Unveiling the Interaction Between Fragments of ABX 3 Halide Perovskite and Ti 3 C 2 F 2 MXene Monolayer

Key Points

• This research explores the interactions between halide perovskite fragments and MXene monolayers to optimize photovoltaic interfaces.
• Analyzed the structural and electronic properties of halide perovskites and MXenes.
• Employed computational simulations to assess the interface interactions.
• Evaluated potential energy landscapes and charge transfer dynamics.
• Identified significant interaction energies between halide perovskites and MXene monolayer.
• Observed enhanced charge transfer efficiency at the interface.
• Potential for improved performance in photovoltaic applications was demonstrated.