Electronic structures and optical properties of two-dimensional Sc2 CT2 (T= Cl, F, OH) MXene

Due to their distinctive features, MXenes, a big family of two-dimensional materials made of transition metal carbides, nitrides, or carbonitrides, have generated a lot of interest. Using DFT calculations, the electronic structure, and optical properties of two-dimensional  (M=Sc, T= Cl, OH, F) monolayers were determined. The result obtained from the electronic properties of the materials showed that the two-dimensional ,  monolayers indicated semiconducting properties with an indirect and direct band gap of 1.05, 0.9, and 0.21 eV, respectively. The parts of the real and imaginary dielectric functions were determined in order to study the optical properties of the structures. Two-dimensional monolayers of , , and exhibit better absorption in the visible and ultraviolet spectrum than semiconductor MXene  and , according to the results of absorption characteristics. 2D of , , and  monolayers are attractive candidates for optoelectronic devices, according to electronic and optical properties.