Revisiting the thermal decomposition mechanism of MAPbI3.
Phys Chem Chem Phys
; 26(26): 17999-18005, 2024 Jul 03.
Article
em En
| MEDLINE
| ID: mdl-38894597
ABSTRACT
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
China