Ab initio study of Ti-doped C3N nanosheet as COCl2, O3, and HCN gas sensor

Program: B.Sc

Semester:

Session: 2018-2019

Pages:

Publication: Computational and Theoretical Chemistry

Published On:

In the present study, we designed the pristine C3N and Ti-doped C3N nanosheets to investigate the geometrical, electrical, and optical properties using density functional theory calculation. The negative value of the cohesive energy of both nanosheets indicates the structures are energetically stable. Ti-doping in C3N results in a conductor-to-semiconductor transition with a band gap of 0.15 eV. We studied the adsorption of COCl2, O3, and HCN gas molecules on the designed structures. The adsorption energy for COCl2, O3, and HCN gases significantly increased to -8.63, -9.80, and -5.98 eV respectively after Ti-doping. A significant variation in the band gap of Ti-doped C3N is observed due to gas adsorption. The complex structures show a high absorption coefficient of over 104 cm-1 in the visible range with a significant red/blue shifting of absorption peaks. The study proves the Ti-doped C3N to be a potential candidate for sensing COCl2, O3, and HCN gases.