Ab-Initio Characterization Of B4c3 Monolayer As A Toxic Gases Sensing Material

The gas sensing behavior of different gas molecules was investigated by means of First-principles calculations based on density-functional theory. Due to the unique properties of the recently predicted B4C3 monolayer, it is widely to be studied and utilized towards the future promising applications of nano-electronics. We study the adsorption behavior of various gas molecules such as NO, H2S, CO, NH3 and SO2 on B4C3 sheet based on the adsorption energy, conductivity, recovery time, work function and charge transfer. The results are compared with other well-known 2D materials based gas sensors like BC3, silicene and germanene and it was found that B4C3 exhibit a preferable gas sensing performance. Charge transfer analysis depicts that CO, NO, and SO2 molecules behave as the charge acceptors whereas H2S and NH3 molecules act as the charge donors. It was also found that a 99% change in the band structure of B4C3 monolayer after the adsorption of NO shows an excellent increase in the conductivity. The calculated work function of B4C3 monolayer after the adsorption of gas molecules decreases for H2S, NH3, SO2 and NO while an increase was observed in the case of CO. This decrease in work function shows an inclination of B4C3 monolayer towards the gas sensing applications. The variation in bandgap affects the sensitivity and selectivity of B4C3 that exhibits its applications for utilization in gas sensing applications.