2024/07/03 by Alejandro Garrote-Márquez, Lucas Lodeiro, Garrote-Márquez, Alejandro +9 · 1 citation
Chemistry · Engineering · Materials Science · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #Solid-state spectroscopy and crystallography #Spectroscopy and Laser Applications
paper · pdf · doi:10.48550/arxiv.2407.03244
openalex publication_date 2024/07/03 · openalex created_date 2024/07/06 · openalex updated_date 2026/07/28
The structures and properties of organic-inorganic perovskites are influenced by the hydrogen bonding between the organic cations and the inorganic octahedral networks. This study explores the dynamics of hydrogen bonds in CH3NH3PbBr3 across a temperature range from 70 K to 350 K, using molecular dynamics simulations with machine-learning force fields. The results indicate that the lifetime of hydrogen bonds decreases with increasing temperature from 7.6 ps (70 K) to 0.16 ps (350 K), exhibiting Arrhenius-type behaviour. The geometric conditions for hydrogen bonding, which include bond lengths and angles, maintain consistency across the full temperature range. The relevance of hydrogen bonds for the vibrational states of the material is also evidenced through a detailed analysis of the vibrational power spectra, demonstrating their significant effect on the physical properties for this class of perovskites.