Theoretical exploration of the potential applications of Sc-based MXenes

Abstract

Herein, we systematically explored the electronic properties of Sc-based MXenes via first-principles calculations, with the aim to extend their applicability. OH-Functionalized carbides and OH/SH-terminated nitrides manifest ultralow work functions, potential in field-effect transistors. Furthermore, we identified three novel semiconductors (Sc₂CCl₂, Sc₂C(SH)₂, and Sc₂NO₂). Specifically, Sc₂NO₂ is a spin gapless semiconductor, promising for spintronics. Type-II heterojunctions are readily available between Sc-based semiconducting MXenes, facilitating charge separation for optoelectronics and solar energy conversion. Further photocatalytic analysis indicates that Sc₂CCl₂ is capable of oxidizing H₂O into O₂.