Ab initio studies of isolated hydrogen vacancies in graphane |
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| Institution: | 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;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 Physics, Martin Luther University Halle, 06099 Halle, Germany;2. Department of Physics, Faculty of Science, Minia University, 61519 Minia, Egypt;3. Institute of Ionic-Plasma and Laser Technologies (Institute of Electronics), 700187 Tashkent, Uzbekistan;4. Ioffe Physico-Technical Institute, St. Petersburg 194021, Russia;5. St. Petersburg State Polytechnical University, St. Petersburg 195251, Russia;1. CEA/DEN/DMN/SRMA/LA2M-LRC CARMEN, CEA, Université Paris-Saclay, F-91191 Gif-sur-Yvette, France;2. CNRS/ECP/UMR 8085, Grande voie des vignes, Chatenay Malabry, France;3. CEA/DEN/DM2S/SERMA/LLPR-LRC CARMEN, CEA, Université Paris-Saclay, F-91191 Gif-sur-Yvette, France |
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| Abstract: | We present a density functional study of various hydrogen vacancies located on a single hexagonal ring of graphane (fully hydrogenated graphene) considering the effects of charge states and the position of the Fermi level. We find that uncharged vacancies that lead to a carbon sublattice balance are energetically favorable and are wide band gap systems just like pristine graphane. Vacancies that do create a sublattice imbalance introduce spin polarized states into the band gap, and exhibit a half-metallic behavior with a magnetic moment of 1.00 μB per vacancy. The results show the possibility of using vacancies in graphane for novel spin-based applications. When charging such vacancy configurations, the deep donor (+1/0) and deep acceptor (0/−1) transition levels within the band gap are noted. We also note a half-metallic to metallic transition and a significant reduction of the induced magnetic moment due to both negative and positive charge doping. |
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| Keywords: | Vacancies Sublattice Density functional theory Charge state Magnetic moment |
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