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Two-Dimensional Robust Ferromagnetic Semiconductors via Assembly of Magnetic Superatoms [Fe6S8(CN)6]5–
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2023-05-25 , DOI: 10.1021/acs.jpclett.3c00960 Jing Cheng 1, 2 , Qingqing Feng 1, 2 , Xingxing Li 1, 2, 3, 4 , Jinlong Yang 1, 2, 3, 4
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2023-05-25 , DOI: 10.1021/acs.jpclett.3c00960 Jing Cheng 1, 2 , Qingqing Feng 1, 2 , Xingxing Li 1, 2, 3, 4 , Jinlong Yang 1, 2, 3, 4
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Cluster-assembled materials are of considerable interest owing to their unique properties and extensive application prospects. Nevertheless, the majority of cluster-assembled materials developed to date are nonmagnetic, limiting their applications in spintronics. Thus, two-dimensional (2D) cluster-assembled sheets with intrinsic ferromagnetism are very desirable. Here, via first-principles calculations, utilizing the recently synthesized magnetic superatomic cluster [Fe6S8(CN)6]5– as a building block, we design a series of thermodynamically stable 2D nanosheets [NH4]3[Fe6S8(CN)6]TM (TM = Cr, Mn, Fe, Co) with robust ferromagnetic ordering (Curie temperatures (Tc) up to 130 K), medium band gaps (from 1.96 to 2.01 eV), and sizable magnetic anisotropy energy (up to 0.58 meV per unit cell). Among these nanosheets, the [NH4]3[Fe6S8(CN)6]Cr is a bipolar magnetic semiconductor, whereas the other three ([NH4]3[Fe6S8(CN)6]TM (TM = Mn, Fe, Co) are half semiconductors. Additionally, the electronic and magnetic properties of [NH4]3[Fe6S8(CN)6]TM (TM = Cr, Mn, Fe, Co) nanosheets can be easily modulated by electron and hole doping via simply controlling the number of ammonium counterions. Furthermore, the Curie temperatures of the 2D nanosheets can be improved to 225 and 327 K by choosing 4d/5d transition metals TM = Ru and Os, respectively.
更新日期：2023-05-25
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