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Large Single Crystals of Two-Dimensional ?-Conjugated Metal-Organic Frameworks via Biphasic Solution-Solid Growth.

ABSTRACT: Two-dimensional (2D) ?-conjugated metal-organic frameworks (?MOFs) are a new class of designer electronic materials that are porous and tunable through the constituent organic molecules and choice of metal ions. Unlike typical MOFs, 2D ?MOFs exhibit high conductivity mediated by delocalized ?-electrons and have promising applications in a range of electrical devices as well as exotic physical properties. Here, we develop a growth method that generates single-crystal plates with lateral dimensions exceeding 10 ?m, orders of magnitude bigger than previous methods. Synthesis of large single crystals eliminates a significant impediment to the fundamental characterization of the materials, allowing determination of the intrinsic conductivity and mobility along the 2D plane of ?MOFs. A representative 2D ?MOF, Ni-CAT-1, exhibits a conductivity of up to 2 S/cm, and Hall measurement reveals the origin of the high conductivity. Characterization of crystalline 2D ?MOFs creates the foundation for developing electronic applications of this promising and highly diverse class of materials.

SUBMITTER: Ha DG

PROVIDER: S-EPMC7844853 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Large Single Crystals of Two-Dimensional π-Conjugated Metal-Organic Frameworks via Biphasic Solution-Solid Growth.

Ha Dong-Gwang DG Rezaee Mehdi M Han Yimo Y Siddiqui Saima A SA Day Robert W RW Xie Lilia S LS Modtland Brian J BJ Muller David A DA Kong Jing J Kim Philip P Dincă Mircea M Baldo Marc A MA

ACS central science 20201208 1

Two-dimensional (2D) π-conjugated metal-organic frameworks (πMOFs) are a new class of designer electronic materials that are porous and tunable through the constituent organic molecules and choice of metal ions. Unlike typical MOFs, 2D πMOFs exhibit high conductivity mediated by delocalized π-electrons and have promising applications in a range of electrical devices as well as exotic physical properties. Here, we develop a growth method that generates single-crystal plates with lateral dimension ...[more]

PMID: 33532573

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Project description:We use first-principles calculations to show that the square symmetry of two-dimensional (2D) metal-organic frameworks (MOFs) made from octaamino-substituted phthalocyanines and square planar Ni2+ ions, which enable strong conjugation of π electrons, has a critical impact on the magnetic properties of the lattice. In particular, we predict the unexpected emergence of a rare high-temperature ferromagnetic half-metallic ground state in one case. Among charge neutral MOFs made from (2,3,9,10,16,17,23,24)-octaiminophthalocyanine (OIPc) metallated with divalent first-row transition metal ions (M-OIPc; M = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) and connected through square planar Ni-bisphenylenediimine moieties, NiMn-OIPc exhibits a half-metallic and ferromagnetic ground state with a large exchange energy resulting from the unique strong hybridization between the d/π orbitals of Mn, the Pc ring, and the Ni-bisphenylenediimine nodes. Notably, we show that for NiMn-OIPc there is a considerable difference between the ferromagnetic ordering temperature (Tc) predicted by a 2D Ising model, which exceeds 600 K, and a Tc of 170 K predicted by our more realistic Monte Carlo simulation that includes magnetic anisotropy. Critically, our simulations adopt two spin models that incorporate magnetic anisotropy in the form of exchange anisotropy and single-ion anisotropy. We further show that in the bulk, 2D layers of NiMn-OIPc adopt a slipped-parallel stacking configuration, and exhibit interlayer magnetic coupling that is sensitive to the relative in-plane displacement between adjacent layers. These results highlight the critical role of magnetic anisotropy in modeling the properties of 2D magnetic systems. More generally, it demonstrates that strong hybridization between open-shell ions and delocalized aromatic π systems with appropriate symmetry, combined with large magnetic anisotropy, will be an effective design strategy to realize ferromagnetic 2D MOFs with high Tc.

Dataset Information

Large Single Crystals of Two-Dimensional ?-Conjugated Metal-Organic Frameworks via Biphasic Solution-Solid Growth.

Publications

Large Single Crystals of Two-Dimensional π-Conjugated Metal-Organic Frameworks via Biphasic Solution-Solid Growth.

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