铋、锑基卤氧化物和硫卤氧化物光电材料
Bismuth and Antimony Based Oxyhalides and Chalcohalides as Potential Optoelectronic Materials
摘要：
在过去的十年中，ns $^2$阳离子（例如，Pb $^{2+}$和Sn $^{2+}$）基卤化物已经成为最令人兴奋的新型光电材料之一，例如混合钙钛矿太阳能吸收剂。这些材料不仅在某些情况下表现出前所未有的性能，而且似乎还以其意想不到的特性开辟了新天地，例如对缺陷的极端耐受性。然而，由于这类材料的出现相对较晚，仍有许多化合物有待充分探索。在这里，我们评估了一系列的铋/锑卤氧化物和硫族卤化物使用一致的第一性原理方法，以确定其性能和获得的趋势。基于这些计算，我们确定了一个子集，包括三种类型的化合物，可能是有前途的太阳能吸收剂，透明导体，辐射探测器。它们的电子结构，连接到晶体的几何形状，和带边色散和载流子有效质量的影响进行了讨论。
英文摘要：
In the last decade the ns$^2$ cations (e.g., Pb$^{2+}$ and Sn$^{2+}$) 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
