Enhanced Nitrogen Oxide Adsorption on Boron‐DoPED AsP Monolayers: A DFT Investigation of Quantum Mechanical Mechanisms

ABSTRACT The weak interaction between pristine 2D arsenic‐phosphorus (AsP) monolayers and nitrogen oxides (NO, NO 2 ) hinders their gas‐sensing utility. Density functional theory calculations investigate the enhanced adsorption mechanisms of boron‐doped AsP. Boron preferentially substitutes arsenic, forming a stable configuration (formation energy: −2.37 eV) that converts weak physisorption to strong chemisorption. Adsorption energies and residence times of NO/NO 2 are significantly increased, with Bader charge analysis showing a 2.3–2.9‐fold charge transfer enhancement. Electronic structure analysis reveals pronounced bandgap narrowing and orbital hybridization, confirmed by charge density difference plots. The climbing‐image nudged elastic band method and molecular dynamics simulations verify adsorbed species stability. Boron‐doped AsP exhibits superior NO 2 selectivity over interferents (adsorption energy difference >1.27 eV). This work elucidates a synergistic doping mechanism, laying a theoretical foundation for high‐performance 2D gas sensors.