First-principles study on the structure and electronic properties of M<sub>2</sub>CS<sub><i>x</i></sub> (M = Sc, Ti, Y, Zr and Hf, <i>x</i> = 1, 2)
Huaijin Zhu, Nianxiang Qiu, Gang Fang, Shiyu Du
Abstract
S-functionalized MXenes have attracted extensive attention as electrode materials for potential metal ion batteries. The M 2 CS is stronger than that of the M 2 CS 2 due to the stronger p–d hybridization between the M-d state and the C/S-p state.
Topics & Concepts
MXenesIonMetalMaterials scienceCrystallographyElectrodeElectronic structureChemistryNanotechnologyPhysical chemistryComputational chemistryMetallurgyOrganic chemistryMXene and MAX Phase Materials2D Materials and ApplicationsFerroelectric and Negative Capacitance Devices