Two-dimensional magnetic metal–organic frameworks with the Shastry-Sutherland lattice

Zhang, L.; Zhang, Lizhi; Zheng, Qing‐Rong; Hu, Ming; Yan, Qing‐Bo; Su, Gang

doi:10.1039/c9sc03816g

Cited by 29 publications

(24 citation statements)

References 53 publications

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“…In spin polarized materials, the DOS representation may be further partitioned by spin; the spin-refined DOS plot of a Mn 3 (HTB) 2 (HTB = hexathiobenzene) monolayer reveals that the material is a “half-metal” with a band gap of 1.54 eV in one spin channel with metallic bands in the other, Figure . Similar behavior was identified for Mn(II)-PBP (PBP = 5,5′-bis(4-pyridyl)(2,2′-bipirimidine)) . This knowledge is valuable because the spin bias afforded by the high degree of spin-splitting is advantageous for spintronic devices that require precise control over electron dipole orientation…”

Section: Mofs As Extended Solidsmentioning

confidence: 66%

Electronic Structure Modeling of Metal–Organic Frameworks

et al. 2020

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Owing to their molecular building blocks, yet highly crystalline nature, metal−organic frameworks (MOFs) sit at the interface between molecule and material. Their diverse structures and compositions enable them to be useful materials as catalysts in heterogeneous reactions, electrical conductors in energy storage and transfer applications, chromophores in photoenabled chemical transformations, and beyond. In all cases, density functional theory (DFT) and higher-level methods for electronic structure determination provide valuable quantitative information about the electronic properties that underpin the functions of these frameworks. However, there are only two general modeling approaches in conventional electronic structure software packages: those that treat materials as extended, periodic solids, and those that treat materials as discrete molecules. Each approach has features and benefits; both have been widely employed to understand the emergent chemistry that arises from the formation of the metal−organic interface. This Review canvases these approaches to date, with emphasis placed on the application of electronic structure theory to explore reactivity and electron transfer using periodic, molecular, and embedded models. This includes (i) computational chemistry considerations such as how functional, k-grid, and other model variables are selected to enable insights into MOF properties, (ii) extended solid models that treat MOFs as materials rather than molecules, (iii) the mechanics of cluster extraction and subsequent chemistry enabled by these molecular models, (iv) catalytic studies using both solids and clusters thereof, and (v) embedded, mixed-method approaches, which simulate a fraction of the material using one level of theory and the remainder of the material using another dissimilar theoretical implementation.

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Section: Mofs As Extended Solidsmentioning

confidence: 66%

Electronic Structure Modeling of Metal–Organic Frameworks

et al. 2020

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“…Despite the vast number of reports on 3D, bulk MOFs, synthesis and characterization of 2D, single layer MOFs are much more limited. [1][2][3] Intrinsic 2D MOFs are expected to attract increasing attention since they are anticipated to possess exotic electronic properties, such as high electrical conductivity, [4][5][6][7][8] superconductivity, [9,10] topologically non-trivial band structure, [11][12][13][14][15][16][17] halfmetallic ferromagnetism, [18][19][20][21] and quantum spin liquids. [22] To isolate their intrinsic electronic properties from the substrate, synthesis of 2D MOFs on inert surfaces, such as graphene, other van der Waals layered materials, and bulk insulators, is highly desired.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Local Probe Gating of a Monolayer Metal‐Organic Framework

Yan

Silveira

Alldritt

et al. 2021

Adv Funct Materials

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Achieving large-area uniform 2D metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step toward future applications in electronic devices. Here a 2D monolayer Cu-dicyanoanthracene MOF with long-range order is successfully fabricated on an epitaxial graphene surface. Its structural and electronic properties are studied by low-temperature scanning tunneling microscopy and spectroscopy complemented by density-functional theory calculations. Access to multiple molecular charge states in the 2D MOF is demonstrated using tip-induced local electric fields. It is expected that a similar strategy could be applied to fabricate and characterize 2D MOFs with exotic, engineered electronic states.

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“…MOFs are well-established in topics such as single-atom catalysis or gas storage, but there is also growing interest in the intrinsic electronic properties of 2D MOFs. Theoretical works have predicted their usage to realize, for example, 2D topological insulators, − half-metallic ferromagnetism, − and quantum spin liquids. , …”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional Metal–Organic Framework on Superconducting NbSe₂

et al. 2021

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The combination of two-dimensional (2D) materials into vertical heterostructures has emerged as a promising path to designer quantum materials with exotic properties. Here, we extend this concept from inorganic 2D materials to 2D metal–organic frameworks (MOFs) that offer additional flexibility in realizing designer heterostructures. We successfully fabricate a monolayer 2D Cu-dicyanoanthracene MOF on a 2D van der Waals NbSe2 superconducting substrate. The structural and electronic properties of two different phases of the 2D MOF are characterized by low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS), complemented by density-functional theory (DFT) calculations. These experiments allow us to follow the formation of the kagome band structure from Star of David-shaped building blocks. This work extends the synthesis and electronic tunability of 2D MOFs beyond the electronically less relevant metal and semiconducting surfaces to superconducting substrates, which are needed for the development of emerging quantum materials such as topological superconductors.

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Two-dimensional magnetic metal–organic frameworks with the Shastry-Sutherland lattice

Abstract: Mn-PBP is discovered to be the first ferromagnetic 2D MOF with the Shastry-Sutherland lattice and the predicted Curie temperature is 105 K.

Cited by 29 publications

References 53 publications

Electronic Structure Modeling of Metal–Organic Frameworks

Electronic Structure Modeling of Metal–Organic Frameworks

Synthesis and Local Probe Gating of a Monolayer Metal‐Organic Framework

Two-Dimensional Metal–Organic Framework on Superconducting NbSe₂

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Two-dimensional magnetic metal–organic frameworks with the Shastry-Sutherland lattice

Abstract: Mn-PBP is discovered to be the first ferromagnetic 2D MOF with the Shastry-Sutherland lattice and the predicted Curie temperature is 105 K.

Cited by 29 publications

References 53 publications

Electronic Structure Modeling of Metal–Organic Frameworks

Electronic Structure Modeling of Metal–Organic Frameworks

Synthesis and Local Probe Gating of a Monolayer Metal‐Organic Framework

Two-Dimensional Metal–Organic Framework on Superconducting NbSe2

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Product

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Two-Dimensional Metal–Organic Framework on Superconducting NbSe₂