Issue 20, 2022, Issue in Progress

Exploring the similarity of single-layer covalent organic frameworks using electronic structure calculations

Abstract

Two-dimensional Covalent Organic Frameworks (2D COFs) have attracted considerable interest because of their potential for a broad range of applications. Different combinations of the monomeric units can lead to potentially novel materials with varying physico-chemical properties. In this study, we investigate the electronic properties of various 2D COFs with square lattice topology based on a tight-binding density functional theory approach. We first classify the 2D COFs into different classes according to the degree of π-conjugation. Interestingly, this classification is recovered by using a similarity measure based on specific features of the electronic band-structure of the COFs. Further, we study the effect of aromaticity on the electronic structure of fully-conjugated COFs. Our results show that the conjugation and aromaticity are keys in the electronic band-structure of COFs.

Graphical abstract: Exploring the similarity of single-layer covalent organic frameworks using electronic structure calculations

Supplementary files

Article information

Article type
Paper
Submitted
15 Feb 2022
Accepted
14 Mar 2022
First published
22 Apr 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 12283-12291

Exploring the similarity of single-layer covalent organic frameworks using electronic structure calculations

A. Raptakis, A. Croy, A. Dianat, R. Gutierrez and G. Cuniberti, RSC Adv., 2022, 12, 12283 DOI: 10.1039/D2RA01007K

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