Discovery of the Zintl-phosphide BaCd2_{2}P2_{2} as a long carrier lifetime and stable solar absorber

Thin-film photovoltaics offers a path to significantly decarbonize our energy production. Unfortunately, current materials commercialized or under development as thin-film solar cell absorbers are far from optimal as they show either low power conversion efficiency or issues with earth-abundance and stability. Entirely new and disruptive materials platforms are rarely discovered as the search for new solar absorbers is traditionally slow and serendipitous. Here, we use first principles high-throughput screening to accelerate this process. We identify new solar absorbers among known inorganic compounds using considerations on band gap, carrier transport, optical absorption but also on intrinsic defects which can strongly limit the carrier lifetime and ultimately the solar cell efficiency. Screening about 40,000 materials, we discover the Zintl-phosphide BaCd$_{2}$P$_{2}$ as a potential high-efficiency solar absorber. Follow-up experimental work confirms the predicted promises of BaCd$_{2}$P$_{2}$ highlighting an optimal band gap for visible absorption, bright photoluminescence, and long carrier lifetime of up to 30 ns even for unoptimized powder samples. Importantly, BaCd$_{2}$P$_{2}$ does not contain any critical elements and is highly stable in air and water. Our work opens an avenue for a new family of stable, earth-abundant, high-performance Zintl-based solar absorbers. It also demonstrates how recent advances in first principles computation can accelerate the search of photovoltaic materials by combining high-throughput screening with experiment

Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber

Thin-film photovoltaics (PV) offers a path to decarbonize global energy production. Unfortunately, existing thin-film solar absorbers have major issues associated with either elemental abundance, stability, or performance. Entirely new and disruptive materials platforms are rarely discovered, and their search is traditionally slow and serendipitous. Here, we report a first-principles high-throughput (HT) computational screening for new solar absorbers among 40,000 known inorganic materials. Next to band gap and carrier effective masses, we also use computed intrinsic defects as they can limit the carrier lifetime. We identify the Zintl-phosphide BaCd2P2 as a potential high-efficiency solar absorber. Follow-up experiments confirm the promises of BaCd2P2, highlighting an optimal band gap, bright photoluminescence (PL), and long carrier lifetime, even in unoptimized powder samples. Importantly, BaCd2P2 contains no critical elements and is stable in air and water. Our work demonstrates how computational screening combined with experiments can accelerate the search for photovoltaic materials