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., 34:3 (2024), 321

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

Аннотация: 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.

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

Язык публикации: английский

DOI: 10.1016/j.mencom.2024.04.004