Empirical tight-binding parameters for wurtzite group III–V(non-nitride) and IV materials

Abstract

Suitable tight-binding models for wurtzite III–V (non-nitride) and group-V materials are presently missing in the literature. Many commonly used nearest neighbor tight-binding models for cubic-zincblende semiconductors result in highly inaccurate band structures when transferred to hexagonal polytypes. Wurtzite parameters would be of use in modeling nanowires that primarily condense into either wurtzite or zincblende crystal phases. Nanowire growth has seen significant development over the last decade, and polytypic heterostructures are now able to be fabricated. We have produced a set of spds* tight-binding parameters to be used in the hexagonal-wurtzite crystal phase for non-nitride III–V and group V semiconductors. We confine our parameter space to remain in the vicinity of a well-established zincblende parameter set to ensure semi-transferability between the wurtzite and zincblende polytypes. Our wurtzite parameters, when combined with the existing zincblende parameters, enable modeling electronic structures of heterostructures containing both the wurtzite and zincblende crystal phases.