Magnetic and optical properties of Cu-doped ZnO nanosheet: First-principles calculations |
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| Affiliation: | 1. School of Physics and Technology, University of Jinan, Jinan, Shandong 250022, People’s Republic of China;2. School of Physics and State Key laboratory of crystal materials, Shandong University, Jinan, Shandong 250100, People’s Republic of China;1. College of Science, Inner Mongolia University of Technology, 010051 Hohhot, China;2. College of Arts and Sciences, Shanghai Maritime University, 201306 Shanghai, China;1. Laboratory of Eco-Materials and Sustainable Technology, The Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi, Xinjiang 830011, PR China;2. State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, PR China;3. Theoretical Physics Division (TPD), PINSTECH, P.O. Nilore, Islamabad, Pakistan;4. Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang 315201, PR China;5. Research Centre of Materials Science, School of Material Science and Engineering, Beijing Institute of Technology, Beijing 10081, PR China;1. School of Materials Science and Technology, China University of Geosciences, Beijing 100083, China;2. Institute of Textile and Clothing, The Hong Kong Polytechnic University, Kowloon, Hong Kong, China;3. Department of Environmental Engineering, Key Laboratory of Water and Sediment Sciences of the Ministry of Education, Peking University, Beijing 100871, China;1. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysia;2. Physical Science Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia |
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| Abstract: | We performed first-principles calculations within density-functional theory to study the magnetic and optical properties of Cu-doped ZnO nanosheet (NS). We found that Cu atom prefers to substitute for Zn site and can induce a local magnetic moment of 1.00 μB per unit in ZnO NS. When two Zn atoms are substituted by two Cu dopants, they tend to form a cluster and ferromagnetic (FM) ordering becomes energetically more favorable. In addition, localized states appear within the band gap due to the introduction of Cu dopant to ZnO NS. With increasing Cu concentrations, both the imaginary part of dielectric function and the absorption spectrum exhibit a red-shift behavior, which are in good agreement with the recent experimental results. The ferromagnetic coupling can be attributed to the p–d hybridization mechanism. The intriguing properties of Cu-doped ZnO NS may be promising for designing novel multifunctional nanodevice. |
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| Keywords: | First-principles calculation Ferromagnetism Optical properties |
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