Band parameters of group III–V semiconductors in wurtzite structure

The properties of most III–V semiconductor materials in the wurtzite structure are not known because of their metastable character. However, recent advances in the growth of III–V wurtzite nanorods open new perspectives for applications. In this work, we present a systematic computational study of bulk wurtzite III–V semiconductors, using predictive ab initio methods, to provide a necessary base knowledge for studying the nanostructures. The most important physical properties of bulk systems, i.e., lattice constants, elasticity, spontaneous polarization, piezoelectricity, band structures, deformation potentials, and band offsets, have been studied. Comparison with the available experimental and theoretical data shows the high credibility of our results. Moreover, we provide a complete set of parameters for a six-band k⋅p model, which is widely used for simulating devices based on semiconductor heterostructures.