Journal Article

FZJ-2019-06166

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Two-dimensional magnetic metal–organic frameworks with the Shastry-Sutherland lattice

Zhang, L.-C.FZJ* ; Zhang, L. ; Qin, G. ; Zheng, Q.-R. ; Hu, M. ; Yan, Q.-B. (Corresponding author) ; Su, G. (Corresponding author)

2019
RSC Cambridge

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Please use a persistent id in citations: http://hdl.handle.net/2128/23548  doi:10.1039/C9SC03816G

Abstract: Inspired by the successful synthesis of Fe/Cu-5,5′-bis(4-pyridyl)(2,2′-bipirimidine) (PBP), a family of two-dimensional (2D) metal–organic frameworks (MOFs) with the Shastry-Sutherland lattice, i.e., transition metal (TM)-PBP (TM = Cr, Mn, Fe, Co, Ni, Cu, Zn) has been systematically investigated by means of first-principles density functional theory calculations and Monte Carlo simulations. Mn-PBP is discovered to be the first ferromagnetic 2D MOF with the Shastry-Sutherland lattice and the Curie temperature is predicted to be about 105 K, while Fe-PBP, TM-PBP (TM = Cr, Co, Ni) and TM-PBP (TM = Cu, Zn) are found to be stripe-order antiferromagnetic, magnetic-dimerized and nonmagnetic, respectively. The electronic structure calculations reveal that TM-PBP MOFs are semiconductors with band gaps ranging from 0.12 eV to 0.85 eV, which could be easily modulated by various methods. Particularly, Mn-PBP would exhibit half-metallic behavior under compressive strain or appropriate electron/hole doping and a Mn-PBP based spintronic device has been proposed. This study not only improves the understanding of the geometric, electronic and magnetic properties of the 2D TM-PBP MOF family, but also provides a novel spin lattice playground for the research of 2D magnetic systems, which has diverse modulating possibilities and rich potential applications.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2019

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Database coverage:
; ; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DOAJ Seal ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; National-Konsortium ; PubMed Central ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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