Revisiting the thermal decomposition mechanism of MAPbI3

The thermal stability of MAPbI3 poses a challenge for the industry. To overcome this limitation, a thorough investigation of MAPbI3 is necessary. In this work, thermal gravimetric analysis (TGA) and Fourier transform infrared (FTIR) spectroscopy were conducted to identify the thermal decomposition p...

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Published in:Physical chemistry chemical physics : PCCP 2024-07, Vol.26 (26), p.17999-18005
Main Authors: Yang, Weijie, Shi, Ruiyang, Lu, Huan, Liu, Kailong, Qingqi Yan, Bai, Yang, Ding, Xunlei, Li, Hao, Gao, Zhengyang
Format: Article
Language:English
Subjects:
Ammonia
Decomposition
Density functional theory
Fourier transforms
Infrared analysis
Surface stability
Thermal analysis
Thermal decomposition
Thermal stability
Thermogravimetric analysis
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container_issue 26
container_start_page 17999
container_title Physical chemistry chemical physics : PCCP
container_volume 26
creator Yang, Weijie
Shi, Ruiyang
Lu, Huan
Liu, Kailong
Qingqi Yan
Bai, Yang
Ding, Xunlei
Li, Hao
Gao, Zhengyang
description The thermal stability of MAPbI3 poses a challenge for the industry. To overcome this limitation, a thorough investigation of MAPbI3 is necessary. In this work, thermal gravimetric analysis (TGA) and Fourier transform infrared (FTIR) spectroscopy were conducted to identify the thermal decomposition products of MAPbI3, which were found to be CH3I, NH3, and PbI2. In situ X-ray diffraction (XRD) measurements were then performed in the temperature range from 300 to 700 K, which revealed the significant decomposition of the (110), (220), and (310) surfaces of MAPbI3 between 550 and 600 K. Density functional theory (DFT) calculations demonstrated that the (220) surface exhibited the highest stability. Additionally, the transition states of thermal decomposition showed that the energy barrier for the decomposition of the (110) surface was 2.07 eV. Our combined experimental and theoretical results provide a better understanding of the thermal decomposition mechanism of MAPbI3, providing valuable theoretical support for the design of long-term stable devices.
doi_str_mv 10.1039/d4cp01318b
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subjects Ammonia
Decomposition
Density functional theory
Fourier transforms
Infrared analysis
Surface stability
Thermal analysis
Thermal decomposition
Thermal stability
Thermogravimetric analysis
title Revisiting the thermal decomposition mechanism of MAPbI3
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