Enhanced Optoelectronic Traits of Monolayer h-BAs for Augmented NOx (NO and NO₂) Gas Sensing

NO x (NO and NO 2 ) gas molecules are hazardous and deteriorate human health and the environment. This makes the design of efficient sensors for these molecules critical. This paper focuses on the adsorption study of NO x (NO and NO 2 ) gas molecules on hexagonal Boron Arsenide (h-BAs) monolayer along with their impact on electronics and optical properties of h-BAs. A detailed study of adsorption energy (E ads ), total density of states (TDOS), band structure, charge transfer (Q T ), dielectric constant (ϵ 1 , ϵ 2 ), and absorption spectrum (α) reveals that h-BAs is well suited for this application. The material shows the highest reported adsorption energy and charge transfer for NO x adsorption. The change in optical properties with NO x adsorption also point towards excellent use of h-BAs towards optical sensing.