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

NOx (NO and NO
$_{{2}}\text {)}$
gas molecules are hazardous and deteriorate human health and the environment. This makes the design of efficient sensors for these molecules critical. This article focuses on the adsorption study of NOx (NO and NO
$_{{2}}\text {)}$
gas molecules on hexagonal boron arsenide (h-BAs) monolayer (ML) along with their impact on electronics and optical properties of h-BAs. A detailed study of adsorption energy (
${E}_{\text {ads}}\text {)}$
, total density of states (TDOS), band structure, charge transfer (
${Q}_{T}\text {)}$
, dielectric constant (
$\epsilon _{{1}},\epsilon _{{2}}\text {)}$
, and absorption spectrum (
$\alpha \text {)}$
reveals that h-BAs are well suited for this application. The material shows the highest reported adsorption energy and charge transfer for NOx adsorption. The change in optical properties with NOx adsorption also points toward excellent use of h-BAs toward optical sensing.