Magnetic and electronic properties of two-dimensional metal-organic frameworks TM_(3)(C_(2)NH)_(12)  

作　　者：Zhen Feng Yi Li Yaqiang Ma Yipeng An Xianqi Dai 冯振;李依;马亚强;安义鹏;戴宪起(School of Physics,Henan Normal University,Xinxiang 453007,China;School of Materials Science and Engineering,Henan Institute of Technology,Xinxiang 453000,China)

机构地区：[1]School of Physics,Henan Normal University,Xinxiang 453007,China [2]School of Materials Science and Engineering,Henan Institute of Technology,Xinxiang 453000,China

出　　处：《Chinese Physics B》2021年第9期1-12,共12页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.62074053,61901161,21906041,and 11774079);the Natural Science Foundation of Henan Province,China(Grant Nos.202300410226,202300410237,and 202300410100);Henan Overseas Expertise Introduction Center for Discipline Innovation(Grant No.CXJD2019005);key scientific research projects of Colleges and universities in Henan Province,China(Grant Nos.21A480004,152102210306,192102310499,and 19B450001).

摘　　要：The ferromagnetism of two-dimensional(2D)materials has aroused great interest in recent years,which may play an important role in the next-generation magnetic devices.Herein,a series of 2D transition metal-organic framework materials(TM-NH MOF,TM=Sc-Zn)are designed,and their electronic and magnetic characters are systematically studied by means of first-principles calculations.Their structural stabilities are examined through binding energies and ab-initio molecular dynamics simulations.Their optimized lattice constants are correlated to the central TM atoms.These 2D TM-NH MOF nanosheets exhibit various electronic and magnetic performances owing to the effective charge transfer and interaction between TM atoms and graphene linkers.Interestingly,Ni-and Zn-NH MOFs are nonmagnetic semiconductors(SM)with band gaps of 0.41 eV and 0.61 eV,respectively.Co-and Cu-NH MOFs are bipolar magnetic semiconductors(BMS),while Fe-NH MOF monolayer is a half-semiconductor(HSM).Furthermore,the elastic strain could tune their magnetic behaviors and transformation,which ascribes to the charge redistribution of TM-3d states.This work predicts several new 2D magnetic MOF materials,which are promising for applications in spintronics and nanoelectronics.

关 键 词：two-dimensional metal-organic frameworks electronic structure magnetic property strain engineering 

分 类 号：TB34[一般工业技术—材料科学与工程]