Enhanced photocatalytic and spintronic properties in proposed α-MXene family via ferroelectric effect
Year: 2025
Type: article
Abstract: Two-dimensional transition metal carbides (MXenes) have garnered significant attention due to their distinctive physical and chemical properties. In this study, utilizing density functional theory calculations, we introduce a novel phase of transition metal carbide with the space group of R 3 m , designated as α-MXene with the chemical formula M 2 CX 2 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn; X = O, F). Notably, α-MXene possesses an ABBCA atomic layer configuration closely resembles the two-dimensional ferroelectric material α-In 2 Se 3 , distinct from the close packing ABCAB atomic stacking observed in typical MXenes. It is highlighted that α-MXene exhibits adjustable ferroelectric properties with moderate polarization reversal energy barriers, including five rare ferroelectric metals and one Dirac-semimetal. Moreover, α-MXenes not only enable photocatalytic reactions by utilizing infrared light to overcome the band gap restriction of 1.23 eV, but also generate hydrogen and oxygen gases on separate surfaces due to electric field induced by ferroelectric effect. Additionally, ferroelectric tunnel junctions (FTJs) based on α-MXene show exceptionally high tunneling electroresistance ratios (TERs), indicating their suitability for advanced ferroelectric memory device applications. Our research provides a viable strategy for exploring ferroelectric materials within the expansive MXene family and exemplifies the applications of α-MXenes in photocatalysis and spintronics.
Institutions: Xiamen University, Beihang University, Fuzhou University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $1,600
Awards: G1539454363, G2787836016
OpenAlex ID: W4409157601