First‐Principle and Molecular Dynamics Simulations of Stability, Electronic, Optical, and Photocatalytic Properties of MXenes Monolayers

Abstract

In this article, this study uses density functional theory to investigate the structural, electronic, optical, and photocatalytic properties of the Sc 2 XH 2 MXene monolayers (X = C or N ) under biaxial strain. The thermal and dynamic stabilities of the monolayers are verified through phonon dispersion analyses and ab initio molecular dynamics simulations, confirming robust structural integrity under various conditions. Electronic band structure calculations, performed using both PBE‐GGA and the more accurate HSE06 exchange‐correlation functionals, reveal a striking contrast between the C‐based and N‐based systems: The Sc 2 CH 2 monolayer exhibits semiconducting behavior with HSE06 bandgaps of 1.55, 1.66, 1.78, 1.83, 1.99, 2.07, and 2.01 eV for strains of −6%, −4%, −2%, 0%, 2%, 4%, and 6%, respectively, whereas Sc 2 NH 2 displays metallic characteristics. Optical analysis of the Sc 2 CH 2 monolayer reveals steady reflectivity and pronounced ultraviolet (UV) absorption, indicating its excellent potential for UV‐driven photocatalytic applications. These results underscore the promise of the Sc 2 XH 2 MXene system particularly the Sc 2 CH 2 variant for applications in energy conversion and environmental remediation via photocatalytic water splitting and advanced optoelectronic devices.