Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study

Level of economic development of countries in post-epidemic years has been significantly improved by the rapid recovery of trade and industry. Nevertheless, main issue of harmful gas emissions has been refocused. The first point to overcome this challenge is to employ proper approaches for convenient, accurate, and real-time monitoring of harmful gases. In present work, B3O3 monolayer gas sensor has been offered for monitoring harmful formaldehyde (HCHO) gas based on first-principles DFT computations. The negative adsorption energy (Eads) values of HCHO/B3O3 complex indicates that adsorption of HCHO on B3O3 monolayer is a exothermic process and energetically desirable. Findings reveal considerable alterations in electronic attributes as well as adsorption for HCHO gas on B3O3 surface and density of states. The recovery time of B3O3 sensor for HCHO molecule detection is estimated to be 5.31 x 10-8 s, suggesting that regeneration of sensor is fast at ambient temperature. Hence, B3O3 is a potent candidate for HCHO molecule detection and will promote experimentalists to design an efficient gas sensor.