BN-Engineered Quasi-2D Fullerene Monolayers as High-Performance Platforms for Volatile Organic Compound Capture and Detection

This study employs first-principles density functional theory (DFT) to investigate the adsorption behaviour of volatile organic compounds (VOCs) on pristine and BN-doped quasi-two-dimensional (qTP) C60 fullerene sheets. Three models—undoped C60 , single BN-pair doped (C58 B1 N1 ), and multi-pair doped (C50 B5 N5 )—were systematically analyzed to evaluate structural stability, electronic modulation, and adsorption characteristics. Results reveal that single-pair BN doping drastically enhances VOC adsorption, particularly for polar molecules such as formaldehyde (HCHO), exhibiting an adsorption energy of 0.47 eV, a band gap reduction from 1.08 eV to 0.20 eV, and a conductivity increase up to 1016 (σ /τ) Ω−1 cm−1 s−1 at 300 K. Charge density difference and Bader charge analyses confirm strong charge transfer and orbital hybridization between HCHO and the doped surface. These findings demonstrate that controlled BN substitution significantly improves surface reactivity and sensitivity, establishing BN-doped fullerene monolayers as superior and tunable platforms for VOC detection and environmental monitoring applications.