Synthesis, physico-chemical characterization, DFT simulation, and field electron behaviour of 2D layered Ti3C2Tx MXene nanosheets

Abstract

Nanostructures of Ti3C2Tx, one of the members of the MXenes family, have been successfully prepared by chemical etching of Al from Ti3AlC2 (MAX phase) using Hydrofluoric Acid (HF) for various etching durations at room temperature. The phase, morphological, structural, and chemical analysis was performed using XRD, FESEM, TEM, Raman, and x-ray photoelectron spectroscopy. The surface morphology of as-synthesized Ti3C2Tx (MXene) phase is characterized by stacks of layered sheets like structures. Field electron emission (FEE) behaviour was investigated at the base pressure of 1 × 10−8 mbar. The pristine Ti3AlC2 (MAX) and Ti3C2Tx (MXene) nanosheets emitters showed values of turn-on field (defined at current density ∼ 1 μA cm−2) as 4.18 and 1.67 V μm−1, respectively. Furthermore, maximum emission current density of ∼ 825 μA cm−2 was extracted from the MXene nanosheets emitter at an applied field of 3.60 V μm−1, in contrast to ∼71 μA cm−2 drawn at 7.31 V μm−1 from the pristine MAX emitter. The MXene nanosheets emitter exhibited good emission current stabilities at pre-set values ∼ 10 and 100 μA over 3 h duration. Work function values of the MAX and MXene nanosheets emitters were measured using a retarding field analyzer, and found to be 4.4 and 3.6 eV, respectively. Extensive ab-initio simulations have been performed to provide structural and electronic properties, as well as for estimating the work function of Ti3C2 layered material. The estimated electronic density of states revealed its metallic character. The improved FEE performance exhibited by the 2D layered Ti3C2Tx (MXene) nanosheets emitter is attributed to its unique morphology characterized by high aspect ratio, metallic electronic properties and relatively lower work function.