Electrical and magneto transport in 2D semiconducting MXene Ti2CO2

TL;DR

This study models electrical and magneto-transport properties in 2D Ti2CO2, revealing significant variation in the Hall scattering factor with temperature and doping, and highlighting the roles of different scattering mechanisms.

Contribution

It introduces a computationally efficient method to calculate the Hall scattering factor using ab-initio data, applied to Ti2CO2, and identifies key scattering mechanisms affecting mobility.

Findings

Hall scattering factor varies from 0.2 to 1.3 with temperature and doping

Acoustic phonons primarily limit mobility in Ti2CO2

Piezoelectric scattering significantly influences transport properties

Abstract

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-inito 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.