Topological Transition in Aromatic and Quinonoid π-Conjugated Polymers Induced by Static Strain,Journal of the American Chemical Society

当前位置： X-MOL 学术 › J. Am. Chem. Soc. › 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.)

Topological Transition in Aromatic and Quinonoid π-Conjugated Polymers Induced by Static Strain
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2024-09-13 , DOI: 10.1021/jacs.4c10064
Rameswar Bhattacharjee ₁ , Miklos Kertesz ₁

Affiliation

A topological quantum phase transition has been identified for the first time for 24 π-conjugated polymers as a function of external longitudinal strain due to a level crossing of the frontier orbitals at the topological phase transition. Topological phase is determined by the presence/absence of edge states. Out of the 24 polymers 15 are traditionally assigned an aromatic character, and 9 are traditionally assigned a quinonoid character. We find that all aromatic ones correspond to the trivial topological phase (Zak invariant, Z₂ = 0), while all of the quinonoid ones to the nontrivial topological phase (Z₂ = 1) replacing the intuitive characterization of aromatic/quinonoid with the physically well-defined Zak invariant. Unique topological phase transition as a function of tensile strain can be achieved for four of the quinonoid ones. Tensile strain in these cases leads to a reduction of the bandgap. We introduced a figure of merit for indicating the efficiency of achievable very small bandgap upon the application of external strain.

中文翻译：

静态应变诱导的芳香族和醌类π共轭聚合物的拓扑转变

由于拓扑相变时前沿轨道的能级交叉，首次确定了 24 π 共轭聚合物的拓扑量子相变作为外部纵向应变的函数。拓扑相位由边缘状态的存在/不存在决定。 24 种聚合物中，15 种传统上被赋予芳香族特征，9 种传统上被赋予醌类特征。我们发现所有芳香族化合物都对应于平凡拓扑相（Zak 不变量， Z ₂ = 0），而所有醌类化合物都对应于非平凡拓扑相（ Z ₂ = 1），用物理上取代芳香族/醌族化合物的直观表征。明确定义的 Zak 不变量。其中四种醌类化合物可以实现作为拉伸应变函数的独特拓扑相变。在这些情况下，拉伸应变会导致带隙减小。我们引入了一个品质因数来指示在施加外部应变时可实现的非常小的带隙的效率。

更新日期：2024-09-13

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南