2022/04/07 by Craig Pryor, Pryor, Craig, Joseph Sink +1
Engineering · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Semiconductor materials and devices #Semiconductor materials and interfaces #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.2204.03690
openalex publication_date 2022/04/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Many commonly used nearest neighbor tight binding models for cubic semiconductors often result in inaccurate band structures when transferred to hexagonal polytypes. The resulting bandgaps are systematically too small, and in some cases calculations may erroneously predict a metal for the wurtzite polytype. We have calculated a set of \rm spds^* tight binding parameters for the hexagonal phases of non-nitride III-V and group V semiconductors fit to experimental data and empirical pseudopotential calculations. Our fitting procedure constrains the parameters to be as close as possible to those for the cubic polytype so as to make the the parameters maximally transferable. Our parameters, when combined with the existing cubic parameters, provide a model suitable for modeling the electronic structure of polytypic heterostructures containing both the wurtzite and zincblende crystal phases.