MoSe2 nanosheet as a lung cancer biosensor: A DFT study

Abstract

Early cancer diagnosis strongly relies on finding appropriate materials for the detection of respected biomarkers. For the first time, we have theoretically investigated the capability of the MoSe2 monolayer to detect three lung cancer biomarkers, including hexanal, nonanal, and p-cresol. To this end, adsorption performance, bandgap alteration, and charge transfer of the MoSe2 monolayer upon exposure to the three biomarkers were studied using density functional theory. The results, in all cases, indicate that the charge transfer is from the monolayer to the adsorbed biomarkers, and the adsorption of biomarkers decreases the bandgap of the monolayer, approving the p-type sensing character of the MoSe2 monolayer. This is in complete agreement with the band structure analysis of the material and the previous reports in the literature. Our findings demonstrated the appropriate performance of the MoSe2 monolayer in terms of the physisorption of the lung cancer biomarkers and desirable recovery times in the desorption process. Further performance enhancement of MoSe2 as a lung cancer biosensor can be the subject of future studies.