Effects of metal hybridization on the electronic properties of the metal− organic framework (MOF) Fe-MOF-74 with different Ni content are investigated using the first-principles method with the Heyd−Scuseria−Ernzerhof (HSE06) functional. The hybrid Ni−Fe-MOF-74, named as the monopolar magnetic semiconductor (MMS), is a new type of porous polarization material that can be easily converted to a half-metal. On the basis of our investigation of the effects of Ni content and the hybrid node arrangement on the band gap of the MOF, we found that the interchain Ni−Fe−Fe arrangement with a Ni content of 33−50% is likely the most suitable configuration due to the narrowing of the spin-down band gap to ∼0.62−0.91 eV from 1.38 eV of the pristine Fe-MOF-74. Hybrid nodes can provide an effective way to narrow the electronic band gap of MOFs and to allow easy conversion of MOFs to polarization materials. Our computation also suggests that the pure Ni-MOF-74, with a band gap of 2.10 eV, can serve as a good visible-light photocatalyst.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films