Mandia, Anup Kumar Koshi, Namitha Anna Muralidharan, Bhaskaran Lee, Seung-Cheol Bhattacharjee, Satadeep 2024-01-19T12:01:14Z 2024-01-19T12:01:14Z 2022-06-17 2022-06 2050-7526 https://pubs.kist.re.kr/handle/201004/115148 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. English Royal Society of Chemistry Electrical and magneto-transport in the 2D semiconducting MXene Ti2CO2 Article 10.1039/d2tc01279k 1 Journal of Materials Chemistry C, v.10, no.23, pp.9062 - 9072 Journal of Materials Chemistry C 10 23 9062 9072 N scie scopus 000803727000001 Materials Science, Multidisciplinary Physics, Applied Materials Science Physics Article TOTAL-ENERGY CALCULATIONS MECHANICAL-PROPERTIES ELECTRONIC-PROPERTIES BORON-NITRIDE TI3C2X2 X SCATTERING NANOSHEETS TRANSPORT CAPACITY LI