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

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.

Automated summary

Suitable tight-binding models for wurtzite III-V (non-nitride) and group-V materials are currently lacking in literature. Existing models for cubic-zincblende semiconductors result in inaccurate band structures for hexagonal polytypes. Wurtzite parameters are useful for modeling nanowires condensing into either wurtzite or zincblende phases. We have developed spds tight-binding parameters for wurtzite crystal phase in non-nitride III-V and group V semiconductors, which, when combined with zincblende parameters, allow for modeling heterostructures with both crystal phases.