Computationally-driven discovery of new solar absorbers
Geoffroy Hautier a
a Dartmouth College, Germany
Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
Emerging Inorganic Photoabsorbers: Beyond ABX3 Perovskites - #NextGenSolar
Sevilla, Spain, 2025 March 3rd - 7th
Organizers: Nakita Noel, Jay Patel and Marcello Righetto
Invited Speaker, Geoffroy Hautier, presentation 489
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.489
Publication date: 16th December 2024

Thin film photovoltaic technology has advantages to silicon in terms of flexibility, lower energy manufacturing needs or use in tandem cells. However, the high efficiency thin film technologies available (e.g., CIGS, CdTe or halide perovksites) have all issues in terms of cost, element abundance or long-term stability. Finding new solar absorber is a cumbersome process involving complex synthesis and characterization. First principles computations on the other hand offers an attractive way to speed up this process. Here, we will report on a large scale high-throughput computational search for new solar absorbers among known inorganic materials. Importantly, the need for high carrier lifetime is taken into account by including in the screening intrinsic defects and their role as potential Shockley-Read-Hall recombination centers. Screening 30,000 known inorganic compounds, we identify a handful very promising solar absorbers. I will discuss the chemistries that we identified and highlight a few interesting new materials. I will especially focus on BaCd2P2, a new phosphide where our experimental follow-up work confirms the promising properties including adequate band gap but also long carrier lifetime and very high stability. Beyond BaCd2P2, our work highlights the discovery of an entire family of AM2P2 phosphides with exciting recent results on CaZn2P2 thin films. I will finish my talk highlighting the opportunities and challenges ahead in computationally-driven discovery of new solar absorbers.

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