A FIRST-PRINCIPLES INVESTIGATION OF HETEROSTRUCTURES CONSISTING OF HALIDE PEROVSKITE CsPbI3 AND LEAD CHALCOGENIDE FOR OPTOELECTRONIC APPLICATIONS

被引：2

作者：

Su, J. ^{[1
]}

Zhang, L. ^{[1
,2
]}

Qiang, Y. ^{[1
,2
]}

机构：

[1] Nanjing Univ Informat Sci & Technol, Binjiang Coll, Nanjing, Peoples R China

[2] Nanjing Univ Informat Sci & Technol, Sch Chem & Mat Sci, Nanjing, Peoples R China

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2021年 / 62卷 / 05期

基金：

中国国家自然科学基金;

关键词：

halide perovskite; solar cell; lead chalcogenide; PbS; heterostructure; interface; first-principles calculation; SOLAR-CELLS;

D O I：

10.1134/S0022476621050024

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：671 / 677

页数：7

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