E. I. Marchenko, S. A. Fateev, Yu. Li, N. N. Eremin, E. A. Goodilin, A. B. Tarasov, “Theoretical assessment of metal ions doping of hybrid lead bromide perovskites”, Mendeleev Commun., 32:4 (2022), 514

Communications

Theoretical assessment of metal ions doping of hybrid lead bromide perovskites

E. I. Marchenko^ab, S. A. Fateev^a, Yu. Li^ac, N. N. Eremin^b, E. A. Goodilin^ad, A. B. Tarasov^ad

^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 Materials Science, Shenzhen MSU-BIT University, Shenzhen, China
^d Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Аннотация: A new system of effective radii of metal ions in the bromide environment has been developed to analyze the dopability and preferable lattice positions for 40 different cations in the structure of wide-gap bromide perovskites with a huge potential for applications in optoelectronics, depending on the appropriate doping. The analysis carried out provides theoretical guidance on rational doping from a crystal chemistry point of view and highlights clear differences compared to well-known lead iodide perovskites.

Ключевые слова: hybrid perovskites, metal doping, effective radii, heterogeneous doping, defects, tolerance effects, electronegativity, ion softness, classification.

Язык публикации: английский

DOI: 10.1016/j.mencom.2022.07.027