1), and 213.7 cm(-1) for GaAs, InP, GaP, and InAs. Moreover, the dynamic charges and high-frequency dielectric constants are predicted for III-V materials in both cubic (3C) and hexagonal (2H) crystal polytypes. It is found that the dielectric properties of InAs and InSb contrast markedly from those of other 2H III-V compounds. Furthermore, InAs and InSb evidence relative strong anisotropy in their dielectric constants and Born effective charges, whereas GaP evinces the higher Born effective charge anisotropy of 2H III-V compounds. Published by AIP Publishing.