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.

薄膜光伏（PV）为全球能源生产脱碳提供了一条途径。不幸的是，现有的薄膜太阳能吸收器存在与元素丰度、稳定性或性能相关的重大问题。全新的、颠覆性的材料平台很少被发现，而且它们的搜索传统上是缓慢且偶然的。在这里，我们报告了在 40,000 种已知无机材料中新型太阳能吸收器的第一原理高通量 (HT) 计算筛选。除了带隙和载流子有效质量之外，我们还使用计算的本征缺陷，因为它们会限制载流子寿命。我们将 Zintl 磷化物 BaCd ₂ P ₂确定为潜在的高效太阳能吸收器。后续实验证实了 BaCd ₂ P ₂的前景，突出了最佳带隙、明亮的光致发光 (PL) 和长载流子寿命，即使在未优化的粉末样品中也是如此。重要的是，BaCd ₂ P ₂不含关键元素，并且在空气和水中稳定。我们的工作展示了计算筛选与实验相结合如何加速光伏材料的搜索。