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Photovoltaic Properties of Two-Dimensional (CH<sub>3</sub>NH<sub>3</sub>)<sub>2</sub>Pb(SCN)<sub>2</sub>I<sub>2</sub> Perovskite: A Combined Experimental and Density Functional Theory Study

Zewen XiaoDepartment of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United StatesWeiwei MengDepartment of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United StatesBayrammurad SaparovDepartment of Chemistry, Duke University, Durham, North Carolina 27708, United StatesHsin‐Sheng DuanDepartment of Chemistry, Duke University, Durham, North Carolina 27708, United StatesChanglei WangDepartment of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United StatesChunbao FengDepartment of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United StatesWei‐Qiang LiaoDepartment of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United StatesWeijun KeDepartment of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United StatesDewei ZhaoDepartment of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United StatesJianbo WangSchool of Physics and Technology, Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, and Institute for Advanced Studies, Wuhan University, Wuhan 430072, ChinaDavid B. MitziDepartment of Chemistry, Duke University, Durham, North Carolina 27708, United StatesYanfa YanDepartment of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United States
2016en
ABI

Annotatsiya

We explore the photovoltaic-relevant properties of the 2D MA2Pb(SCN)2I2 (where MA = CH3NH3(+)) perovskite using a combination of materials synthesis, characterization and density functional theory calculation, and determine electronic properties of MA2Pb(SCN)2I2 that are significantly different from those previously reported in literature. The layered perovskite with mixed-anions exhibits an indirect bandgap of ∼2.04 eV, with a slightly larger direct bandgap of ∼2.11 eV. The carriers (both electrons and holes) are also found to be confined within the 2D layers. Our results suggest that the 2D MA2Pb(SCN)2I2 perovskite may not be among the most promising absorbers for efficient single-junction solar cell applications; however, use as an absorber for the top cell of a tandem solar cell may still be a possibility if films are grown with the 2D layers aligned perpendicular to the substrates.

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