Abstract:The emerging interest in tin-halide perovskites demands a robust understanding of the fundamental properties of these materials starting from the earliest steps of their synthesis. In a first-principles work based on time-dependent density-functional theory, we investigate the structural, energetic, electronic, and optical properties of 14 tin-iodide solution complexes formed by the SnI 2 unit tetracoordinated with molecules of common solvents, which we classify according to their Gutmann's donor number.We fin… Show more
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