论文标题
葡萄干蛋白酶钙钛矿：光电子的新兴半导体类别
Chalcogenide Perovskites: An Emerging Class of Semiconductors for Optoelectronics
论文作者
论文摘要
墨西哥奶油蛋白酶的钙钛矿由于其稳定性（热和水性），无毒性和无铅游离组成而对光伏研究社区产生了极大的兴趣。然而，迄今为止，由于其巨大的计算需求，并未严格探索一项主要关注激子和极性性质的理论研究。本文中，我们通过采用最先进的杂种密度功能理论和许多身体扰动方法来捕获一系列硫化葡萄糖蛋白酶钙蛋白酶ABS $ _3 $ abs $ _3 $中的激子和偏光效应。 GW和BSE。我们发现，这些钙钛矿比3D无机杂化卤化物钙钛矿具有较大的激子结合能。我们检查了电子和离子对电介质筛选的贡献的相互作用，并得出结论，电子贡献在离子贡献上是主要的。进一步使用Feynman Polaron模型，计算了北极星参数，我们观察到电荷分离的极性状态不如结合激子稳定。最后，理论上计算的光谱有限的最大效率（SLME）表明，在所有甲状腺素化钙蛋白酶孔中，CASNS $ _3 $可以作为光伏应用的最佳选择。
Chalcogenide perovskites have received considerable interest in photovoltaic research community owing to their stability (thermal and aqueous), non-toxicity and lead free composition. However, to date a theoretical study mainly focusing on the excitonic and polaronic properties are not explored rigorously, due to its huge computational demand. Herein, we capture the excitonic and polaronic effects in a series of chalcogenide perovskites ABS$_3$ where A=Ba, Ca, Sr, and B=Hf, Sn by employing state-of-the art hybrid density functional theory and many body perturbative approaches viz. GW and BSE. We find that these perovskites possess a large exciton binding energy than 3D inorganic-organic hybrid halide perovskites. We examine the interplay of electronic and ionic contribution to the dielectric screening, and conclude that electronic contribution is dominant over the ionic contribution. Further using Feynman polaron model, polaron parameters are computed, and we observe that charge separated polaronic states are less stable than bound excitons. Finally, the theoretically calculated spectroscopic limited maximum efficiency (SLME) suggests that among all chalcogenide perovskites, CaSnS$_3$ could serve as a best choice for photovoltaic applications.
