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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.

SUBMITTER: Raptakis A

PROVIDER: S-EPMC9027257 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

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

Raptakis Antonios A Croy Alexander A Dianat Arezoo A Gutierrez Rafael R Cuniberti Gianaurelio G

RSC advances 20220422 20

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 a ...[more]

PMID: 35480357

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