Tight-binding investigation of the electronic properties for M3C2T2 (M = Sc, Ti; T = O, F) MXene zigzag nanoribbons

Abstract

Computational studies on the electronic properties are carried in a new type of MXene monolayer with a general chemical formula M3C2T2 (M = Sc, Ti; T = O, F) using the Slater-Koster formulation based on the tight-binding approximation. Our results demonstrate that this method not only closely aligns with the outcomes of density functional theory (DFT) calculations but also offers significantly improved calculation speed compared to DFT. As such, it presents a more optimal model for probing the electronic structure of M3C2T2 MXene nanostructures. Also, we show that the creation of Sc3C2F2 and Ti3C2O2 zigzag nanoribbons can cause a transition phase of metal to p-type and n-type semiconductor with a controllable gap in the range of 0–2.11 eV and 0–1.84 eV, respectively. The changes in energy gaps of both materials make them suitable for detection, particularly in the visible region and the infrared spectrum.