Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations

First-principles calculations based on density-functional theory have become an established theoretical characterization toolkit to understand and predict the structural and functional properties of materials. In this work, we review recent methodological developments and applications of density-functional theory techniques that relate to the study of ultra-wide-band-gap semiconductors. The topics we cover are directly relevant to the fabrication and operation of devices, such as the stability, synthesis, and doping of semiconductors, along with a survey of work relating to their charge and heat transport, optical properties, and carrier recombination. We further address how high-throughput calculations and materials-informatics techniques can aid the discovery of new ultra-wide-band-gap semiconducting materials with targeted functionalities. Our review highlights how density-functional theory techniques can work in tandem with experiment to advance the state of the art in ultra-wide-band-gap semiconductor research.