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      First-principles study on photoelectric properties of all-inorganic two-dimensional double perovskite Cs 3AgBiBr 7

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          Abstract

          The photoelectric properties of 2D all-inorganic double perovskite Cs 3AgBiBr 7 are systematically investigated based on the first-principles, and prove that Cs 3AgBiBr 7 is promising to be a candidate semiconductor in future luminescence applications.

          Abstract

          Two-dimensional (2D) all-inorganic double perovskite materials have attracted great interest owing to their unique photoelectric characteristics, such as high quantum efficiency and relative stability. However, few studies have been conducted on the 2D all-inorganic double perovskite Cs 3AgBiBr 7, and its photoelectric properties are unclear. In this study, we present a detailed investigation of the band structure, optical absorption spectrum, carrier mobility and exciton binding energy of the double perovskite Cs 3AgBiBr 7 based on the first-principles. The results show that this system has an indirect band gap and low carrier mobility, high exciton binding energy (2041.38 meV) and significant light absorption in the UV region. We also find that the material may be a potential exciton insulation candidate owing to the exciton binding energy beyond the band gap. Our calculated results also show that low dimensional perovskite Cs 3AgBiBr 7 is more suitable for luminescence than a photovoltaic device. We hope our theoretical results will inspire and promote the experimental exploration of 2D all-inorganic double perovskite materials for photoelectric applications.

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            VESTA: a three-dimensional visualization system for electronic and structural analysis

            A cross-platform program,VESTA, has been developed to visualize both structural and volumetric data in multiple windows with tabs.VESTArepresents crystal structures by ball-and-stick, space-filling, polyhedral, wireframe, stick, dot-surface and thermal-ellipsoid models. A variety of crystal-chemical information is extractable from fractional coordinates, occupancies and oxidation states of sites. Volumetric data such as electron and nuclear densities, Patterson functions, and wavefunctions are displayed as isosurfaces, bird's-eye views and two-dimensional maps. Isosurfaces can be colored according to other physical quantities. Translucent isosurfaces and/or slices can be overlapped with a structural model. Collaboration with external programs enables the user to locate bonds and bond angles in the `graphics area', simulate powder diffraction patterns, and calculate site potentials and Madelung energies. Electron densities determined experimentally are convertible into their Laplacians and electronic energy densities.
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              Toxicity of organometal halide perovskite solar cells.

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                Author and article information

                Contributors
                Journal
                PPCPFQ
                Physical Chemistry Chemical Physics
                Phys. Chem. Chem. Phys.
                Royal Society of Chemistry (RSC)
                1463-9076
                1463-9084
                January 27 2023
                2023
                : 25
                : 4
                : 3175-3181
                Affiliations
                [1 ]School of Physics and Electronics Science, Hunan University of Science and Technology, Xiangtan 411201, People's Republic of China
                [2 ]Hunan Provincial key Laboratory of Intelligent Sensors and New Sensor Materials, Xiangtan 411201, Hunan, People's Republic of China
                [3 ]School of Microelectronics and Physics, Hunan University of Technology and Business, Changsha 410205, People's Republic of China
                Article
                10.1039/D2CP04707A
                574b246b-92aa-4df3-823a-644eb3086df9
                © 2023

                http://rsc.li/journals-terms-of-use

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