Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal-Organic Frameworks: An Exploration of Chemical and Electrical Property Changes
- 주제(키워드) band structure , chemical property , electrical property , host−guest interaction , metal−organic framework , potential energy surface map , stacking mode , two-dimensional
- 등재 SCIE, SCOPUS
- 발행기관 American Chemical Society
- 발행년도 2023
- 총서유형 Journal
- URI http://www.dcollection.net/handler/ewha/000000211754
- 본문언어 영어
- Published As https://doi.org/10.1021/acssensors.3c00715
- PubMed 37524053
초록/요약
Conductive two-dimensional metal-organic frameworks (2D MOFs) have attracted interest as they induce strong charge delocalization and improve charge carrier mobility and concentration. However, characterizing their stacking mode depends on expensive and time-consuming experimental measurements. 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 to predict their stacking mode. The DFT PES results successfully predict the experimentally synthesized stacking mode with an accuracy of 92.9% and explain the coexistence mechanism of dual stacking modes in a single compound. Furthermore, we analyze the chemical (i.e., host-guest interaction) and electrical (i.e., electronic structure) property changes affected by stacking mode. The DFT results show that the host-guest interaction can be enhanced by the transition from AA to AB stacking, taking H2S gas as a case study. The electronic band structure calculation confirms that as AB stacking displacement increases, the in-plane charge transport pathway is reduced while the out-of-plane charge transport pathway is maintained or even increased. These results indicate that there is a trade-off between chemical and electrical properties in accordance with the stacking mode. © 2023 American Chemical Society
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