Using computational screening we identify materials with potential use as light absorbers in photovoltaic or photoelectrochemical devices. The screening focuses on compounds of up to three different chemical elements which are abundant and nontoxic. A prescreening is carried out based on information from the Inorganic Crystal Structure Database and Open Quantum Materials Database. The light absorption, carrier mobility, defect tolerance, and stability of the materials are assessed by a set of simple computational descriptors. The identified 74 materials include a variety of pnictogenides, chalcogenides, and halides. Several recently investigated light absorbers, such as CsSnI₃, CsSnBr₃, and BaZrS₃, appear on the list.

中文翻译：

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用于光伏和光电化学装置的先前合成半导体的高通量计算评估

通过计算筛选，我们确定了在光伏或光电化学装置中有潜在用作光吸收剂的材料。筛选的重点是最多包含三种无毒且无毒的化学元素的化合物。基于来自无机晶体结构数据库和开放量子材料数据库的信息进行预筛选。材料的光吸收，载流子迁移率，缺陷耐受性和稳定性通过一组简单的计算描述符进行评估。确定的74种材料包括各种农药，硫属元素化物和卤化物。列表中列出了一些最近研究的光吸收剂，例如CsSnI ₃，CsSnBr ₃和BaZrS ₃。