Exploring the similarity of single-layer covalent organic frameworks using electronic structure calculations
Raptakis A, Croy A, Dianat A, Gutierrez R, Cuniberti G (2022)
Publication Type: Journal article
Publication year: 2022
Journal
Book Volume: 12
Pages Range: 12283-12291
Journal Issue: 20
DOI: 10.1039/d2ra01007k
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.
Involved external institutions
Germany (DE)How to cite
APA:
Raptakis, A., Croy, A., Dianat, A., Gutierrez, R., & Cuniberti, G. (2022). Exploring the similarity of single-layer covalent organic frameworks using electronic structure calculations. RSC Advances, 12(20), 12283-12291. https://doi.org/10.1039/d2ra01007k
MLA:
Raptakis, Antonios, et al. "Exploring the similarity of single-layer covalent organic frameworks using electronic structure calculations." RSC Advances 12.20 (2022): 12283-12291.
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