NO2 and SO2 adsorption and sensing on Janus B2SeTe: unveiling its electronic, optical, and magnetic properties through DFT and COMSOL†
Abstract
In this study, the electronic, optical, and magnetic characteristics of a two-dimensional Janus B2SeTe monolayer, along with its potential for gas sensing applications, were examined using DFT and COMSOL simulations. The interaction and sensing capabilities of various gas molecules, including CO, CO2, NH3, SO2, H2S, HCN, CH4, and NO2, on the B2SeTe surface were systematically analyzed. Upon geometric optimization, a substantial enhancement in conductivity was observed, increasing by factors of 3.44 × 1013 and 2.44 × 107 upon NO2 and SO2 adsorption, respectively. The pristine B2SeTe monolayer demonstrated remarkable sensitivity and selectivity toward NO2 and SO2, with NO2 showing a notably longer recovery time of 7.2798 × 10−4 s, indicating strong and stable adsorption. The sensor device exhibited an increased response across a concentration range of 25 ppm to 300 ppm, with higher sensitivity to NO2 (0.02068 ppm−1) compared to SO2 (0.00953 ppm−1). Furthermore, B2SeTe displayed optical sensitivity to NO2, and the observed spin splitting under NO2 adsorption revealed its magnetic sensing capability. These findings suggest that the Janus B2SeTe monolayer holds significant promise for future gas sensing applications and environmental monitoring systems.