DFT based study of transition metals (Au,Ag,Pd& Pt) doped graphitic carbon nitride (gCN) monolayer as a CO gas sensor

Abstract

Abstract In the present study, we explored the sensing behavior of pristine gCN and transition metal (Au, Ag, Pd and Pt) doped gCN monolayer for CO gas molecule using DFT calculations. Structural and electronic properties such as adsorption energy, band structure and density of states (DOS) have been investigated. An increase of 17.03%, 15.08%, 2.24% and 4.99% is observed for Au, Ag, Pd and Pt doped gCN as compared to pristine gCN towards CO gases. Moreover the band gap also decreases considerably after doping transition metals in it which futher reduces after introduction of CO gas. DOS value also increases. The study revealed that the sensing performance of gCN is enhanced by doping the pristine form with the transition metals (Au, Ag and Pt) and hence doped gCN can be a favorable material for CO gas sensing.