The effect of phenyl groups on the transport properties of tetracene molecule |
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| Affiliation: | 1. Department of Physics, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran;2. Nanoresearch Centre of Ferdowsi University of Mashhad, Iran;3. Department of Physics, Payame Noor University (PNU), P.O. BOX 19395-3697, Tehran, Iran;4. Young Researchers and Elite Club, Islamic Azad University, Gonabad Branch, Gonabad, Iran;1. Department of Optics and Spectroscopy, Voronezh State University, Voronezh 394006, Russia;2. B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk 220072, Belarus;3. P.N. Lebedev Physical Institute of the Russian Academy of Sciences, Moscow 119991, Russia;1. Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland;2. Faculty of Biological Sciences, University of Zielona Góra, Szafrana 1, 65-516 Zielona Góra, Poland;3. Institute of Molecular Physics, Polish Academy of Science, Smoluchowskiego 17, 60-179, Poznań, Poland;4. Joint Institute for Nuclear Research, 141 980 Dubna, Russian Federation;1. Physics Department, Faculty of Science and Science Education, School of Science, University of Sulaimani, Kurdistan Region, Iraq;2. Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland;3. Department of Mechanical Engineering, National United University, 1, Lienda, Miaoli 36003, Taiwan;4. School of Science and Engineering, Reykjavik University, Menntavegur 1, IS-101 Reykjavik, Iceland |
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| Abstract: | Electronic transport properties of pure tetracene and rubrene molecules were studied using density functional theory within the non-equilibrium Green's function method. Transmission coefficient and I-V curve were calculated for both molecules. The comparison between transmission coefficients in tetracene and rubrene molecules shows that there are some extra peaks in rubrene that belong to phenyl rings which are attached to tetracene. Besides, we found that up to 2.2 V the current is almost the same in both rubrene and tetracene and above this value, the current in rubrene is increased in comparison to tetracene which is the result of attachment of additional phenyl groups in rubrene molecule. Finally, we detected that these two molecules exhibit negative differential resistance behavior in the range between 1.2 V and 2 V. |
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| Keywords: | Electronic transport Tetracene Rubrene Non-equilibrium Green's function Density functional theory |
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