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.

Original languageEnglish
Pages (from-to)387-391
Number of pages5
JournalMaterials Chemistry and Physics
Volume229
DOIs
StatePublished - 1 May 2019

    Research areas

  • Crystal structure, DFT, Electronic properties, HOIP, Semiconductors, BR, ORGANIC CATIONS, 1ST-PRINCIPLES CALCULATIONS, IODIDE, INORGANIC PEROVSKITES, DYNAMICS, CH3NH3PBI3

    Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

ID: 40871425