Thin film photovoltaic could grow as an important source of sustainable energy both in itself or in tandem with silicon solar cells. New absorber materials for thin film solar cell are needed to tackle the limitations from current technology in terms of toxicity, earth-abundance and long-term stability. Identifying new absorbers purely experimentally is a very time-consuming process involving complex synthesis and characterization. Here, we use first principles high-throughput computations to accelerate the search for new absorbers. For the first time, we include in our materials screening, through defect computations, the estimate of carrier lifetime which is paramount to high efficiency in solar cells. Among 7,000 known copper-based compounds, we identify a few unsuspected solar absorber candidates combining a potential for high efficiency and earth-abundance. This approach offers a new avenue to search rapidly for new solar absorbers and highlights new promising chemistries especially alkali-based phosphides to be targeted by future solar cell research.
Authors : Diana Dahliah, Guillaume Brunin, Janine George, Viet-Anh Ha, Gian-Marco Rignanese & Geoffroy Hautier
Energy & Environmental Science publication - 01 September 2021, Issue 9 : https://doi.org/10.1039/D1EE00801C