MXene 2D Ti3C2Tx production and spin-orbit effect (SOI) of Ti3C2(OH)2 in the Electronic Structure

Abstract

Research on new-generation materials to meet the energy needs has begun to attract attention. Energy storage in materials is a general research subject. As a result of the reaction of MAX phase 312 Ti3SiC2 powder with hydrofluoric acid, a new 2D nanosized layered powder called MXene, similar to graphene, was obtained. MXenes, which have been studied in various sectors, especially energy, have attracted the attention of researchers owing to their multilayered structure. When Ti3SiC2 powder was treated with hydrofluoric acid (HF), an accordion-like two-dimensional Ti3C2Tx MXene structure was formed. In MXenes, surface coatings such as –O,–OH, and –F groups, which determine and affect various aspects of 2D materials, such as conductivity, constitute the application area. In this study, Ti3C2(OH)2–O and/or–OH surface terminations were examined using density functional theory (DFT) with the effect of hydrofluoric acid etching time. X-ray diffraction (XRD) and scanning electron microscopy (SEM and FESEM) were used to examine the MXene-phase Ti3C2Tx powder and first-principles calculations were performed. The structural and electronic properties of MAX and MXene compounds were obtained. The spin-orbit effect (SOI) was examined in the electronic structure of MXene. The total and partial densities of states (DOS) with and without spin orbit were calculated.