A planar carbon allotrope with linear bipentagon-octagon and hexagon arrangement |
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| Affiliation: | 1. Institute of Fundamental Technological Research Polish Academy of Sciences, Warsaw, Poland;2. AGH University of Science and Technology, Cracow, Poland;3. Silesian University of Technology, Gliwice, Poland;1. Bohdan Khmelnytsky National University, 18031 Cherkasy, Ukraine;2. Tomsk State University, 634050 Tomsk, Russian Federation;1. Department of Material Science and Engineering, College of Engineering, Peking University, Beijing 10087, China;2. New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8577, Japan;3. Suranaree University of Technology, Nakhon Ratchasima, 30000, Thailand;4. Center for Applied Physics and Technology, Peking University, Beijing 10087, China |
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| Abstract: | A two-dimensional (2D) metallic carbon allotrope is proposed, which consists of linearly aligned bipentagon-octagon and hexagon rings in a planar sheet. The relatively high percentage of hexagon and the regular arrangement of the polygons make it energetically more favorable than most of other predicted 2D carbon allotropes. Phonon dispersions without negative frequencies also indicate its stability. Electronic structure calculations show that its metallic nature is mainly due to the atoms shared by the pentagon, hexagon and octagon. Its lattice thermal conductivity is only about one fifth of that of graphene. Armchair- and zigzag-edged nanoribbons of this structure are also studied. The former is metallic while the latter has a small band gap due to the spin-polarized edge states. The appropriate band gap and the significantly reduced thermal conductivity suggest potential applications in thermoelectricity. |
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| Keywords: | Carbon allotrope Electronic structure Thermal transport Nanoribbon |
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