ResearchGateExploring the similarity of single-layer covalent organic frameworks using electronic structure calculations
RSC Advances 12, 12283 (2022).
A. Raptakis, A. Croy, A. Dianat, R. Gutierrez, and G. Cuniberti.
https://doi.org/10.1039/d2ra01007k

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.

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ResearchGateExploring the similarity of single-layer covalent organic frameworks using electronic structure calculations
RSC Advances 12, 12283 (2022).
A. Raptakis, A. Croy, A. Dianat, R. Gutierrez, and G. Cuniberti.
https://doi.org/10.1039/d2ra01007k

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.

Cover
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Involved Scientists