Biosensor for the early diagnosis of lung cancer: A DFT study on the applicability of metal-doped graphene structures

Abstract

The usability of metal-doped graphene structures as biosensor was investigated to develop a preliminary diagnosis of lung cancer in this study. The adsorption and sensing properties of graphene structures formed by doping metal atoms (Pt, Pd, Ni, Ir and Cu) toward aniline, toluene, styrene and benzene gases were examined. Using the DFT/WB97XD method with 6–31 G (d, p)/LANL2DZ basis sets, significant charge transfer from the target gases to the metal-doped graphene structures were observed. After adsorption, the HOMO-LUMO gap values of graphene structures doped with Pt, Cu, and Ni atoms have decreased. All adsorption processes are spontaneous according to the adsorption Gibbs free energy. The findings indicate that copper-doped and platinum-doped graphene have strong potential as electronic and work function sensors for detecting aniline, toluene, styrene, and benzene, which are biomarkers for lung cancer.