Nanoscale size effects in α-FAPbI₃ evinced by large-scale ab initio simulations.

ABSTRACT: Formamidinium-lead-iodide (FAPbI₃) has a rich phase diagram, and long-range correlation between the organic cations and lattice dipoles can influence phase transitions and optoelectronic properties. System size effects are crucial for an appropriate theoretical description of FAPbI₃. We perform a systematic ab initio study on the structural and electronic properties of the photoactive phase of FAPbI₃ as a function of system size. To ensure an accurate theoretical description, three criteria must be satisfied: the (correct) value of the band gap, the extent (or the absence of) structural distortions, and the zeroing out of the total dipole moment. The net dipole moment vanishes as the system size increases due to PbI₆ octahedra distortions rather

SUBMITTER: Carnevali V 

PROVIDER: S-EPMC12289870 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature