Indirect Band Gap Semiconductors for Thin-Film Photovoltaics: High-Throughput Calculation of Phonon-Assisted...

Discovery of high-performance materials remains one of the most active areas in photovoltaics (PV) research. Indirect band gap materials form the largest part of the semiconductor chemical space, but predicting their suitability for PV applications from first-principles calculations remains challenging. Here, we propose a computationally efficient method to account for phonon-assisted absorption across the indirect band gap and use it to screen 127 experimentally known binary semiconductors for their potential as thin-film PV absorbers. Using screening descriptors for absorption, carrier transport, and nonradiative recombination, we identify 28 potential candidate materials. The list, which contains 20 indirect band gap semiconductors, comprises well-established (3), emerging (16), and previously unexplored (9) absorber materials. Most of the new compounds are anion-rich chalcogenides (TiS₃ and Ga₂Te₅) and phosphides (PdP₂, CdP₄, MgP₄, and BaP₃) containing homoelemental bonds and represent a new frontier in PV materials research. Our work highlights the previously underexplored potential of indirect band gap materials for optoelectronic thin-film technologies.