Computation Study of WSe2 Monolayer for Biomarker in Lung Cancer

Using Quantum ATK, a computational study of WSe2 as a sensing material is explored using density functional theory (DFT) to investigate properties such as band structure, density of states (DOS), adsorption energy, charge transfer, and recovery time. We propose WSe2 as a potential biosensor for detecting two commonly exhaled volatile organic compounds (VOCs) in lung cancer, isoprene (C5H8) and propanal (C3H6O). For WSe2-C5H8, we measured -0.9 eV adsorption energy and 1.031e charge transfer, and for WSe2-C3H6O, we measured -0.39 eV adsorption energy and 0.004e charge transfer. As a result, the WSe2-C5H8 has less adsorption energy and more charge transfer than the WSe2-C3H6O system. Furthermore, the recovery time for C5H8 is 1.07s compared to 4.4 x 10^-7s for C3H6O at 348 K.