First-principles study of B,C, N and F doped graphene-like MgO monolayer |
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| Institution: | 1. School of Physics and Electrical Information, Shangqiu Normal University, Shangqiu 476000, PR China;2. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, PR China;3. State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, PR China;1. Research scholar, Madurai Kamaraj University, Madurai 625021, India;2. P.G. & Research Department of Physics, Govt. Arts College, Melur 625106, Madurai, India;3. Department of Chemical Engineering, College of Engineering, Kyung Hee University, 1732 Deogyeong-daero, Gihung, Yongin, Gyeonggi 446-701, South Korea;4. Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia;1. Wireless and Photonic Networks Research Centre, Faculty of Engineering, Universiti Putra Malaysia, 43400 Serdang, Selangor, Malaysia;2. Department of Electric Power Engineering, Technical University of Kosice, Masiarska 74, Kosice, Slovakia;3. Research Chair of Exploitation of Renewable Energy Applications in Saudi Arabia, Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;4. Physics Department, Faculty of Science, Ain Shams University, Abassia, Cairo 11566, Egypt;5. Department of Solid State Physics, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025 Lutsk, Ukraine;1. Department of Physics, Kurukshetra University, Kurukshetra 136119, Haryana, India;2. Department of Physics, Panjab University, Chandigarh 160014, India;3. Department of Physics, Dayanand P.G. College, Hisar 125001, Haryana, India;4. New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;5. Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia;1. Department of Physics and Astronomy, Science Faculty, King Saud University, Riyadh 11451, Saudi Arabia;2. Department of Physics, National Taiwan University, Taipei 106, Taiwan;3. Department of Basic Sciences, Hubei Automotive Industries Institute, Hubei 442002, China |
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| Abstract: | Based on the first-principles calculations, we have investigated the stable geometries, electronic and magnetic properties of the graphene-like MgO monolayer with O atom substituted by B, C, N, and F atoms. The formation energy decreases in the order of B>C>N>F, which may be influenced by the different electronegativities. The band gaps of p-type doped MgO monolayers are tunable due to the emergence of impurity states within the band gap, while F-doped MgO monolayer realizes the transition from semiconductor to metal. The results show that p-type doped MgO monolayer exhibit magnetic behaviors due to polarizations of dopants and surrounding Mg or O atoms near the dopants, while no magnetism is observed in the case of F doped MgO monolayer. These results are potentially useful for spintronic applications and the development of magnetic nanostructures. |
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| Keywords: | Graphene-like MgO monolayer Density functional theory (DFT) Two-dimensional diluted magnetic semiconductors (2D DMSs) |
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