Study of Carbon monoxide adsorption on B-N doped hydrogenated Sn nanoribbons towards nanosensor applications

Abstract

This study utilized Van der Waals corrected density functional theory (DFT) and nonequilibrium Green's function (NEGF) to consider the potential of hydrogenated Armchair stanene nanoribbons of width 8 (HASnNR(8)) for CO gas detection. The study analyzed the most stable adsorption configuration, charge transfer, electronic transport, adsorption energy, sensitivity and electronic properties of CO gas molecules on HASnNR(8), both before and after B-N doping. The results showed that B-N doping led to a significant increase in adsorption energy and a gap opening at the Gamma point, resulting in semiconductor behavior. Analysis of charge transfer indicated that CO molecules acted as donors to HASnNR(8). Moreover, there was a notable change in the transmission functions of CO adsorbed on B-N doped HASnNR(8) compared to pure HASnNR(8). Based on the I-V characteristics, the study concluded that CO molecules could be easily detected after B-N doping. Finally, the study performed a recovery time analysis and sensitivity CO adsorbed on bare and B-N doped HASnNR(8) surfaces, with the results indicating that B-N doped HASnNR is a promising material for CO molecule sensing applications.