Abstract Lead-free inorganic and organic-inorganic hybrid double perovskites are expected to be a game changer in photovoltaic technology because these compounds are stable and are free from the toxicity issues common to most lead-based halide perovskites. Herein, we investigate the electronic and optical properties of 18 potential lead-free antimony-copper based inorganic and organic-inorganic hybrid double perovskites to predict their applications in photovoltaics and optoelectronics by using first-principles density functional theory (DFT) calculation. Specifically, we evaluate the structural, electronic as well as optical properties of inorganic and hybrid double perovskites ASbCuX6 (A = Cs2, MA2, FA2, CsMA, CsFA, MAFA; X = I, Br, Cl; where, MA = CH3NH3 and FA = CH(NH2)2) by DFT. The investigated electronic band structures suggest that the chosen double perovskites are semiconductors with electronic band gap values ranging from 1 to 2 eV and are suitable in photovoltaic applications. In particular, the inorganic lead-free double perovskite Cs2SbCuI6 is found to have superior optical properties in comparison with other considered compounds for photovoltaic applications. In addition, the high dielectric constant, good optical absorption, high photoconductivity and small reflectivity indicate that the double perovskites have the potential to be used in diverse optoelectronic applications beyond photovoltaics.

中文翻译：

---

通过第一性原理计算用于光伏和光电子学的无铅锑铜基混合双钙钛矿的结构、电子和光学特性

摘要 无铅无机和有机-无机杂化双钙钛矿有望成为光伏技术的游戏规则改变者，因为这些化合物稳定且没有大多数铅基卤化物钙钛矿常见的毒性问题。在此，我们研究了 18 种潜在的无铅锑铜基无机和有机-无机杂化双钙钛矿的电子和光学性质，通过使用第一性原理密度泛函理论 (DFT) 计算来预测它们在光伏和光电子学中的应用。具体而言，我们评估了无机和混合双钙钛矿 ASbCuX6（A = Cs2、MA2、FA2、CsMA、CsFA、MAFA；X = I、Br、Cl；其中，MA = CH3NH3 和 FA）的结构、电子和光学特性= CH(NH2)2) 通过 DFT。研究的电子能带结构表明，所选择的双钙钛矿是电子带隙值为 1 到 2 eV 的半导体，适用于光伏应用。特别是，与其他考虑用于光伏应用的化合物相比，发现无机无铅双钙钛矿 Cs2SbCuI6 具有优异的光学性能。此外，高介电常数、良好的光吸收、高光电导率和小反射率表明双钙钛矿具有用于光伏以外的各种光电应用的潜力。与其他考虑用于光伏应用的化合物相比，发现无机无铅双钙钛矿 Cs2SbCuI6 具有优异的光学性能。此外，高介电常数、良好的光吸收、高光电导率和小反射率表明双钙钛矿具有用于光伏以外的各种光电应用的潜力。与其他考虑用于光伏应用的化合物相比，发现无机无铅双钙钛矿 Cs2SbCuI6 具有优异的光学性能。此外，高介电常数、良好的光吸收、高光电导率和小反射率表明双钙钛矿具有用于光伏以外的各种光电应用的潜力。