Effect of vacancies on the structural and electronic properties of TiCO.

TiCO MXene is widely considered as a potential candidate material for sensors and optical devices. In this paper, first-principles calculations are performed to investigate the structural and electronic properties of pristine and vacancy defect TiCO monolayer. The results indicate that C-vacancy is energetically more favorable than Ti-vacancy and O-vacancy because of the smaller formation energy of C vacancy.