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) located at the Γ point. The optical band gap and binding energy of the first bright exciton are calculated to be 1.26 eV and 0.56 eV, respectively. Under biaxial tensile strains, the lowest unoccupied band at the Γ point shifts downward, while the lowest unoccupied band at the M point shifts upward. Then, a direct band gap appears at the Γ point in 6%-strained Ti₂CO₂. Moreover, the optical band gap and binding energy of the first bright exciton decrease continuously with the increase of the strain due to the increase of the lattice parameter and the expansion of the exciton wave function. More importantly, the absorbed photon flux of Ti₂CO₂ is calculated to be 1.76–1.67 mA cm⁻² with the variation of the strain, suggesting good sunlight optical absorbance. Our work demonstrates that Ti₂CO₂, as well as other MXenes, hold untapped potential for photo-detection and photovoltaic applications.