Adsorption, sensing and optical properties of molecules on BC3 monolayer: First-principles calculations

Since acetone gas sensors play a key role in air monitoring and non-invasive diagnosis of diabetes, the realization of high-performance acetone gas sensors is highly important. In this study, the adsorption behaviors and optical properties of CH3COCH3, H2, N2, O2, CO2, H2O, HCN, HCOH, and SO2 molecules on the BC3 monolayer were investigated using first-principles calculations to exploit the possibilities of the BC3 monolayer as a roomtemperature acetone sensor. Our results show that the BC3 monolayer as a room-temperature acetone gas sensor has high selectivity and sensitivity, and rapid response and recovery time. Importantly, the adsorption of CH3COCH3 modifies remarkably the optical properties of the BC3 monolayer, whereas the other adsorption has infinitesimal influence.