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arXiv 2302.01767cond-mat.mtrl-sciphysics.optics
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探索由手性金属有机框架材料制成的功能光子器件的多尺度计算方法

Exploring Functional Photonic Devices made from a Chiral Metal-Organic Framework Material by a Multiscale Computational Method

Benedikt Zerulla, Chun Li, Dominik Beutel, Simon Oßwald, Christof Holzer, Jochen Bürck, Stefan Bräse, Christof Wöll, Ivan Fernandez-Corbaton, Lars Heinke, Carst… 展开作者

Benedikt Zerulla, Chun Li, Dominik Beutel, Simon Oßwald, Christof Holzer, Jochen Bürck, Stefan Bräse, Christof Wöll, Ivan Fernandez-Corbaton, Lars Heinke, Carsten Rockstuhl, Marjan Krstić

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AI总结：

本研究提出一种多尺度计算方法，结合量子化学与光学模拟，用于设计由手性MOF（UiO-67-BINOL）制成的功能光子器件，并通过实验数据验证，探索其手性光学性质。

摘要：

电子圆二色性是一种重要的光学现象，可提供对手性分子材料的深入见解。另一方面，金属有机框架（MOFs）是一类新型的结晶性多孔薄膜材料，通过精心选择其构筑单元，可定制其化学和物理性质。将当代材料研究的这两个方面相结合，并将手性分子整合到MOFs中，有望实现具有前所未有的功能的器件。然而，考虑到在材料选择和可能结构化薄膜的几何细节方面近乎无限的自由度，我们迫切需要以同样强大的建模技术来补充先进的实验方法。最值得注意的是，这些建模技术必须应对材料和器件尺寸范围从埃到毫米的挑战。为满足这一需求，我们概述了一种计算工作流程，该流程无缝结合了量子化学方法以捕获单个分子的性质，以及光学模拟以捕获由这些分子材料制成的功能器件的性质。我们专注于手性性质，并将我们的工作应用于UiO-67-BINOL MOFs，已有实验数据可用于基准测试我们的模拟结果，并探索由该手性材料制成的腔体和超表面的光学性质。

英文摘要：

Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal-organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide tailor-made chemical and physical properties by carefully selecting their building units. Combining these two aspects of contemporary material research and integrating chiral molecules into MOFs promises devices with unprecedented functionality. However, considering the nearly unlimited degrees of freedom concerning the choice of materials and the geometrical details of the possibly structured films, we urgently need to complement advanced experimental methods with equally strong modeling techniques. Most notably, these modeling techniques must cope with the challenge that the material and devices thereof cover size scales from Ångströms to mm. In response to that need, we outline a computational workflow that seamlessly combines quantum chemical methods to capture the properties of individual molecules with optical simulations to capture the properties of functional devices made from these molecular materials. We concentrate on chiral properties and apply our work to UiO-67-BINOL MOFs, for which experimental results are available to benchmark the results of our simulations and explore the optical properties of cavities and metasurfaces made from that chiral material.

机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。

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