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. Recetly, energy storage in materials has become the most researched area. As a result of the reaction of the 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 structures. 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 the hydrofluoric acid etching time. Quantum Espresso program was used for DFT calculation. 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 determined. 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
Keywords
References
- [1] Su X, Zhang J, Mu H, et al. Effects of etching temperature and ball milling on the preparation and capacitance of Ti3C2 MXene. Journal of Alloys and Compounds. 2018;752:32-39. doi:10.1016/j.jallcom.2018.04.152.
- [2] Zhu H. Functional metal carbide nano structures with unique thermal and electrical chemical properties. Published online 2018.
- [3] Shein IR, Ivanovskii AL. Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n = 1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability. Computational Materials Science. 2012;65:104-114. doi:10.1016/j.commatsci.2012.07.011.
- [4] Agartan L, Hantanasirisakul K, Buczek S, et al. Influence of operating conditions on the desalination performance of a symmetric pre-conditioned Ti3C2Tx-MXene membrane capacitive deionization system. Desalination. 2020;477. doi:10.1016/j.desal.2019.114267.
- [5] Lv G, Wang J, Shi Z, Fan L. Intercalation and delamination of two-dimensional MXene (Ti3C2Tx) and application in sodium-ion batteries. Materials Letters. 2018;219:45-50. doi:10.1016/j.matlet.2018.02.016.
- [6] Salim O, Mahmoud KA, Pant KK, Joshi RK. Introduction to MXenes: synthesis and characteristics. Materials Today Chemistry. 2019;14:100191. doi:10.1016/j.mtchem.2019.08.010.
- [7] Eklund P, Rosen J, Persson POÅ. Layered ternary Mn+1AXn phases and their 2D derivative MXene: An overview from a thin-film perspective. Journal of Physics D: Applied Physics. 2017;50(11). doi:10.1088/1361-6463/aa57bc.
- [8] Venkateshalu S, Grace AN. MXenes-A new class of 2D layered materials: Synthesis, properties, applications as supercapacitor electrode and beyond. Applied Materials Today. 2020;18:100509. doi:10.1016/j.apmt.2019.100509.
- [9] Alhabeb M, Maleski K, Mathis TS, et al. Selective Etching of Silicon from Ti3SiC2 (MAX) To Obtain 2D Titanium Carbide (MXene). Angewandte Chemie - International Edition. 2018;57(19):5444-5448. doi:10.1002/anie.201802232.
- [10] Cui G, Zheng X, Lv X, Jia Q, Xie W, Gu G. Synthesis and microwave absorption of Ti3C2Tx MXene with diverse reactant concentration, reaction time, and reaction temperature. Ceramics International. 2019;45(17):23600-23610. doi:10.1016/j.ceramint.2019.08.071.