First principles investigations of Cobalt and Manganese doped boron nitride nanosheet for gas sensing application

In the present study, Cobalt (Co) and Manganese (Mn) doped Boron Nitride nanosheet (BNNS) has been designed for density functional theory calculation. The variation in structural, electronic, and optical properties of BNNS due to Co and Mn doping has been studied along with the gas sensing ability of the designed nanosheets towards CH4, H2S, NH3, O3, PH3, and SO2 hazardous gases. Co and Mn doping in the BNNS result in an insulator-toconductor and insulator-to-semiconductor transition, respectively. Co and Mn-doped BNNS show a stronger interaction with the selected gases resulting in high adsorption energy. The designed sheets show the strongest interaction with the O3 molecule resulting in a very high recovery time. Though doping results in significant structural deformation of the BNNS, a slight variation in bond length is observed due to gas adsorption. BNNS demonstrate a substantial drop in the band gap due to O3 and SO2 adsorption. In other cases, significant variations in the band gap of all the designed sheets are observed after gas adsorption. All the structures show a very high absorption coefficient of 105 cm-1 order which shows a slight peak shifting due to the interaction with toxic gases.

Automated summary

In this study, Co and Mn doped BNNS were designed for density functional theory calculation. The effect of Co and Mn doping on the structural, electronic, and optical properties of BNNS was investigated. The gas sensing ability of the designed nanosheets towards several hazardous gases was also studied. Co and Mn doping resulted in insulator-to-conductor and insulator-to-semiconductor transitions in BNNS, respectively. The designed nanosheets showed stronger interaction and higher adsorption energy with the selected gases. The interaction with O3 molecule resulted in the highest recovery time.