Dipolar relaxation in thin films of supramolecular stacks of benzenecarboxamides and insights to enhance their ferroelectric characteristics,Physical Chemistry Chemical Physics

当前位置： X-MOL 学术 › Phys. Chem. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Dipolar relaxation in thin films of supramolecular stacks of benzenecarboxamides and insights to enhance their ferroelectric characteristics
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-1-19 , DOI: 10.1039/d0cp05239f
Divya B. Korlepara _{1,

2,

3,

4} , Sundaram Balasubramanian _{1,

2,

3,

4}

Affiliation

The relationship between molecular structure and ferroelectric behaviour of thin films is explored in an all-organic supramolecular polymer material based on benzenecarboxamides, using atomistic molecular dynamics simulations. While increasing the number of amide groups around the phenyl core increases the dipole density of a molecule, increasing the length of the corresponding alkyl groups decreases the same. The interplay between these two contributions displays a rich behaviour on key material characteristics, in particular, the polarisation retention time. The latter is shown to be inversely proportional to the alkyl chain length, a consequence of weaker interactions between macrodipoles of stacks. Polarisation retention time was observed to be the highest in a molecule with five amide groups around the aromatic phenyl core which is explained as due to the large barrier for amide group rotation, which is one of the crucial channels for dipolar relaxation. Simulations also demonstrate that the barrier, however, does not affect the switchability of polarization, upon field reversal.

中文翻译：

苯甲酰胺超分子堆栈薄膜的偶极弛豫及其增强铁电特性的见解

利用原子分子动力学模拟，在基于苯甲酰胺的全有机超分子聚合物材料中探索了薄膜的分子结构与铁电行为之间的关系。尽管增加苯基核周围的酰胺基数量会增加分子的偶极密度，但增加相应烷基的长度也会降低分子的偶极密度。这两种作用之间的相互作用显示出在关键材料特性（尤其是偏振保持时间）上的丰富行为。后者与烷基链长度成反比，这是电池组大偶极子之间相互作用较弱的结果。观察到在芳香族苯基核心周围有五个酰胺基的分子中，极化保留时间最高，这可以解释为归因于酰胺基旋转的障碍很大，这是偶极弛豫的关键通道之一。仿真还表明，在电场反转时，势垒不会影响极化的可切换性。

更新日期：2021-01-26

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11