拓扑(电路)
化学
密度泛函理论
共价键
共价有机骨架
拓扑序
计算化学
纳米技术
化学物理
材料科学
有机化学
物理
数学
量子力学
量子
组合数学
作者
Xiaojuan Ni,Huaqing Huang,Jean‐Luc Brédas
摘要
The ability to design and control the chemical characteristics of covalent organic frameworks (COFs) offers a new avenue for the development of functional materials, especially with respect to topological properties. Based on density functional theory calculations, by varying the core units through the choice of bridging groups [O, C═O, CH2, or C(CH3)2] and the linker units [acetylene, diacetylene, or benzene], we have designed heterotriangulene-based COFs that are predicted to be two-dimensional higher-order topological insulators (TIs). The higher-order TI characteristics of these COFs are identified via their topological invariants and the presence of in-gap topological corner modes and gapped edge states. The frontier molecular orbital energies of the building moieties play an important role in determining the size of the higher-order TI gap, which we find to be highly dependent on linker units. We also examined the deposition of the COFs on a boron nitride substrate to assess the feasibility of experimental observation of a higher-order TI phase in the organic layer. This work thus provides new insights into heterotriangulene-based COFs and guidance for the exploration of purely organic topological materials.
科研通智能强力驱动
Strongly Powered by AbleSci AI