Absolute deformation potentials and absolute energy levels of III-N, ZnO, and II-IV-N2 semiconductors for optoelectronic applications

Abstract

Abstract Absolute deformation potentials and absolute energy levels for III-N, ZnO, and II-IV-N2 semiconductors are systematically determined from hybrid-functional calculations. Separate bulk and slab calculations are combined and the vacuum level is taken as the common reference. The trends in the absolute deformation potentials are rationalized by the kinetic energy effect and the bonding (or antibonding) character of the band edge states. The calculated absolute energy levels can be used to obtain the natural band alignment between these semiconductors and are in accordance with the available results. The determined parameters are of practical importance to the optoelectronic devices designs.