Structural and electronic properties of endohedral doped SWCNTs: A DFT study |
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| Institution: | 1. Department of Physics, Panjab University, Sector 14, Chandigarh 160014, India;2. Department of Physics, Science College, Karbala University, Karbala, Iraq;1. Amirkhanov Institute of Physics Russian Academy of Sciences, Dagestan Science Centre, Makhachkala, Russia;2. Prokhorov General Physics Institute Russian Academy of Sciences, Moscow, Russia;3. Dagestan State University, Makhachkala, Russia;4. Institute of Geothermal Problems Russian Academy of Sciences, Dagestan Science Centre, Makhachkala, Russia;5. Instituto de Física, Universidade Federal Fluminense, Av. Gal. Milton Tavares de Souza s/n, 24210-346 Niterói, RJ, Brazil;1. Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;2. Laboratory of Nanosciences Research (LNR), E.A. n°4682, UFR Sciences, University of Reims, 21 rue Clément Ader, 51685 Reims cedex 02, France;3. Faculty of Electrical Engineering, Czestochowa University Technology, Armii Krajowej 17, Pl-42-201 Czestochowa, Poland;4. Lviv National University of Veterinary Medicine and Biotechnologies, Department of Inorganic and Organic Chemistry, 79010 Lviv, Ukraine;5. Chemical Department, Eastern European National University, Voli 13, Lutsk 43025, Ukraine;6. Department of Physics, Eastern European National University, Voli 13, Lutsk 43025, Ukraine;1. Department of Physics, Urmia Branch, Islamic Azad University, Urmia, Iran;2. Department of Solid State Physics, Yerevan State University, Al. Manookian 1, 0025 Yerevan, Armenia |
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| Abstract: | The structural and electronic properties of semiconductors (Si and Ge) and metal (Au and Tl) atoms doped armchair (n, n) and zigzag (n, 0); n=4–6, single wall carbon nanotubes (SWCNTs) have been studied using an ab-initio method. We have considered a linear chain of dopant atoms inside CNTs of different diameters but of same length. We have studied variation of B.E./atom, ionization potential, electron affinity and HOMO–LUMO gap of doped armchair and zigzag CNTs with diameter and dopant type. For armchair undoped CNTs, the B.E./atom increases with the increase in diameter of the tubes. For Si, Ge and Tl doped CNTs, B.E./atom is maximum for (6, 6) CNT whereas for Au doped CNTs, it is maximum for (5, 5) CNTs. For pure CNTs, IP decreases slightly with increasing diameter whereas EA increases with diameter. The study of HOMO–LUMO gap shows that on doping metallic character of the armchair CNTs increases whereas for zigzag CNTs semiconducting character increases. In case of zigzag tubes only Si doped (5, 0), (6, 0) and Ge doped (6, 0) CNTs are stable. The IP and EA for doped zigzag CNTs remain almost independent of tube diameter and dopant type whereas for doped armchair CNTs, maximum IP and EA are observed for (5, 5) tube for all dopants. |
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| Keywords: | Density functional theory Endohedral doping Carbon nanotubes Electronic structure |
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