MXene-Engineered Cs₂AgBiBr₆ Perovskite Solar Cells: Rational Screening and Interfacial Dynamics for Lead-Free Photovoltaics.

ABSTRACT: MXenes have demonstrated exceptional performance in energy applications, yet their potential in photovoltaic systems, particularly in lead-free perovskite solar cells (PSCs), remains underexplored, with no strategic studies addressing how MXene composition influences critical photovoltaic performance. Here, we present the first strategic screening of M₂X-type MXenes (including Hf₂CT_x, Zr₂CT_x, Ta₂CT_x, Nb₂CT_x, Mo₂CT_x, and V₂CT_x) for rational heterojunction design with Cs₂AgBiBr₆, focusing on the interplay between properties of MXenes and photovoltaic performance. Density functional theory (DFT) calculations reveal that MXenes can

SUBMITTER: Yang L 

PROVIDER: S-EPMC12412566 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature