论文标题
用于薄膜光伏的间接带隙半导体：高通量计算的声子辅助吸收
Indirect band gap semiconductors for thin-film photovoltaics: High-throughput calculation of phonon-assisted absorption
论文作者
论文摘要
发现高性能材料仍然是光伏研究（PV）研究中最活跃的领域之一。间接带隙材料构成了半导体化学空间的最大部分，但预测其对第一原理计算中PV应用的适用性仍然具有挑战性。在这里，我们提出了一种计算有效的方法，以解释间接带隙上的声子辅助吸收，并将其用于筛选127个实验已知的二元半导体，以作为其潜在的薄膜PV吸收器。使用筛选描述符进行吸收，载体运输和非辐射重组，我们确定了28种潜在的候选材料。该列表包含20个间接带隙半导体，包括建立良好的（3），新兴（16）和以前未探索的（9）吸收材料。大多数新化合物是富含阴离子的粉红色粉红色（Tis $ _3 $，ga $ _2 $ te $ _5 $）和磷化物（PDP $ _2 $，CDP $ _4 $，MGP $ _4 $，BAP $ _3 $），包含全元债券的债券，并代表PV材料的新领域。我们的工作强调了光电薄膜技术的间接带隙材料的先前未充分的潜力。
Discovery of high-performance materials remains one of the most active areas in photovoltaics (PV) research. Indirect band gap materials form the largest part of the semiconductor chemical space, but predicting their suitability for PV applications from first principles calculations remains challenging. Here we propose a computationally efficient method to account for phonon assisted absorption across the indirect band gap and use it to screen 127 experimentally known binary semiconductors for their potential as thin film PV absorbers. Using screening descriptors for absorption, carrier transport, and nonradiative recombination, we identify 28 potential candidate materials. The list, which contains 20 indirect band gap semiconductors, comprises both well established (3), emerging (16), and previously unexplored (9) absorber materials. Most of the new compounds are anion rich chalcogenides (TiS$_3$, Ga$_2$Te$_5$) and phosphides (PdP$_2$, CdP$_4$, MgP$_4$, BaP$_3$) containing homoelemental bonds, and represent a new frontier in PV materials research. Our work highlights the previously underexplored potential of indirect band gap materials for optoelectronic thin-film technologies.
