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Theoretical and Experimental Research Base on the Tin Iodide Organic–Inorganic Hybrid Perovskite (CH3NH3SnI3) Tetragonal and Orthorhombic Phases for Photovoltaics

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In this article, in the experiment, we fabricated two kinds of perovskite CH3NH3SnI3 solar cells base on the tetragonal phase and orthorhombic phase, we found that the power conversion efficiency (PCE) of orthorhombic phase CH3NH3SnI3 solar cells was better than that of tetragonal phase solar cells. To providing further insight into the reason, theoretically, we used the first-principles calculations with the Density Functional Theory (DFT) to study the photovoltaic properties of tetragonal and orthorhombic phases CH3NH3SnI3, we found that the good photovoltaic properties was decided by the crystal structure, energy band constitution of valence band top and the conduction band bottom, and the effective mass of charge carrier. When the phase structure changed from the orthorhombic phase to tetragonal phase, the SnI6 of octahedral structure would be distorted and redistributed, the changes in the structure further affect the energy band-distribution near Fermi level, making the linear shape of energy band curve more deeper, and increased the effective mass of electrons. The energy band at the top of valence band makes the effective mass of holes smaller, enhancing the mobility of holes, which was useful for separating of charge carriers. These research results offer support for enhancing the photovoltaic properties of CH3NH3SnI3 perovskite solar cell.
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Document Type: Research Article

Publication date: October 1, 2018

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  • Science of Advanced Materials (SAM) is an interdisciplinary peer-reviewed journal consolidating research activities in all aspects of advanced materials in the fields of science, engineering and medicine into a single and unique reference source. SAM provides the means for materials scientists, chemists, physicists, biologists, engineers, ceramicists, metallurgists, theoreticians and technocrats to publish original research articles as reviews with author's photo and short biography, full research articles and communications of important new scientific and technological findings, encompassing the fundamental and applied research in all latest aspects of advanced materials.
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