Crystalline assembly of perylene in metal-organic framework thin film: J-aggregate or excimer? Insight into the electronic structure

Kozlowska Mariana; Pramudya Yohanes; Jakoby Marius; Heidrich Shahriar; Pan Liuyang; Richards Bryce S.; Howard Ian A.; Woell Christof; Haldar Ritesh; Wenzel Wolfgang

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Crystalline assembly of perylene in metal-organic framework thin film: J-aggregate or excimer? Insight into the electronic structure

机译：金属有机框架薄膜晶体的结晶组装薄膜：J-骨料或准分子？洞察电子结构

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The spatial orientation of chromophores defines the photophysical and optoelectronic properties of a material and serves as the main tunable parameter for tailoring functionality. Controlled assembly for achieving a predefined spatial orientation of chromophores is rather challenging. Metal-organic frameworks (MOFs) are an attractive platform for exploring the virtually unlimited chemical space of organic components and their self-assembly for device optimization. Here, we demonstrate the impact of interchromophore interactions on the photophysical properties of a surface-anchored MOF (SURMOF) based on 3,9-perylenedicarboxylicacid linkers. We predict the structural assembly of the perylene molecules in the MOF via robust periodic density functional theory calculations and discuss the impact of unit topology and pi-pi interaction patterns on spectroscopic and semiconducting properties of the MOF films. We explain the dual nature of excited states in the perylene MOF, where strong temperature-modulated excimer emission, enhanced by the formation of perylene J-aggregates, and low stable monomer emission are observed. We use band-like and hopping transport mechanisms to predict semiconducting properties of perylene SURMOF-2 films as a function of inter-linker interactions, demonstrating both p-type and n-type conduction mechanisms. Hole carrier mobility up to 7.34 cm(2)Vs(-1)is predicted for the perylene SURMOF-2. The results show a promising pathway towards controlling excimer photophysics in a MOF while controlling charge carrier mobility on the basis of a predictive model.

机译：发色团的空间方向定义了材料的光物理和光电特性，并作为裁剪功能的主要可调参数。实现发色团预定空间方向的受控组装是相当具有挑战性的。金属有机框架（MOF）是一个极具吸引力的平台，可用于探索有机组件的几乎无限的化学空间及其用于设备优化的自组装。在这里，我们展示了基于3,9-苝二羧酸连接体的表面锚定MOF（SURMOF）的色间相互作用对光物理性质的影响。我们通过稳健的周期密度泛函理论计算预测了苝分子在MOF中的结构组装，并讨论了单元拓扑和π-π相互作用模式对MOF薄膜光谱和半导体性质的影响。我们解释了苝MOF中激发态的双重性质，其中观察到强烈的温度调制准分子发射，通过苝J聚集体的形成而增强，以及低稳定单体发射。我们使用类带和跳跃传输机制来预测苝SURMOF-2薄膜的半导体性质，作为交联剂相互作用的函数，证明了p型和n型传导机制。对于苝SURMOF-2，预计空穴载流子迁移率高达7.34 cm（2）Vs（-1）。结果表明，在MOF中控制准分子光物理，同时根据预测模型控制电荷载流子迁移率是一条很有前途的途径。

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来源
《Journal of Physics. Condensed Matter》 |2021年第3期|共9页
作者
Kozlowska Mariana; Pramudya Yohanes; Jakoby Marius; Heidrich Shahriar; Pan Liuyang; Richards Bryce S.; Howard Ian A.; Woell Christof; Haldar Ritesh; Wenzel Wolfgang;
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作者单位

Karlsruhe Inst Technol Inst Nanotechnol Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Nanotechnol Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Microstruct Technol Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Nanotechnol Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Funct Interfaces Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Microstruct Technol Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Microstruct Technol Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Funct Interfaces Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Funct Interfaces Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

Karlsruhe Inst Technol Inst Nanotechnol Hermann von Helmholtz Pl 1 D-76344 Eggenstein Leopoldshafen Germany;

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正文语种 eng
中图分类物质分子运动论;
关键词
surface anchored metal--organic framework; exciton coupling; density functional theory; photophysics;

机译：表面锚定金属 - 有机框架;激子耦合;密度函数理论;表格;

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6. Self-assembly of multi-stranded perylene dye J-aggregates in columnar liquid-crystalline phases [J] . Stefanie Herbst, Bartolome Soberats, Pawaret Leowanawat, Nature Communications . 2018,第1期

机译：柱状液晶相中多链per染料J-聚集体的自组装
7. Surface-Mounted Metal-Organic Frameworks: Crystalline and Porous Molecular Assemblies for Fundamental Insights and Advanced Applications [J] . LarsHeinke, ChristofWöll Advanced Materials . 2019,第26期

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8. Surface-Mounted Metal-Organic Frameworks: Crystalline and Porous Molecular Assemblies for Fundamental Insights and Advanced Applications [J] . LarsHeinke, ChristofWöll Advanced Materials . 2019,第26期

机译：表面安装的金属有机框架：晶体学和多孔分子组装的基础知识和先进应用
9. Control of molecular alignment and electrochromism in the mixed conductor thin films produced by liquid crystalline perylene bisimide derivatives [C] . Masahiro Funahashi, Shunsuke Takaoka 日本化学会春季年会講演予稿集 . 2018

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10. Crystalline silicon thin films for thin-film transistor applications via excimer laser irradiation. [D] . Sposili, Robert Stephen. 2001

机译：通过准分子激光辐照用于薄膜晶体管的晶体硅薄膜。
11. Self-assembly of multi-stranded perylene dye J-aggregates in columnar liquid-crystalline phases [O] . Stefanie Herbst, Bartolome Soberats, Pawaret Leowanawat, -1

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12. Influence of deposition parameters on morphology, growth and structure of crystalline and amorphous organic thin films : (the case of perylene and alpha-NPD) [O] . Niyamakom Phenwisa 2008

机译：沉积参数对晶体和非晶有机薄膜的形态，生长和结构的影响：（ of和α-NPD的情况）
13. Formation of Crystalline-Silicon Islands for Thin-Film Transistors by Excimer-Laser Induced Lateral Growth. [R] . van der Wilt, P. C. 2003

机译：用准分子激光诱导侧向生长形成薄膜晶体管的晶硅岛。

Crystalline assembly of perylene in metal-organic framework thin film: J-aggregate or excimer? Insight into the electronic structure

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