Can Nitride Perovskites Provide the Same Superior Optoelectronic Properties as Lead Halide Perovskites?

Halide perovskites represented by lead halide perovskites have emerged as a class of star materials for optoelectronic applications, particularly for solar cells, due to their superior optoelectronic properties. Recently, nitride perovskites represented by LaWN3 have also emerged and attracted increasing attention from the optoelectronic community. So the question is can nitride perovskites provide the same superior optoelectronic properties as lead halide perovskites? In this work, we theoretically evaluate the optoelectronic properties of nitride perovskites, along with a comparison with lead halide perovskites. We found that, unlike lead halide perovskites, nitride perovskites generally exhibit large hole and electron effective masses, not-too-high optical absorption coefficients, and dominant defects with deep states in the bandgap. Our results suggest that nitride perovskites can hardly provide the same superior optoelectronic properties as lead halide perovskites and thus should not be considered for high-performance optoelectronic applications such as solar cells.