Electronic Nature Transition and Magnetism Creation in Vacancy-Defected Ti<sub>2</sub>CO<sub>2</sub> MXene under Biaxial Strain: A DFTB + U Study
Taoufik Sakhraoui, František Karlický
Abstract
. Moreover, we show that double C-vacancies maintain magnetism. Our findings provide important characteristics for the application of the most frequent MXene material and should motivate further investigations because experimentally achieved MXenes always contain point defects.
Topics & Concepts
Vacancy defectCondensed matter physicsMaterials scienceMagnetismMagnetic momentFermi levelElectronic structureSemiconductorMagnetizationDensity functional theoryMagnetic semiconductorBand gapChemistryMagnetic fieldPhysicsComputational chemistryElectronOptoelectronicsQuantum mechanicsMXene and MAX Phase Materials2D Materials and Applications