Electronic Structure and Optical Properties of Tin Iodide Solution Complexes.

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 SnI₂ unit tetracoordinated with molecules of common solvents, which we classify according to their Gutmann's donor number. We find that all considered complexes are energetically stable and their formation energy expectedly increases with the donating ability of the solvent. The energies of the frontier states are affected by the choice of solvent, with their absolute values decreasing with the donor

SUBMITTER: Schutt F 

PROVIDER: S-EPMC10226128 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature