Smart Sensing Characteristics of Tungsten Diselenide (WSe₂) Monolayers toward Depression-Related Volatile Organic Compounds

In this study, we designed efficient nanobiosensors based on two-dimensional tungsten diselenide (WSe 2 ) monolayers to detect specific volatile organic compounds (VOCs) related to depression, such as butyric acid, furan, N -butylamine, and trimethylamine. First-principles calculations based on density functional theory revealed weak adsorption energies ( E ads ) on pristine (WSe 2 ) and single Se-vacancy-induced (V Se –WSe 2 ) monolayers. However, doping single atoms of Co, Fe, and Ni in WSe 2 at small concentrations of 1.33% not only improved the E ads values but also altered the electronic structures, which are essential for efficient sensing applications. Among the doped systems, Fe@WSe 2 showed tremendous improvement in its adsorption mechanism. Bader charge analysis, electrostatic potential, and work function calculations further validated the VOC sensing capabilities of the single-atom-dispersed WSe 2 monolayers. Additionally, the detection of VOCs under varying temperature and pressure conditions was investigated by using statistical thermodynamic analysis based on the Langmuir adsorption model.