Abstract

The heterostructure consisting of lead chalcogenide and halide perovskite materials are recently identified as excellent candidates for optoelectronic devices such as solar cells. Several theoretical works are carried out to understand the nanoscopic structures and properties of halide perovskite/lead chalcogenide heterostructures. However, the detailed features of the heterosystems, including the effects of the solute concentration, types of lead chalcogenide, and polaronic states are not investigated. In this manuscript, we employ first-principles calculations to provide an alternative view of the halide perovskite/lead chalcogenide heterostructure, focusing on CsPbI₃ and the molecular size of PbS/PbSe lead chalcogenide. The calculations confirm the constituent concentration and the elemental substitution can be employed to fine tune the optoelectronic properties of halide perovskite/lead chalcogenide heterostructures. This work facilitates the fundamental understanding of the halide perovskite/lead chalcogenide systems toward optoelectronic applications.

中文翻译：

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用于光电应用的由卤化物钙钛矿 CsPbI3 和铅硫族化物组成的异质结构的第一性原理研究

摘要

由硫属元素铅和卤化物钙钛矿材料组成的异质结构最近被确定为光电器件（如太阳能电池）的优秀候选材料。进行了几项理论工作以了解卤化物钙钛矿/铅硫族化物异质结构的纳米结构和性质。然而，没有研究异质系统的详细特征，包括溶质浓度、硫属元素铅的类型和极化状态的影响。在这份手稿中，我们采用第一性原理计算来提供卤化物钙钛矿/铅硫族化物异质结构的另一种观点，重点是 CsPbI ₃以及 PbS/PbSe 硫属元素化铅的分子大小。计算证实了成分浓度和元素取代可用于微调卤化物钙钛矿/铅硫族化物异质结构的光电特性。这项工作促进了对卤化物钙钛矿/铅硫族化物系统对光电应用的基本理解。