Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc<sub>2</sub>CXT, X = O, F, OH; T = C, S, N
Sadan Ozcan, Blanca Biel
Abstract
DFT investigation of the structural, electronic and magnetic properties of the Janus MXene MXT (M: Sc 2 C, X: O, F, OH, T: C, N, S) family, revealing transition to a semiconductor character and half-metallicity for some selected functionalizations.
Topics & Concepts
MXenesSpintronicsJanusMaterials scienceMagnetic momentCondensed matter physicsAntiferromagnetismGround stateFerromagnetismDensity functional theoryBand gapCrystallographyNanotechnologyChemistryPhysicsComputational chemistryAtomic physicsMXene and MAX Phase Materials2D Materials and ApplicationsBoron and Carbon Nanomaterials Research