%0 Journal Article
%A Li, Xiangyang
%A Li, Xingxing
%A Yang, Jinlong
%D 2020
%T Two-Dimensional Multifunctional Metal–Organic
Frameworks with Simultaneous Ferro-/Ferrimagnetism and Vertical Ferroelectricity
%U https://acs.figshare.com/articles/journal_contribution/Two-Dimensional_Multifunctional_Metal_Organic_Frameworks_with_Simultaneous_Ferro-_Ferrimagnetism_and_Vertical_Ferroelectricity/12283985
%R 10.1021/acs.jpclett.0c01033.s001
%2 https://ndownloader.figshare.com/files/22638605
%K PcFeO
%K 2 D organometallic frameworks
%K organometallic frameworks K 3 Fe 2
%K ferro
%K PcMO 8
%K 2 D K 3 M 2
%K Vertical Ferroelectricity Exploring 2 D multifunctional materials
%K ferroelectricity
%K polarization
%K 2 D K 3 Cr 2
%K K 3 M 2
%K Curie
%K K 3 Fe 2
%X Exploring
2D multifunctional materials with intrinsic ferro-/ferrimagnetism
and vertical ferroelectricity is a highly desirable but challenging
task. Here, motivated by the recently synthesized organometallic frameworks
K3Fe2[PcFeO8], we propose to realize
such materials in a series of 2D K3M2[PcMO8] (M = Cr–Co) nanosheets. First-principles calculations
suggest 2D K3Cr2[PcCrO8] as a ferromagnetic
half metal with a Curie temperature of 140 K, whereas others (M =
Mn, Fe, and Co) are all ferrimagnetic semiconductors with the Curie
temperatures between 66 and 150 K. Moreover, the structural distortion
due to the out-of-plane K+ counterions leads to a significant
vertical electric polarization. The estimated intensity of polarization
for K3Fe2[PcFeO8] is 143 pC/m, with
the ferroelectric phase-transition barrier being 0.38 eV per formula.
This work highlights the potential of 2D organometallic frameworks
such as K3M2[PcMO8] as a versatile
platform for designing multifunctional materials with simultaneous
ferro-/ferrimagnetism and vertical ferroelectricity.
%I ACS Publications