Many-body effects in an MXene Ti₂CO₂ monolayer modified by tensile strain: GW-BSE calculations.

ABSTRACT: MXenes, two-dimensional (2D) layered transition metal carbide/nitride materials with a lot of advantages including high carrier mobility, tunable band gap, favorable mechanical properties and excellent structural stability, have attracted research interest worldwide. It is imperative to accurately understand their electronic and optical properties. Here, the electronic and optical response properties of a Ti₂CO₂ monolayer, a typical member of MXenes, are investigated on the basis of first-principles calculations including many-body effects. Our results show that the pristine Ti₂CO₂ monolayer displays an indirect quasi-particle (QP) band gap of 1.32 eV with the conduction band minimum (CBM) located at the M point and valence band maximum (VBM) loc

SUBMITTER: Ding YM 

PROVIDER: S-EPMC9417291 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature