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Smart Sensing Characteristics of Tungsten Diselenide (WSe2) Monolayers toward Depression-Related Volatile Organic Compounds
Author(s)
Panigrahi, Puspamitra
Khammuang, Satchakorn
Bae, Hyeonhu
Gulati, Vandana
Hussain, Tanveer
Date Issued
March 21, 2025
Type
Article
Abstract
In this study, we designed efficient nanobiosensors based on two-dimensional tungsten diselenide (WSe2) 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 (Eads) on pristine (WSe2) and single Se-vacancy-induced (VSe-WSe2) monolayers. However, doping single atoms of Co, Fe, and Ni in WSe2 at small concentrations of 1.33% not only improved the Eads values but also altered the electronic structures, which are essential for efficient sensing applications. Among the doped systems, Fe@WSe2 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 WSe2 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.
Citation
ACS Applied Nano Materials, 8(11), 5685-5693, 2025