Multiscale model to enhance near-infrared absorptivity in patterned MXenes

This study investigates the enhancement of near-infrared (NIR) absorption in MXenes using a multiscale modeling approach that integrates density functional theory calculations and finite-difference time domain (FDTD) simulations for obtaining full-wave electromagnetic solutions. We performed a comprehensive investigation of the MXene material architectures, leading to the design of patterned structures with a significantly enhanced absorptivity across the 1–3 µm range, particularly for O2-terminated MXenes. The findings reveal that pyramidal and stacked cubic patterns significantly improve electric field confinement by creating localized resonant modes and side modes along the edges and base of the structures. The detailed understanding of these geometric resonances provides a pathway for designing MXene-based devices optimized for applications such as thermal emitters, infrared sensors, and wavelength-selective absorbers.