Using High-Throughput Computational Screening to Search for Long Carrier Lifetime Solar Absorbers for Photovoltaic and Photoelectrochemical Applications

Finding new solar absorbers for photovoltaic (PV) or photoelectrochemical cells (PEC) is a cumbersome process involving complex synthesis and characterization. Materials are often selected serendipitously or by structural analogies (e.g., CIGS and CZTS). In this talk, we will present how high-throughput computational screening can be used to select materials of interest with adequate band gap, transport but also most importantly low bulk carrier recombination. By including defects within the high-throughput process, we have been capable to focus our search on materials with few defect recombination centers. Our screening on tens of thousands of materials identified a few new candidates including a new ternary phosphide BaCd₂P₂ (BCP) which was experimentally synthesized and characterized.¹ Very long carrier lifetime for an unoptimized material were measure up to 30 ns. Importantly, BCP is stable in air and water. Next to BCP, we will show that ternary Zintl phosphide of formula AM₂P₂ offer an attractive chemical space for new materials including candidates for tandem and PEC applications. Finally, we will highlight the challenges and opportunities in bringing theoretical screening to work hand-in-hand with experiments in a team-based approach.<br/><br/>1. Yuan, Z.; Dahliah, D.; Hasan, M. R.; Kassa, G.; Pike, A.; Quadir, S.; Claes, R.; Chandler, C.; Xiong, Y.; Kyveryga, V.; Yox, P.; Rignanese, G.-M.; Dabo, I.; Zakutayev, A.; Fenning, D. P.; Reid, O. G.; Bauers, S.; Liu, J.; Kovnir, K.; Hautier, G. Discovery of the Zintl-Phosphide BaCd₂P₂ as a Long Carrier Lifetime and Stable Solar Absorber. <i>Joule</i> <b>2024</b>, 1–18. https://doi.org/10.1016/j.joule.2024.02.017.