Condensed Matter > Materials Science
[Submitted on 26 Sep 2022 (v1), last revised 27 Sep 2022 (this version, v2)]
Title:Hybrid nano-domain structures of organic-inorganic perovskites from molecule-cage coupling effects
View PDFAbstract:In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we employed Deep Potential molecular dynamics (DPMD), a large-scale MD simulation scheme with DFT accuracy, to study $\mathrm{FA/MAPbI_3}$ hybrid perovskites. A spontaneous hybrid nano-domain behavior, namely multiple molecular rotation nano-domains embedded into a single $\mathrm{[PbI_6]^{4-}}$ octahedra rotation domain, was firstly discovered at low temperatures. The behavior originates from the interplay between the long range order of molecular rotation and local lattice deformation, and clarifies the puzzling diffraction patterns of $\mathrm{FAPbI_3}$ at low temperatures. Our work provides new insights into the structural characteristics and stability of hybrid perovskite, as well as new ideas for the structural characterization of organic-inorganic coupled systems.
Submission history
From: Ping Tuo [view email][v1] Mon, 26 Sep 2022 06:25:00 UTC (3,143 KB)
[v2] Tue, 27 Sep 2022 13:15:13 UTC (3,143 KB)
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