Hall Scattering Factors for Surface Termination Group Detection in Semiconducting MXenes: Unraveling Transport Behavior in 2D Materials

Magnetotransport phenomena, especially in two-dimensional (2D) materials, have attracted a lot of attention due to their unique electronic properties and potential applications in various fields [1,2,3,4]. Understanding the transport behavior in these materials is crucial to elucidating their underlying physics and developing advanced electronic devices. In this study, we focus on developing a method to calculate the Hall scattering factor, a key parameter in magnetotransport studies, using Rodes' iterative approach. Our goal is to enable the calculation of this factor as part of ab initio calculations, thus providing a valuable tool for studying the transport properties of 2D materials. We formulate the Hall scattering factor in the context of the <i>ab initio</i> method [5] and present it in the calculation of Hall scattering factors of semiconducting Mxenes such as Sc₂CF₂, Sc₂CO₂ and Sc₂C(OH)₂. By including elastic (acoustic and piezoelectric) and inelastic (polar optical phonon) scattering mechanisms, we model the electrical transport in these MXenes [6]. In particular, we find that polar optical phonon scattering is the most important mechanism in these materials. Interestingly, we observe a clear behavior of the Hall factor over a range of carrier concentrations. Specifically, Sc2CF2 exhibits an exceptionally high Hall factor of 2.49, while Sc₂CO₂ displays a relatively small value of approximately 0.5. In contrast, Sc₂C(OH)₂ achieves the ideal value of 1. This fascinating behavior of the Hall factor holds significant promise for surface group identification in MXenes, addressing a longstanding challenge that has perplexed researchers in the field. Furthermore, our findings shed light on the role of various scattering mechanisms and highlight the intriguing behavior of the Hall factor in different materials. This work contributes to the understanding of magnetotransport phenomena in 2D materials and offers a pathway towards harnessing their unique properties for future electronic applications.<br/><br/>References:<br/>[1] Gehring P, Gao B, Burghard M, Kern K. Two-dimensional magnetotransport in Bi2Te2Se nanoplatelets. Applied Physics Letters. 2012 Jul 9;101(2):023116.<br/>[2] Desai DC, Zviazhynski B, Zhou JJ, Bernardi M. Magnetotransport in semiconductors and two-dimensional materials from first principles. Physical Review B. 2021 Apr 7;103(16):L161103.<br/>[3] Ling X, Wang H, Huang S, Xia F, Dresselhaus MS. The renaissance of black phosphorus. Proceedings of the National Academy of Sciences. 2015 Apr 14;112(15):4523-30.<br/>[4] Akinwande D, Huyghebaert C, Wang CH, Serna MI, Goossens S, Li LJ, Wong HS, Koppens FH. Graphene and two-dimensional materials for silicon technology. Nature. 2019 Sep 26;573(7775):507-18.<br/>[5] Mandia AK, Koshi NA, Muralidharan B, Lee SC, Bhattacharjee S. Electrical and magneto-transport in the 2D semiconducting MXene Ti 2 CO 2. Journal of Materials Chemistry C. 2022;10(23):9062-72.<br/>[6] Koshi NA, Mandia AK, Muralidharan B, Lee SC, Bhattacharjee S. Can magneto-transport properties provide insight into the functional groups in semiconducting MXenes?. Nanoscale. 2023.