Exploring the similarity of single-layer covalent organic frameworks using electronic structure calculations
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
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.
Details
Original language | English |
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Pages (from-to) | 12283-12291 |
Number of pages | 9 |
Journal | RSC advances |
Volume | 12 |
Issue number | 20 |
Publication status | Published - 22 Apr 2022 |
Peer-reviewed | Yes |
External IDs
ORCID | /0000-0001-8121-8041/work/142240838 |
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