Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH2)nPH2+ and (CH2)nSH+, (n=2–6): Ab initio study.

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 ∼105 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. • Novel HOIPs ABX 3 [A=(CH 2) n PH 2 , (CH 2) n SH; n = 2–6; B=Pb, Sn; X = Cl, Br, I] are proposed. • The computed crystal lattice parameters correlate with the sizes of the constituent ions. • The principal direct electronic bandgaps vary from 1.39 eV to 5.26 eV. • The velocities and masses of charge carriers are of the order of 105 m/s and m 0 , respectively. [ABSTRACT FROM AUTHOR]