In the last decade the ns² cations (e.g., Pb²⁺ and Sn²⁺)-based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These materials not only exhibit unprecedented performance in some cases, but they also appear to break new ground with their unexpected properties, such as extreme tolerance to defects. However, because of the relatively recent emergence of this class of materials, there remain many yet to be fully explored compounds. Here, we assess a series of bismuth/antimony oxyhalides and chalcohalides using consistent first principles methods to ascertain their properties and obtain trends. Based on these calculations, we identify a subset consisting of three types of compounds that may be promising as solar absorbers, transparent conductors, and radiation detectors. Their electronic structure, connection to the crystal geometry, and impact on band-edge dispersion and carrier effective mass are discussed.

在最近十年中，n s ^2个阳离子（例如Pb ²⁺和Sn ²⁺卤化物已成为最令人兴奋的新型光电子材料之一，例如混合钙钛矿型太阳能吸收剂就是例证。这些材料不仅在某些情况下表现出空前的性能，而且还以其出乎意料的特性（例如对缺陷的极强耐受性）而开辟了新局面。但是，由于这类材料的出现相对较新，因此仍有许多尚未完全探索的化合物。在这里，我们使用一致的第一原理方法评估一系列铋/锑卤氧化物和and卤化物，以确定其性能并获得趋势。基于这些计算，我们确定了由三种类型的化合物组成的子集，它们可能有望用作太阳能吸收剂，透明导体和辐射探测器。他们的电子结构