E. I. Marchenko, N. A. Belich, A. V. Iosimovska, V. A. Misyutin, E. A. Goodilin, A. B. Tarasov, “Theoretical assessment of chloride ion influence on grain growth of hybrid perovskites”, Mendeleev Commun., 2024, Volume 34, Issue 3,Pages <nobr>321

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Communications

Theoretical assessment of chloride ion influence on grain growth of hybrid perovskites

E. I. Marchenko^ab, N. A. Belich^a, A. V. Iosimovska^b, V. A. Misyutin^a, E. A. Goodilin^ac, A. B. Tarasov^ac

^a Department of Materials Science, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b Department of Geology, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^c Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Abstract: Theoretical assessment of Cl-excessive, mixed-halide grain boundaries in hybrid perovskite thin films demonstrates that ordered 3D/2D interfaces along perovskite (100) crystallographic planes are the most energetically favored among other possible cases.

Keywords: thermodynamic stability, phase transition energy, hybrid perovskites, polytypes, chloride ion additives, grain boundaries, interfaces.

Language: English

DOI: 10.1016/j.mencom.2024.04.004