Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal-Organic Frameworks: An Exploration of Chemical and Electrical Property Changes
- Authors
- Jeon, Mingyu; Kim, Minhyuk; Lee, Joon-Seok; Kim, Honghui; Choi, Seon-Jin; Moon, Hoi Ri; Kim, Jihan
- Issue Date
- Aug-2023
- Publisher
- AMER CHEMICAL SOC
- Keywords
- metal-organic framework; two-dimensional; stacking mode; potential energy surface map; chemicalproperty; electrical property; host-guestinteraction; band structure
- Citation
- ACS SENSORS, v.8, no.8, pp.3068 - 3075
- Indexed
- SCIE
SCOPUS
- Journal Title
- ACS SENSORS
- Volume
- 8
- Number
- 8
- Start Page
- 3068
- End Page
- 3075
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/189640
- DOI
- 10.1021/acssensors.3c00715
- ISSN
- 2379-3694
- Abstract
- Conductive two-dimensional metal-organic frameworks(2DMOFs) have attracted interest as they induce strong charge delocalizationand improve charge carrier mobility and concentration. However, characterizingtheir stacking mode depends on expensive and time-consuming experimentalmeasurements. Here, we construct a potential energy surface (PES)map database for 36 2D MOFs using density functional theory (DFT)for the experimentally synthesized and non-synthesized 2D MOFs topredict their stacking mode. The DFT PES results successfully predictthe experimentally synthesized stacking mode with an accuracy of 92.9%and explain the coexistence mechanism of dual stacking modes in asingle compound. Furthermore, we analyze the chemical (i.e., host-guestinteraction) and electrical (i.e., electronic structure) propertychanges affected by stacking mode. The DFT results show that the host-guestinteraction can be enhanced by the transition from AA to AB stacking,taking H2S gas as a case study. The electronic band structurecalculation confirms that as AB stacking displacement increases, thein-plane charge transport pathway is reduced while the out-of-planecharge transport pathway is maintained or even increased. These resultsindicate that there is a trade-off between chemical and electricalproperties in accordance with the stacking mode.
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