Semiempirical Tight Binding Modeling of Electronic Band Structure of III-V Nitride Heterostructures

Abstract

In this work, we discuss the composition and strain effects on the electronic band structure modeling of III‐V nitrides heterostructures using the second nearest neighbor sp3s* semi‐empirical tight binding theory. The model Hamiltonian includes the second nearest neighbor (2nn) interactions, the spin‐orbit splitting and the nonlinear variations of the atomic energy levels and the bond length with ternary mole fraction. There is an excellent agreement between the model predictions and experiment for the principal band gaps at Γ, L and X symmetry points of Brillouin zone for AlN, GaN, InN and GaAs binaries and AlGaN, InGaN and GaAsN ternaries. The model predicts that the composition effects on the valence band offsets is small and linear but the conduction band offsets is nonlinear function of composition and large for large strain due to large deformation potential.