Issue 26, 2022

Temperature-dependence of the band gap in the all-inorganic perovskite CsPbI3 from room to high temperatures

Abstract

Understanding the micro-mechanism of the temperature dependence of the band gap in all-inorganic perovskites is of great significance for their optoelectronic and photovoltaic applications in various temperature environments. Herein, based on the recently developed electron-phonon renormalization method, the temperature-dependent band gaps of the optoelectronic perovskite CsPbI3 are studied from 300 K to 750 K (including orthorhombic, tetragonal, and cubic phases). It is found that the temperature-induced structural fluctuation makes the structure of perovskites deviate from the 0 K one, and the corresponding renormalized band gap differs from that at 0 K, especially for the high-temperature cubic phase (e.g., ΔEg is ∼177 meV at 600 K). However, within the temperature range of each CsPbI3 phase, the band gap Eg is enlarged slightly with the increase of temperature (e.g., ΔEg is ∼26 meV from 600 K to 750 K for the cubic phase), showing the insensitivity of the structural fluctuation effect to the temperature change. The reason is that the chemical characters of band edges are determined by PbI3, and due to the strong correlation between Pb and I, the Pb–I bond lengths and Pb–I–Pb bond angles are almost unchanged as the temperature increases. Our work provides a fundamental understanding of the temperature-dependent band gaps in all-inorganic perovskites and shed light on the commercialization of perovskites.

Graphical abstract: Temperature-dependence of the band gap in the all-inorganic perovskite CsPbI3 from room to high temperatures

Supplementary files

Article information

Article type
Paper
Submitted
25 Feb 2022
Accepted
06 Jun 2022
First published
08 Jun 2022

Phys. Chem. Chem. Phys., 2022,24, 16003-16010

Temperature-dependence of the band gap in the all-inorganic perovskite CsPbI3 from room to high temperatures

J. Ning, L. Zheng, W. Lei, S. Wang, J. Xi and J. Yang, Phys. Chem. Chem. Phys., 2022, 24, 16003 DOI: 10.1039/D2CP00940D

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