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Updated: Aug 5, 2026
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Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
Published on: May 12, 2023
Ligand-Controlled Valley and Spin Properties in Ni-Based Two-Dimensional Metal-Organic Frameworks
Nafiseh Falsafi1, Saeed H Abedinpour2, Fariba Nazari1,3
1Department of Chemistry, Institute for Advanced Studies in Basic Sciences, Zanjan 45137-66731, Iran.
Summary
Ligand substitution in 2D metal-organic frameworks (MOFs) creates tunable topological states. These novel materials exhibit controllable electronic properties, paving the way for advanced electronic applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Two-dimensional metal-organic frameworks (MOFs) offer tunable properties.
- Understanding the interplay of various degrees of freedom is crucial for designing novel electronic materials.
Purpose of the Study:
- Investigate the impact of ligand substitution on the topological properties of Ni3C12X12 (X = O, S, Se) 2D MOFs.
- Explore the roles of charge, orbital, lattice, valley, and porosity in dictating material behavior.
Main Methods:
- First-principles calculations based on density functional theory (DFT).
- Analysis of ligand configuration (cis-like, trans-like, homogeneous) and substitution levels.
- Examination of Fermi level shifts, spin-orbit coupling, and Berry curvature.
Main Results:
- Modulating charge degrees of freedom induces nontrivial topological features.
- Cis-like structures exhibit valley Hall effects and spin splitting due to broken inversion symmetry.
- Trans-like structures maintain topological properties like quantized spin Hall conductivity under doping, with potential transitions to metallic phases.
Conclusions:
- Ligand substitution in 2D MOFs provides a powerful route to engineer topological electronic states.
- The interplay of multiple degrees of freedom allows for fine-tuning of material properties.
- These findings suggest potential applications in next-generation electronic devices.
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