DFT Study of P-Doped WSe₂ Monolayer-Based VOC Sensor for Diagnosis of Lung Cancer

The investigation of respired breath was done to examine the potential of the P-doped WSe<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> (P-WSe<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>) monolayer for identifying biomarkers associated with lung cancer (LC). The geometric adsorption, and electronic characteristics of the P-WSe<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> monolayer, for three Volatile Organic Compounds (VOCs), namely, 2-propenal (C3H4O), propanal (C3H6O), and isoprene (C5H8) are investigated based on the Density Functional Theory (DFT). The Adsorption Energy <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$(\mathrm{E}_{\text{ad}})$</tex> was calculated to be -0.6 eV, -0.57 eV and -1.31 eV for C3H4O, C3H6O, and C5H8 gas, respectively. The Density of States (DOS), binding energy, charge transfer, and desorption time at temperatures 298 K, 348 K and 398 K have been reported in this work.