Enhancing Extraction and Suppressing Cooling of Hot Electrons in Lead Halide Perovskites by Dipolar Surface Passivation.

ABSTRACT: Slowing hot carrier (HC) cooling and improving HC extraction are considered two pivotal factors for enhancing power conversion efficiency in emerging HC photovoltaic applications of perovskites and other materials. Employing ab initio quantum dynamics simulations, we demonstrate the simultaneous slow cooling and efficient extraction of hot electrons at the C₆₀/CsPbI₃ interface through dipolar surface passivation with phenethylammonium and 4-fluorophenethylammonium ligands. The passivation effectively suppresses I-Pb lattice vibrations, weakens the hot electron-phonon interaction in CsPbI₃, and thus slows down the HC cooling. At the same time, the dipolar surface passivation elevates the LUMO + 1 state in C₆₀ and reduces the energy gap for HC extr

SUBMITTER: Zhou Z 

PROVIDER: S-EPMC11528416 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature