Surface Termination Dependent Work Function and Electronic Properties of Ti3C2Tx MXene

TL;DR: In this article, the electronic properties of Ti3C2Tx for different surface terminations, as achieved by different annealing temperatures, with the help of photoelectron spectroscopy, inverse photo-electron, and density functional theory calculations, were investigated.

Abstract: MXenes, an emerging family of 2D transition metal carbides and nitrides, have shown promise in various applications, such as energy storage, electromagnetic interference shielding, conductive thin films, photonics, and photothermal therapy. Their metallic nature, wide range of optical absorption, and tunable surface chemistry are the key to their success in those applications. The physical properties of MXenes are known to be strongly dependent on their surface terminations. In this study, we investigated the electronic properties of Ti3C2Tx for different surface terminations, as achieved by different annealing temperatures, with the help of photoelectron spectroscopy, inverse photoelectron spectroscopy, and density functional theory calculations. We find that fluorine occupies solely the face-centered cubic adsorption site, whereas oxygen initially occupies at least two different adsorption sites, followed by a rearrangement after fluorine desorption at high annealing temperatures. The measured electroni...