MXene-driven interfacial orbital engineering in TiO2: Elastic confinement, defect self-compensation, and tunable excitonic luminescence in ultralow (TiO2)1-y(Ti3C2Tx)y nanocomposites

Eswaramoorthy, Nandharkumar; Jayavelu, Mani; Anandan, B.; Elaiyaraja, P.; Thangavel, Raguram; Diaz, Francisco Herrera

Abstract

One of the most critical issues in the design of oxide semiconductors is the capability to design optical functionality at ultralow additive concentrations. In this case, prove that a single interfacial process enables trace Ti3C2Tx MXene (0.01-0.05 wt%) to reorganize the structural, electronic, and photonic space of TiO2. XRD and FT-IR examinations demonstrate that development of coherent Ti-O-C interfacial-heterophase and characteristic 2D -> 3D elastic confinement occurs, which minimizes crystal size (36 -> 24 nm), elevates microstrain (1.8 -> 3.0 x10- 3), and leads to controlled reduction of Ti4+-Ti3+. Optical disorder is strongly inhibited despite greater strain and density of dislocation, with an increase in the steepness parameter of Urbach threefold and a sharp reduction in tail-state energy (Eu: 5.65 -> 1.95 e V). Band-gap tunability (3.00 -> 2.71 eV) and increased optical conductivity, as well as the development of direct excitonic luminescence, is observed by optical characterization. The X-ray photoelectron spectroscopy also offers direct data of Ti-O-C interfacial bonding and a progressively growing concentration of Ti3+ species with a rise in MXene concentration. Photoluminescence and CIE chromaticity measurements verify color-tunable emission (lambda dom=430-530 nm) and high color purity (60-80 %), which is attributed to MXene-induced conduction-band shifts (similar to 0.5-1.0 eV) and interfacial orbital hybridization. These findings define that ultralow MXene loadings are not conductive additives, but programmable interfacial architectures which program band alignment, defect self-compensation, and excitonic pathways. This work introduces MXene-based interfacial orbital engineering as a versatile methodology to highperformance optoelectronic material development, which can be used to make colorimetric sensors, applications in tunable light emitters.

Más información

Título según WOS: ID WOS:001691718000001 Not found in local WOS DB
Título de la Revista: JOURNAL OF ALLOYS AND COMPOUNDS
Volumen: 1057
Editorial: ELSEVIER SCIENCE SA
Fecha de publicación: 2026
DOI:

10.1016/j.jallcom.2026.186724

Notas: ISI