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Tunable Electronic and Magnetic Properties of Graphene-Embedded Transition Metal-N4 Complexes: Insight From
Xinrui Cao1, Xiao-Fei Li2, Wei Hu3
1Department of Physics and Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, Fujian, 361005, China.
Abstract:
Motivated by the development of transition-metal-nitrogen-carbon (TM-N-C) materials for catalysts and molecular electronics, we investigated the electronic and magnetic properties of TMN4 -graphene materials with different central atoms (TM=Ti, V, Cr, Mn, Fe, Co, Ni and Cu) and different concentrations. The first-principles results show that a widely tunable magnetic moment in the range from 0 to 4 μB can be obtained in this kind of material by varying the central TM atom, and a regular transition of the electronic property from metallic to half-metallic and to semiconducting characteristics is observed in MnN4 -graphene upon changing the concentration. We find that the peculiar relationship between the electronic characteristics of graphene and its lattice parameters plays a decisive role in determining the electronic and magnetic properties. Our findings are useful for the design of TM-N-C materials for catalysis, spintronics, and molectronics.
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