Electrical and magneto-transport in the 2D semiconducting MXene Ti2CO2

The Hall scattering factor is formulated using Rode's iterative approach to solving the Boltzmann transport equation in such a way that it may be easily computed within the scope of ab initio calculations. Using this method in conjunction with density functional theory based calculations, we demonstrate that the Hall scattering factor in electron-doped Ti2CO2 varies greatly with temperature and concentration, ranging from 0.2 to around 1.3 for weak magnetic fields. The electrical transport was modelled primarily using three scattering mechanisms: piezoelectric scattering, acoustic scattering, and polar optical phonons. Even though the mobility in this material is primarily limited by acoustic phonons, piezoelectric scattering also plays an important role which was not highlighted earlier.

Automated summary

The study introduced a new method to calculate the Hall scattering factor, combined with density functional theory calculations, revealing significant variations of the Hall scattering factor in electron-doped Ti2CO2 at different temperatures and concentrations. The electrical transport was primarily influenced by piezoelectric scattering, acoustic scattering, and polar optical phonons, with the highlighted role of piezoelectric scattering in limiting the mobility of the material.