论文标题
来自分子笼耦合效应的有机无机钙钛矿的混合纳米域结构
Hybrid nano-domain structures of organic-inorganic perovskites from molecule-cage coupling effects
论文作者
论文摘要
在杂化钙钛矿中，有机分子和无机框架具有独特的静态和动态特征。他们的耦合将导致前所未有的现象，这些现象吸引了广泛的研究兴趣。在本文中，我们采用了具有DFT精度的大型MD模拟方案的深度潜在分子动力学（DPMD），以研究$ \ mathrm {fa/mapbi_3} $ hybrid perovskites。自发的混合纳米域行为，即嵌入单个$ \ mathrm {[PBI_6]^{4 - }} $ contahedra旋转域中的多个分子旋转纳米域，首先在低温下发现。该行为源于分子旋转的远程和局部晶格变形之间的相互作用，并在低温下阐明了$ \ mathrm {fapbi_3} $的令人困惑的衍射模式。我们的工作为混合钙钛矿的结构特征和稳定性提供了新的见解，以及有关有机无机耦合系统的结构表征的新想法。
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.
