Electronic structures and magnetic properties in Cu-doped two-dimensional dichalcogenides |
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| Affiliation: | 1. School of Physics and Electronics, Hunan University, Changsha 410082, China;2. Department of Physics and Mathematics, Hunan Institute of Engineering, Xiangtan 411104, China;3. College of Physics and Electronic Engineering, Kaili University, Kaili 556011, China;1. CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of, Biochemical Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;2. School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, China;1. School of Physics and Electronics, Hunan University, Changsha 410082, China;2. College of Electrical and Information Engineering, Hunan Institute of Engineering, Xiangtan 411104, China;3. College of Physics and Electronic Engineering, Kaili University, Kaili 556011, China;1. School of Physics, Northwest University, Xi’an 710069, China;2. Institute of Photonics & Photon-Technology, Northwest University, Xi’an 710069, China;3. Institute of Physics, Northwest University, Xi’an 710069, China |
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| Abstract: | We explore the electronic structures and magnetic properties in Cu-doped MX2 (=MoS2, MoSe2, MoTe2, and WS2) based on density functional theory. A Cu dopant leads to a net moment of 5.0 or 1.0 μB in MX2, which mainly depend on the size of crystal-field splitting relative to that of the spin splitting. No magnetism is observed in Cu-doped MoTe2. The local distortion around the Cu atom reduces the total magnetic moment in two-Cu-doped MX2. The magnetic coupling between the nearest neighboring Cu atoms is ferromagnetic for all the cases, but they demonstrate various magnetic ground states with the increasing distance between Cu atoms: the Cu-doped MoS2 and WS2 exhibit anti-ferromagnetic and nonmagnetic ground state, respectively. A long-range ferromagnetic or ferrimagnetic coupling is attributed to double-exchange interaction in Cu-doped MoSe2. Half-metallic ferromagnetism with Curie temperature above room temperature in Cu-doped MoSe2 provides a useful guidance to engineer the magnetic properties of MoSe2 in experiments. |
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| Keywords: | Electronic structure Magnetic property Cu-doped Dichalcogenides |
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