Computational Study of Novel Semiconducting ScCT (T = F, Cl, Br) MXenes for Visible-Light Photocatalytic Water Splitting

Seeking candidate photocatalysts for photocatalytic water splitting, via visible light, is of great interest and importance. In this study, we have comprehensively explored the crystal structures, electronic properties, and optical absorbance of two-dimensional (2D) ScCT (T = F, Cl, Br) MXenes and their corresponding photocatalytic water splitting, under the visible-light region, by first-principles calculations. Herein, we have proposed that 2D ScCT MXenes can be fabricated from their layered bulk compounds, alternatively to the traditional chemical etching method. Creatively, we proposed ScCT (T = F, Br) as new materials; the band edge alignments of ScCF can be tuned to meet the water redox potentials at pH = 8.0. It is highlighted that ScCF shows outstanding optical spectra harvested under visible-light wavelength regions, and efficient separation of photo-induced electrons and holes in different zones. These present results provide eloquent evidence and open a new door on the photocatalysis applications of such novel semiconducting MXenes.