We conducted a DFT study of the B2N monolayer pairing with the O-containing volatile organic compounds (O-containing VOCs) in exhaled breath, viz. acetone, ethanol, methanol, and formaldehyde. The most stable configuration of O-containing VOCs on the B2N sheet is also considered and compared with the adsorbed H2O on the desired monolayer. The adsorption energy when both water and O-containing VOC molecules are present shows that the O-containing VOC molecules can be effectively adsorbed on the surface of B2N while maintaining stability in the presence of water molecules. The adsorption energy values for the most stable acetone/B2N, ethanol/B2N, methanol/B2N, formaldehyde/B2N, and H2O/B2N complexes are -0.50, -0.61, -0.56, -0.87, and -0.41 eV, respectively. The computed recovery time at 300 K for the desired complexes without radiation ranges from 2.6 × 10-4 to 440 seconds. Using non-equilibrium Green's function, the electrical current is calculated separately as a function of applied bias voltage of 0-2 volts for each O-containing VOC. The percentage increase in the band gap of the desired B2N sheet is 5, 19, 25, and 35% upon interaction with methanol, formaldehyde, acetone, and ethanol, respectively. These findings highlight the notable sensing capabilities of the desired B2N sheet when compared to other sensors such as the BC6N sheet, pristine MoSe2 monolayer, and phosphorene. Moreover, these findings may have implications for the potential use of B2N nanosheets for the detection of O-containing VOCs in human breath, enabling early disease diagnosis.
Read full abstract