Development of B3O3 monolayer as a highly sensitive sensor for detection of acetone molecule: A DFT analysis

The world witnessed significant economic growth due to the rapid recovery of businesses and industries in the post-epidemic era. Nonetheless, the problems of the emission of harmful gases, with all its attendant dangers, have recently attracted considerable attention. Using effective methods to accurately monitor these harmful gases is the first thing to be done for solving these problems. Within this work, by means of the first-principles density functional theory, a B3O3 monolayer (B3O3ML) gas sensor was introduced in order to monitor the harmful gas acetone (ACT). The negative adsorption energies of the complex of ACT/B3O3ML demonstrated that adsorption of the ACT molecules over the B3O3ML was favorable in terms of energy and the process of adsorption was exothermic. After the adsorption of ACT on the surface of the B3O3ML, there were noticeable changes in the electronic properties of ACT and in the density of sates. The recovery time of the B3O3ML for the detection of the ACT molecule was estimated to be 2.07 × 10−5 s, suggesting the rapid regeneration of the sensor at room temperature. Hence, the B3O3ML is a promising candidate for detecting the ACT molecule and will inspire experimentalists to design an efficient gas sensor.