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A series of sixty hitherto unknown cubic lead and tin halide perovskites with the saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n = 2–6) is modeled using periodic DFT approach for the first time. We find that the proposed species are direct bandgap semiconductors with the lattice constants varying from 6.01 Å to 7.71 Å and absorption wavelengths covering the energy range [1.39–5.26] eV. The estimated masses and velocities of charge carriers amount to ∼ m e and ∼10 5 m/s, respectively. Electronic properties of the proposed compounds are compared with that of the previously described lead and tin halide perovskites with the saturated heterocyclic cations (CH 2 ) n NH 2 + and (CH 2 ) n OH + , (n = 2–6). The proposed compounds considerably expand the family of photoactive hybrid metal-halide perovskites.

Язык оригиналаанглийский
Страницы (с-по)387-391
Число страниц5
ЖурналMaterials Chemistry and Physics
Том229
DOI
СостояниеОпубликовано - 1 мая 2019

    Предметные области Scopus

  • Физика конденсатов
  • Материаловедение (все)

ID: 40871425