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 WSe
2
as a potential biosensor for detecting two commonly exhaled volatile organic compounds (VOCs) in lung cancer, isoprene (C
5
H
8
) and propanal (C
3
H
6
O). For WSe
2
-C
5
H
8
, we measured -0.9 eV adsorption energy and 1.031e charge transfer, and for WSe
2
-C
3
H
6
O, we measured -0.39 eV adsorption energy and 0.004e charge transfer. As a result, the WSe
2
-C
5
H
8
has less adsorption energy and more charge transfer than the WSe
2
-C
3
H
6
O system. Furthermore, the recovery time for C
5
H
8
is 1.07s compared to 4.4 x 10
^-7
s for C
3
H
6
O at 348 K.