Electronic and optical properties of Y2CCl2 Mxene: Tuning the band gap by biaxial strain

The structural characteristics and qualities of two-dimensional (2D) materials can be engineered and improved for use in practical applications by applying strain. In this study, the structural, electronic, and optical properties of 2D Y2CCl2 MXene are investigated by density functional theory (DFT). Our results show that the transition of bandgap indirect–direct occur under 8 % tensile strain which is related to the electronic states around the Fermi level. Moreover, the phonon spectra indicate that 2D Y2CCl2 can continue to be stable with +8 % strain. The optical properties are investigated under the biaxial strain. The results of the absorption spectrum show that 2D Y2CCl2 has good absorption in the near-infrared, visible, and UV regions. Hence, this material may be used in solar cell applications. Our results indicate that the tunable electronic and optical properties of semiconducting Y2CCl2 MXene make them a promising candidate for the future applications of optoelectronic devices.