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The effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT
Institution:1. Department of Physics, COMSATS Institute of Information Technology, Lahore 54000 Pakistan;2. Physics Department, Forman Christian College, Lahore, Pakistan;3. Department of Physics, The University of Lahore, Pakistan;4. Laboratório de Espectroscopia de Materiais Funcionais (LEMAF), Instituto de Fisica de Sao Carlos, Universidade de SaoPaulo, Av. Trabalhador Saocarlense, Sao Carlos, SP, Brazil;1. State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054, China;2. Key Laboratory of Information Materials of Sichuan Province & School of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu 610041, China;1. Department of Chemistry, Faculty of Technology, Tomas Bata University in Zlín, Náměstí T.G. Masaryka 275, 760 01 Zlín, Czech Republic;2. Polymer Centre, Faculty of Technology, Tomas Bata University in Zlín, Náměstí T.G. Masaryka 275, 760 01 Zlín, Czech Republic;3. Department of Chemistry, Faculty of Science, Masaryk University in Brno, Kotlářská 2, 611 37 Brno, Czech Republic;4. Department of Electronics and Measurements, Faculty of Applied Informatics, Tomas Bata University in Zlín, Nad Stráněmi 4511, 760 05 Zlín, Czech Republic;1. Department of Physics, University of Pretoria, Pretoria 0002, South Africa;2. College of Graduate Studies, University of South Africa, UNISA 0003 Pretoria, South Africa;3. National Institute for Theoretical Physics, Johannesburg 2000, South Africa
Abstract:First principle calculations of the conductance of gold atomic wires containing chain of 3–8 atoms each with 2.39 Å bond lengths are presented using density functional theory. Three different configurations of wire/electrodes were used. For zigzag wire with semi-infinite crystalline electrodes, even–odd oscillation is observed which is consistent with the previously reported results. A lower conductance is observed for the chain in semi-infinite crystalline electrodes compared to the chains suspended in wire-like electrode. The calculated transmission spectrum for the straight and zig-zag wires suspended between semi-infinite crystalline electrodes showed suppression of transmission channels due to electron scattering occurring at the electrode-wire interface.
Keywords:First principle  Density function theory (DFT)  Atomic wire  Electron transport properties
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