Monolayer B3C2P3: A promising candidate as N-containing gases sensor and/or capturer with high Sensitivity, selectivity and reversibility

Rapid detection of toxic gases is a crucial and challenging task for industrial production and disease detection. In this work, the B3C2P3 monolayer is found to be an excellent NH3, NO2 and NO sensing material by first-principles calculations. Our results reveal that B3C2P3 exhibits chemical adsorption of NH3 and NO2 and strong physical adsorption of NO, with adsorption energies (Eads) of -0.37 eV, -0.47 eV and -0.22 eV, respectively. Notably, B3C2P3 shows negligible adsorption strength towards gases such as CO, CO2, H2O, H2S, CH4, N-2 and O-2 (Eads > -0.17 eV). The calculated current-voltage curves possess a significant response of B(3)C(2)P(3 )after adsorption of NH3, NO2 and NO and the current value increasing by 3.5, 8.8, and 4.7 folds at the voltage of 0.7 V, respectively. Furthermore, the recovery times of the three gases on the B3C2P3 surface are less than 8.15 mu s at room temperature. Additionally, it is found that the adsorption energy of NH3 on B3C2P3 can be easily regulated by applying strain, which implies that the capture/releases process is reversible. Based on these findings, we propose that B3C2P3 is a promising material for sensing or capturing N-containing gases with high sensitivity, selectivity and reversibility.