%0 Journal Article
%A Zhang, Li-Chuan
%A Zhang, Lizhi
%A Qin, Guangzhao
%A Zheng, Qing-Rong
%A Hu, Ming
%A Yan, Qing-Bo
%A Su, Gang
%T Two-dimensional magnetic metal–organic frameworks with the Shastry-Sutherland lattice
%J Chemical science
%V 10
%N 44
%@ 2041-6539
%C Cambridge
%I RSC
%M FZJ-2019-06166
%P 10381 - 10387
%D 2019
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000497283300017
%R 10.1039/C9SC03816G
%U https://juser.fz-juelich.de/record/867543