Kotmool, Komsilp

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Kotmool, Komsilp
Alternative Name
Kotmool, K.
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komsilp.ko@kmitl.ac.th

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    Item type:Publication,
    Smart Sensing Characteristics of Tungsten Diselenide (WSe2) Monolayers toward Depression-Related Volatile Organic Compounds
    (2025-03-21)
    Panigrahi, Puspamitra
    ;
    Kotmool, Komsilp
    ;
    Khammuang, Satchakorn
    ;
    Bae, Hyeonhu
    ;
    Gulati, Vandana
    In this study, we designed efficient nanobiosensors based on two-dimensional tungsten diselenide (WSe<inf>2</inf>) 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<inf>ads</inf>) on pristine (WSe<inf>2</inf>) and single Se-vacancy-induced (V<inf>Se</inf>-WSe<inf>2</inf>) monolayers. However, doping single atoms of Co, Fe, and Ni in WSe<inf>2</inf> at small concentrations of 1.33% not only improved the E<inf>ads</inf> values but also altered the electronic structures, which are essential for efficient sensing applications. Among the doped systems, Fe@WSe<inf>2</inf> 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<inf>2</inf> 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.