Ligand engineering in Cu(ii ) paddle wheel metal–organic frameworks for enhanced semiconductivity
| Autor: | Aron Walsh, Matthias J. Golomb, Joaquín Calbo, Jessica K. Bristow |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Technology
Energy & Fuels Materials Science Materials Science Multidisciplinary 02 engineering and technology Electronic structure 0915 Interdisciplinary Engineering 010402 general chemistry 01 natural sciences ENERGY Paddle wheel ELECTRICAL-CONDUCTIVITY General Materials Science 0912 Materials Engineering Electronic band structure Lone pair Science & Technology Chemistry Physical Renewable Energy Sustainability and the Environment business.industry Ligand 0303 Macromolecular and Materials Chemistry General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Chemistry Semiconductor Chemical physics Physical Sciences Density functional theory Metal-organic framework 0210 nano-technology business STORAGE |
| Zdroj: | Journal of Materials Chemistry A. 8:13160-13165 |
| ISSN: | 2050-7496 2050-7488 |
| DOI: | 10.1039/d0ta04466k |
| Popis: | We report the electronic structure of two metal-organic frameworks (MOFs) with copper paddle wheel nodes connected by a N2(C2H4)3 (DABCO) ligand with accessible nitrogen lone pairs. The coordination is predicted, from first-principles density functional theory, to enable electronic pathways that could facilitate charge carrier mobility. Calculated frontier crystal orbitals indicate extended electronic communication in DMOF-1, but not in MOF-649. This feature is confirmed by bandstructure calculations and effective masses of the valence band egde. We explain the origin of the frontier orbitals of both MOFs based on the energy and symmetry alignment of the underlying building blocks. The effects of doping on the bandstructure of MOF-649 are considered. Our findings highlight DMOF-1 as a potential semiconductor with 1D charge carrier mobility along the framework |
| Databáze: | OpenAIRE |
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