The solar absorber is a key component in a solar cell as it captures photons and converts them into electron–hole pairs. Its efficiency is driven by the carrier lifetime and the latter is controlled by Shockley–Read–Hall non-radiative processes, which involve defects. Here, we present an ab initio high-throughput screening approach to search for new high-efficiency photovoltaic absorbers taking into account carrier lifetime and recombination through defects. We first show that our methodology can distinguish poor and highly efficient solar absorbers. We then use our approach to identify a handful of defect-tolerant, high carrier lifetime, absorbers among more than 7000 Cu-based known materials. We highlight K₃Cu₃P₂ and Na₂CuP as they combine earth-abundance and the potential for high efficiency. Further analysis of our data articulates two challenges in discovering Cu-based solar absorbers: deep anti-site defects lowering the carrier lifetime and low formation-energy copper vacancies leading to metallic behavior. The alkali copper phosphides and pnictides offer unique chemistries that tackle these two issues.

中文翻译：

---

高载流子寿命、容错太阳能吸收器的高通量计算搜索

太阳能吸收器是太阳能电池中的关键部件，因为它可以捕获光子并将它们转化为电子-空穴对。其效率由载流子寿命驱动，后者由涉及缺陷的肖克利-雷德-霍尔非辐射工艺控制。在这里，我们提出了一种从头开始的高通量筛选方法，以寻找新的高效光伏吸收体，同时考虑到载流子寿命和通过缺陷的重组。我们首先表明我们的方法可以区分低效和高效的太阳能吸收器。然后，我们使用我们的方法在超过 7000 种铜基已知材料中识别出少量的缺陷容忍、高载流子寿命和吸收剂。我们强调 K ₃ Cu ₃ P ₂和 Na₂ CuP，因为它们结合了地球丰富的资源和高效率的潜力。对我们的数据的进一步分析阐明了发现基于铜的太阳能吸收器的两个挑战：降低载流子寿命的深反位缺陷和导致金属行为的低形成能铜空位。碱金属磷化铜和 pnictides 提供了解决这两个问题的独特化学方法。