ArticleThe journal of physical chemistry letters2025
Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure.
Article in The journal of physical chemistry letters, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Proton Reduction Catalyst-Grafted Covalent Organic Frameworks for Visible-Light-Driven Acceptorless Dehydrogenation of Cyclic Amines.Materials (Basel, Switzerland) · 2026Article
- Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis.Materials chemistry frontiers · 2026Article
- Guiding the Design of Multifunctional Covalent Organic Frameworks: High-Throughput Screening of Thermal and Mechanical Properties.Chemistry of materials : a publication of the American Chemical Society · 2025Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Covalent organic frameworks (COFs) are materials of growing interest for electronic applications due to their tunable structures, chemical stability, and layered architectures that support extended π-systems and directional charge transport. While their electronic properties are strongly influenced by the choice of molecular building blocks and the stacking arrangement, experimental control over these features remains limited, and the number of well-characterized COFs is still relatively small. Here, we explore two alternative strategies, hydrostatic pressure and metal intercalation, to tune the electronic structure of COFs. Using periodic density functional theory (DFT) calculations, we show that the band gap of pristine COF-1 decreases by ∼1 eV under compression up to 10 GPa. Metal intercalation induces an even greater reduction, in some cases leading to metallic behavior. We demonstrate that pressure and intercalation offer effective, continuous control over COF electronic properties, providing powerful means to complement and extend conventional design approaches.
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Registered trials
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