Theoretical design of direct Z-scheme SnC/PtSe2 heterostructure with enhanced photocatalytic performance and tunable optoelectronic properties |
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| Institution: | 1. School of Materials Science and Engineering, Chang''an University, Xi''an, 710064, China;2. School of Information Engineering, Chang''an University, Xi''an, 710064, China;3. School of Physics, Shandong University, Jinan, 250100, China;4. Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, China;1. Laboratoire de Physique des Matériaux et Modélisation des Systèmes, LP2MS, Unité Associée Au CNRST-URAC 08, Moulay Ismail University of Meknes, Faculty of Sciences, Physics Department, B.P. 11201, Meknes, Morocco;2. Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, 75120 Uppsala, Sweden;3. Department of Physics, Indian Institute of Technology Ropar, Rupnagar 140001, Punjab, India;4. Max-Planck-Institut für Physik Complexer Systeme, Nöthnitzer Str. 38 D-01187 Dresden, Germany;1. School of Materials Science and Engineering, Chang''an University, Xi''an, 710064, China;2. School of Information Engineering, Chang''an University, Xi''an, 710064, China;3. School of Physics, Shandong University, Jinan, 250100, China;4. Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, China;1. Department of Electrical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran;2. Faculty of Electrical and Computer Engineering, Babol Noshirvani University of Technology, Babol, 484, Iran;3. School of Mathematics and Physics, University of Queensland, Australia;4. Department of Electrical Engineering, University of Zanjan, Zanjan, Iran |
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| Abstract: | Recently, direct Z-scheme heterostructures have attracted much attention because of their outstanding electronic properties and excellent photocatalytic performance. In this article, the electronic, optical and photocatalytic properties of SnC/PtSe2 heterojunction are systematically explored via first-principles calculations. Evidence suggests that a Type-Ⅱ band alignment as well as an indirect bandgap of 1.35 eV can be observed in the SnC/PtSe2 heterojunction. The combined influence of the built-in electric field from SnC to PtSe2 and the band bending causes a Z-scheme carrier migration mechanism. At biaxial strains of ?3%–5%, the band edge positions of the heterojunction are able to cross the redox potential of water. The light absorption coefficient of 4.21 × 105 cm?1 and the energy conversion efficiency of 42.32% demonstrate that the photon energy can be utilized by the heterostructure efficiently. Furthermore, the absorption coefficient in the visible range can be significantly increased under tensile strain. Hence, there are reasons to believe that SnC/PtSe2 heterostructure has tremendous potential for application in the field of photocatalytic water decomposition. |
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| Keywords: | 2D materials Z-scheme First-principles Water splitting |
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