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Pressure-induced bandgap engineering of lead-free halide double perovskite (NH4)2SnBr6†
Jiaxiang Wang,Lingrui Wang,Sheng Jiang
Physical Chemistry Chemical Physics Pub Date : 08/13/2021 00:00:00 , DOI:10.1039/D1CP03267D
Abstract

Lead-free halide double perovskites (HDPs) have recently been proposed as potential stable and environment-friendly alternatives to lead-based halide perovskites. Bandgap engineering plays a vital role in the optoelectronic applications of HDP materials. In this study, methods combining high-pressure techniques with density functional theory calculations were employed to implement the bandgap engineering of a classic HDP-based (NH4)2SnBr6. Under high pressure, (NH4)2SnBr6 exhibits a redshift of the bandgap with increasing pressure up to 6.3 GPa and a sudden blueshift up to 20.2 GPa, followed by a redshift at higher pressures, which is relevant to the cubic–tetragonal phase transition, direct–indirect transition, and amorphization, respectively. Our results enrich the understanding of the structural–optical properties of (NH4)2SnBr6 and reveal the special role of NH4+ cations in pressure-induced bandgap engineering, thus providing important information for application in optoelectronic devices and helping to design ideal materials with higher efficiency.

Graphical abstract: Pressure-induced bandgap engineering of lead-free halide double perovskite (NH4)2SnBr6
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