标题： 基于钡的三元硫属化合物的计算机模拟研究用于光伏应用 显示英文标题

标题： In silico investigation of Ba-based ternary chalcogenides for photovoltaic applications

摘要： 在太阳能电池中，吸收材料是捕获太阳能并把光子转化为电子-空穴对的关键组件。 研究人员一直在寻找具有优势特性的高性能吸收材料。 在本工作中，我们研究了适用于光伏应用的有前景且环境友好的基于钡的三元硫属化合物。 在材料项目数据库中，基于钡的三元硫属化合物的总数被发现为279个。 基于带隙大小和稳定性的材料筛选将化合物数量减少到19个。 吸收材料的性能取决于电荷载流子寿命，该寿命由涉及缺陷的非辐射过程控制。 因此，我们研究了这些化合物的本征缺陷和p型掺杂能力。 我们识别出两种基于钡的化合物，即\ch{BaCu2Se2}和\ch{ZrBaSe3}，作为单结和叠层电池的有前途的吸收材料，并对其进行了详细研究。 显示英文摘要

摘要： In solar cells, the absorbers are the key components for capturing solar energy and converting photons into electron-hole pairs. The search for high-performance absorbers with advantageous characteristics is an ongoing task for researchers. In this work, we investigated promising and environmentally benign Ba-based ternary chalcogenides for photovoltaic applications. The total number of Ba-based ternary chalcogenides in the Materials Project database was found to be 279. Materials screening based on bandgap size and stability reduced the number of compounds to 19. The performance of an absorber depends on the charge carrier lifetime, which is controlled by non-radiative processes involving defects. Hence, we investigated the intrinsic defects and p-type dopability of the compounds. We identified two Ba-based compounds, namely \ch{BaCu2Se2} and \ch{ZrBaSe3}, as promising absorbers for single-junction and tandem cells and investigated them in detail.