Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 12, Issue 10, Pages 2699-2704Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c00263
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Funding
- Swiss National Science Foundation [200020-185092]
- NCCR MUST
- Sinergia grant EPISODE
- Royal Society University Research Fellowship
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This study investigates the molecular origin of the asymmetric low-temperature photoluminescence spectra of CsPbBr3 through a combination of theory and experiments, revealing that the local dipole moment of Cs+ in off-center positions between PbBr6 octahedra contributes to this phenomenon. The gradual loss of ordering in Cs+ position with increasing temperature drives the formation of tetragonal-like arrangements within the orthorhombic lattice.
CsPbBr3 has received wide attention due to its superior emission yield and better thermal stability compared to other organic-inorganic lead halide perovskites. In this study, through an interplay of theory and experiments, we investigate the molecular origin of the asymmetric low-temperature photoluminescence spectra of CsPbBr3. We conclude that the origin of this phenomenon lies in a local dipole moment (and the induced Stark effect) due to the preferential localization of Cs+ in either of two off-center positions of the empty space between the surrounding PbBr6 octahedra. With increasing temperature, Cs+ ions are gradually occupying positions closer and closer to the center of the cavities. The gradual loss of ordering in the Cs+ position with increasing temperature is the driving force for the formation of tetragonal-like arrangements within the orthorhombic lattice.
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