Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal-Organic Frameworks: An Exploration of Chemical and Electrical Property Changes

Mingyu Jeon, Minhyuk Kim, Joon Seok Lee, Honghui Kim, Seon Jin Choi, Hoi Ri Moon, Jihan Kim

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)3068-3075
Number of pages8
JournalACS Sensors
Volume8
Issue number8
DOIs
StatePublished - 25 Aug 2023

Bibliographical note

Publisher Copyright:
© 2023 American Chemical Society

Keywords

  • band structure
  • chemical property
  • electrical property
  • host−guest interaction
  • metal−organic framework
  • potential energy surface map
  • stacking mode
  • two-dimensional

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