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Strong n-type molecule as low bias negative differential resistance device predicted by first-principles study
Institution:1. School of Science, Nantong University, Nantong, Jiangsu 226007, China;2. School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China;1. Mechanical and Aeronautics Engineering Department, University of Patras, 26500 Rio, Patras, Greece;2. Mechanical Engineering Department, Technological Educational Institute of Western Greece, Patras, Greece;3. Mechanical Engineering Department, Central Greece University of Applied Sciences, Chalkis, Greece;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. Laboratoire des Matériaux Composites, Polymères et Céramiques, FSS 3018, Université de Sfax, Tunisia;2. Laboratoire de Génie Textile, Université de Monastir, ISET Ksar Hellal, Tunisia;3. College of Engineering, Industrial Engineering Department, Taiba University, Saudi Arabia;4. Laboratoire IMMM, Université du Maine, Le Mans, France;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
Abstract:A first-principles study of the transport properties of two thiolated pentacenes sandwiching ethyl is performed. The thiolated pentacene molecule shows strong n-type characteristics when contact Ag lead because of low work function about metal Ag. A strong negative differential resistance (NDR) effect with large peak-to-valley ratio of 758% is present under low bias. Our investigations indicate that strong n- or p-type molecules can be used as low bias molecular NDR devices and that the molecular NDR effect based on molecular-level leaving not on molecular-level crossing has no hysteresis.
Keywords:Molecular electronics  Negative differential resistance  First-principles  Non-equilibrium Green's function  Density functional theory
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