DFT Modeling of a MoS2 Monolayer for C6H12 and C4H8O Detection in Lung Cancer

In this paper, we have presented the computational study of MoS
2
as a sensing material with the help of density functional theory (DFT) to examine the adsorption and electronic properties, such as band structure, density of states (DOS), adsorption energy, charge transfer and recovery time are examined. Out of many VOCs that are present in lung cancer, here we have focused on only two VOCs i.e., isobutyraldehyde (C
4
HsO) and methylcyclopentane (C$\epsilon \mathrm{H}_{12}$) has been analyzed using MoS
2
material. MoS
2
-C
4
HsO, has the adsorption energy of -0.79eV and 0. 06e charge transfer, and for MoS
2
-$\epsilon$ H
12
, the adsorption energy is -1.13eV and 0. 49e charge transfer. After the adsorption of VOC, the changes in the electronic properties were also observed. These findings suggest that Mo$\mathrm{S}_{2-}\epsilon \mathrm{H}_{12}$ is strongly adsorbed as compared to MoS
2
-C
4
HsO system. Furthermore, the calculated recovery time for C
4
HsO is 22.7 s and 1.2× 10
⁷
s for C$\epsilon \mathrm{H}_{12}$ at 29S K.