Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: A first-principles study |
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| Institution: | 1. School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu, PR China;2. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, Hunan, PR China;3. Laboratory for Laser Energetics, University of Rochester, 250 E. River Road, Rochester, NY 14623-1299, USA;4. Department of Physics, Southeast University, Nanjing 211096, Jiangsu, PR China;5. School of Materials Science and Engineering, Southeast University, Nanjing 211189, Jiangsu, PR China;6. Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, PR China;7. Beijing Key Laboratory of Process Fluid Filtration and Separation, University of Petroleum, Beijing 100083, PR China;1. School of Physics and Electronics, Shandong Normal University, Jinan, 250014, China;2. Institute of Materials and Clean Energy, Shandong Normal University, Jinan 250014, China;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, China;2. Laboratory for Laser Energetics, University of Rochester, 250 E. River Road, Rochester, NY 14623-1299, USA;1. Hubei University of Science and Technology, Xianning 437100, China;2. College of Material Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;3. Department of Electrical Engineering, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong;1. School of Materials Science and Engineering, Chang’an University, Xi’an 710064, China;2. State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an 710049, China |
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| Abstract: | The electronic structures and magnetic behaviors of graphene with 5d series transition metal atom substitutions are investigated by performing first-principles calculations. All the impurities are tightly bonded to single vacancy in a graphene sheet. The substitutions of La and Ta lead to Fermi level shifting to valence and conduction band, respectively. Both the two substitutions result in metallic properties. Moreover, the Hf, Os and Pt-substituted systems exhibit semiconductor properties, while the Re and Ir-substituted ones exhibit robust half-metallic properties. Interestingly, W-substituted system shows dilute magnetic semiconductor property. On the other hand, the substitution of Ta, W, Re and Ir induce 0.86 μB, 2 μB, 1 μB and 0.99 μB magnetic moment, respectively. Our studies demonstrate that the 5d series transition metal substituted graphene have potential applications in nanoelectronics, spintronics and magnetic storage devices. |
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| Keywords: | Graphene Electronic properties Doping Semiconductor Spintronics First-principles |
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