Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.356
Publication date: 28th August 2024
The high efficiency thin film technologies available or emerging (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 can asses important solar absorber properties such as band gap, mobilities or defects and offer 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 Zintl 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.