TY  - JOUR
AU  - Zhang, Li-Chuan
AU  - Zhang, Lizhi
AU  - Qin, Guangzhao
AU  - Zheng, Qing-Rong
AU  - Hu, Ming
AU  - Yan, Qing-Bo
AU  - Su, Gang
TI  - Two-dimensional magnetic metal–organic frameworks with the Shastry-Sutherland lattice
JO  - Chemical science
VL  - 10
IS  - 44
SN  - 2041-6539
CY  - Cambridge
PB  - RSC
M1  - FZJ-2019-06166
SP  - 10381 - 10387
PY  - 2019
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000497283300017
DO  - DOI:10.1039/C9SC03816G
UR  - https://juser.fz-juelich.de/record/867543
ER  -