First principles calculations of cobalt doped zigzag graphene nanoribbons |
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| Authors: | Neeraj K. Jaiswal Pankaj Srivastava |
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| Affiliation: | 1. ICMM, CISC, Instituto de Ciencia de Materiales de Madrid, Sor Juana Ines de la Cruz 3, Cantoblanco, Madrid, 28049, Spain;2. Department of Mechanical Engineering, University of Texas, 1 University Station, C2200, Austin, TX 78712-0292, Texas, USA;3. Solid State Physics Laboratory, Eidgenössische Technische Hochschule Zürich, Zürich, CH 8093, Switzerland;4. Department of Physics, Columbia University, 550 W 120th Street, New York, NY 10027, New York, USA;1. Laboratoire de Magnétisme de Bretagne, EA 4522 Université de Bretagne Occidentale, 6 Avenue Victor Le Gorgeu, F–29285 Brest Cedex, France;2. Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela, E–15782 Santiago de Compostela, Spain;3. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, E–47011 Valladolid, Spain;1. Institute of Information Technology & Management, ITM University, Gwalior (M.P.) 474001, India;2. ABV Indian Institute of Information Technology & Management, Gwalior (M.P.) 474010, India;3. Jiwaji University, Gwalior (M.P.), India;1. Nanomaterials Research Group, ABV-Indian Institute of Information Technology and Management (IIITM), Gwalior 474015, India;2. Discipline of Physics, Indian Institute of Information Technology, Design and Manufacturing (IIITDM), Jabalpur 482005, India;1. Nanomaterials Research Group, ABV-Indian Institute of Information Technology and Management (IIITM), Gwalior 474015, India;2. Discipline of Physics, PDPM-Indian Institute of Information Technology Design and Manufacturing (IIITDM), Jabalpur 482005, India;1. Plasma Physics Center, Sience and Research Branch, Islamic Azad University, Tehran, Iran;2. Institute for Advanced Technologies, Shahid Rajaee Teacher Training University, 16875-163, Lavizan, Tehran, Iran |
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| Abstract: | We have investigated the stability and electronic properties of Co-doped zigzag graphene nanoribbons (ZGNR) by employing first principles calculations based on density functional theory. The results show that Co impurities settled in antiferromagnetic ground state which is ～2 meV favourable than ferromagnetic state. The formation energy indicates spontaneous formation of one-edge and centre doped structures, however, one-edge doping is found to be the most energetically favourable configuration. A charge transfer takes place from C to Co atoms which shows the formation of chemical bonding between C and Co. Binding energy also confirms the strong bonding of dopant Co impurity with C. The calculations show that band structures of all the ZGNR is substantially modified due to CoC charge transfer and the characteristic edge states of ZGNR are completely lost. Co-doping induces site independent enhanced metallicity irrespective of the ribbon widths. The broken degeneracy of electronic states in one-edge and centre doped ZGNR is important for spintronic applications. |
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