Hybrid organic-inorganic lead and tin halide perovskites with saturated heterocyclic cations (CH2)nNH2+ and (CH2)nOH+, (n = 2–6): Ab initio study.

We present DFT study on a series of sixty hypothetical lead and tin halide perovskites containing known saturated heterocyclic cations (CH 2 ) n NH 2 + and (CH 2 ) n OH + , (n = 2–6). The calculations are performed using cubic crystal lattice symmetry constraint. According to them, the proposed compounds are analogs of the known photoactive HOIPs. Size of the organic cations determines structural, electronic, and optical properties of the species. Their lattice parameters vary from 5.96 Å to 7.71 Å, while the absorption wavelengths spread over the energy range of [1.37–5.39] eV. The estimated velocities of charge carriers amount to ∼10 5 m/s, whereas their masses are of the order of the free electron mass. Based on the obtained results we conclude that these perovskites may find applications in photovoltaics. [ABSTRACT FROM AUTHOR]