Study of Optoelectronic Features in Polar and Nonpolar Polymorphs of the Oxynitride Tin-Based Semiconductor InSnO₂N

In view of its potential applicability in photoconversion processes, we here discuss the optoelectronic features of the recently proposed tin-based oxynitride material for (photo)catalysis, InSnO₂N. In detail, by combining Density Functional and Many-Body Perturbation Theory, we compute the electronic and optical properties discussing how they vary from the nonpolar phase to the more stable polar one. After providing a detailed, unbiased, description of the optoelectronic features of the two phases, we have finally calculated the Spectroscopic Limited Maximum Efficiency and obtained data that further witness the relevance of InSnO₂N for solar energy conversion processes.