Influence of topological defects on the nitrogen monoxide-sensing characteristics of graphene-analogue BN

Electronic response of pristine and topologically defected boron nitride nano-sheets (h-BN) toward nitrogen monoxide (NO) molecule was investigated using density functional theory calculations. It was found that NO is weakly adsorbed on the pristine sheet, releasing an energy of 4.0 kcal/mol, and the conductance and gap of the sheet are slightly changed. Although both Stone-Wales and mono-vacancy defects make the sheet more reactive toward NO, mono-vacancy defect seems to be an inappropriate strategy to manufacture NO chemical sensors due to the longer recovery time. Our calculations show that the HOMO/LUMO gap of the pristine and Stone-Wales defected h-BN sheet are significantly decreased about 42% and 35%, respectively, upon NO adsorption which may increase the electrical conductance of the sheet and it might be potentially used in NO sensors.