Surface modification of titanium carbide MXene monolayers (Ti2C and Ti3C2) via chalcogenide and halogenide atoms

Inspired by the recent successful growth of Ti₂C and Ti₃C₂ monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti₂C and Ti₃C₂ monolayers with chalcogenide and halogenide atoms by means of density functional theory calculations.