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.