Toward optimal EO response from ONLO chromophores: a statistical mechanics study of optimizing shape
Toward optimal EO response from ONLO chromophores: a statistical mechanics study of optimizing shape
复制标题
ONLO 发色团实现最佳 EO 响应：优化形状的统计力学研究
DOI：
10.1364/josab.33.00e121
复制
发表时间：
2016
影响因子：
1.9
通讯作者：
B. Robinson
中科院分区：
文献类型：
--
作者：
A. F. Tillack;B. Robinson
有机非线性光学(ONLO)生色团是电光器件，尤其是芯片器件中的关键器件。它们有可能拥有与硅基设备兼容的足迹。基于ONLO发色团的材料非常容易加工，是塑料。开发更好的发色团需要研究单个发色团的EO性质有多强，它们在主体材料中的组织有多好，最终它们在整洁的材料中的密度有多大。我们现在评估现有发色团作为整齐材料的表现如何，并与最佳发色团的表现进行比较。通过与理想化结构的比较，考察了这种结构的堆积性质。此外，我们还考虑了如何增加核心发色团以提高有序性和堆积密度，从而提高块状材料的电致发光性能。对于整齐的材料来说，最佳的生色团需要有效地利用其体积；悬挂在发色团核心上的基团可以被设计来改善极化下的整体秩序，但当它们变得太大时，最终会弄巧成拙。添加侧基可以导致所需的化学和物理材料性能，尽管它们不一定改善EO性能。现在，模拟显示了如何战略性地放置吊灯基团以优化EO性能。对理论上的最大EO性能进行了估计，并与假设的和现有的分子进行了比较。这些比较导致了可以应用于分子合成的设计原则。确定局部环境的影响(不仅仅是一般的介电效应)是量子力学/分子力学理论的下一个主要挑战。
Organic nonlinear optical (ONLO) chromophores are key components in electro-optic (EO) devices, particularly on chip. They have the potential to have footprints compatible with silicon-based devices. Materials based on ONLO chromophores are extremely easy to process, being plastics. The development of better chromophores requires the study of how strong the EO properties are of individual chromophores and how well they can be organized in a host material and, ultimately, how densely they can be packed in a neat material. We now assess how well the existing chromophores perform as neat materials and compare with how well the optimal chromophore could perform. By comparison with idealized structures the nature of the packing of such structures is examined. Furthermore, we consider how to augment core chromophores to improve the order and the packing density to improve the EO performance for bulk materials. The optimal chromophore for a neat material requires efficient utilization of its volume; groups pendant to a chromophore core can be designed to improve the overall order under poling, but eventually become self-defeating when they become too large. Adding pendant groups can lead to desired chemical and physical material properties although they may not necessarily improve the EO performance. Now, simulations show how pendant groups can be placed strategically to optimize EO performance. Estimates are developed for the theoretical maximum EO performance and compared to hypothetical and existing molecules. These comparisons lead to design principles that can be applied in molecular synthesis. Determining the effect of local environment (beyond just the general dielectric effect) is the next major challenge for quantum mechanics/molecular mechanics theory.
影响因子：
19.4
作者：
Koeber, Sebastian;Palmer, Robert;Koos, Christian
通讯作者：
Koos, Christian
影响因子：
4.7
作者：
Palmer, Robert;Koeber, Sebastian;Koos, Christian
通讯作者：
Koos, Christian
影响因子：
3.8
作者：
Lauermann, M.;Palmer, R.;Koos, C.
通讯作者：
Koos, C.