- Authors
- Andres Ortega-Guerrero
- Dr. Hafeesudeen SahabudeenTechnische Universität Dresden, Fakultät Chemie und Lebensmittelchemie, Professur für Molekulare Funktionsmaterialien
- Alexander CroyTechnische Universität Dresden, Fakultät Maschinenwesen, Institut für Werkstoffwissenschaft, Professur für Materialwissenschaft und Nanotechnik
- Arezoo Dianat
- Dr. Renhao Dong
- Prof. Dr. Xinliang Feng
- Prof. Dr. Gianaurelio Cuniberti
- title
- Multiscale Modeling Strategy of 2D Covalent Organic Frameworks Confined at an Air–Water Interface
- Please use the following URL when quoting:
- https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-801536
- original0000000000000
- ACS Applied Materials & Interfaces
Erscheinungsjahr: 2021
Jahrgang: 13
Heft: 22
Seiten: 26411-26420
E-ISSN: 1944-8252 - publication_date
- 2021
- Abstract (EN)
- Two-dimensional covalent organic frameworks (2D COFs) have attracted attention as versatile active materials in many applications. Recent advances have demonstrated the synthesis of monolayer 2D COF via an air–water interface. However, the interfacial 2D polymerization mechanism has been elusive. In this work, we have used a multiscale modeling strategy to study dimethylmethylene-bridged triphenylamine building blocks confined at the air–water interface to form a 2D COF via Schiff-base reaction. A synergy between the computational investigations and experiments allowed the synthesis of a 2D-COF with one of the linkers considered. Our simulations complement the experimental characterization and show the preference of the building blocks to be at the interface with a favorable orientation for the polymerization. The air–water interface is shown to be a key factor to stabilize a flat conformation when a dimer molecule is considered. The structural and electronic properties of the monolayer COFs based on the two monomers are calculated and show a semiconducting nature with direct bandgaps. Our strategy provides a first step toward the in silico polymerization of 2D COFs at air–water interfaces capturing the initial steps of the synthesis up to the prediction of electronic properties of the 2D material.
- otherVersion00000
- Link zum Artikel der zuerst in der Zeitschrift 'ACS Applied Materials & Interfaces' erschienen ist.
DOI: 10.1021/acsami.1c05967 - Keywords (DE)
- Multiskalen-Modellierungsstrategie, 2D kovalente organische Gerüste, Luft-Wasser-Grenzfläche
- Keywords (EN)
- Multiscale Modeling Strategy, 2D Covalent Organic Frameworks, Air–Water Interface
- Classification (DDC)
- 540
- 600
- Publishing house
- American Chemical Society, Washington, D.C.
- Project sponsoring
- European Commission (EC)
H2020 | MSCA-ITN-ETN
Bottom-Up generation of atomicalLy precise syntheTIc 2D MATerials for high performance in energy and Electronic applications – A multi-site innovative training action (ULTIMATE)
ID: 813036
European Commission (EC)
H2020 | ERC | ERC-STG
Development of Functional Conjugated Two-Dimensional Metal-Organic Frameworks (FC2DMOF)
ID: 852909
Deutsche Forschungsgemeinschaft (DFG)
Optische Sensorik und Energietransfer in lumineszierenden und leitfähigen COORNET Gemischt-Matrix-Membranen (SPP 1928)
ID: 434440165
European Commission (EC)
H2020 | SGA-RIA
Graphene Flagship Core Project 3 (GrapheneCore3)
ID: 881603
European Commission (EC)
H2020 | ERC | ERC-COG
Development of Thiophene Based Conjugated Polymers in Two Dimensions (T2DCP)
ID: 819698
Deutsche Forschungsgemeinschaft (DFG)
Sonderforschungsbereiche
Chemie der synthetischen zweidimensionalen Materialien (CRC1415)
ID: 417590517 - version
- angenommene Version / Postprint / Autorenversion
- URN Qucosa
- urn:nbn:de:bsz:14-qucosa2-801536
- Qucosa date of publication
- 26.07.2022
- Document type
- article
- Document language
- English
- licence