Abstract
The detection of volatile organic compounds (VOCs) in exhaled gas is crucial for noninvasive diagnostic applications in lung cancer. Herein, we systematically employed first-principle calculations to investigate the utilization of nanoclay as a sensing material for the development of sensitive biosensors for VOCs. In this study, the effect of VOCs adsorption on the structural and electronic properties of pristine kaolinite (Kaol) and transition metal [TM(II/III)] doped kaolinite [TM(II/III)-Kaol, TM = Fe, Co, and Ni] was investigated. The calculation results show that TM doping induces a slight structural perturbation, and VOCs lead to a decrease in the bandgap of pristine TM(II/III)-Kaol. Additionally, we have comprehensively discussed that the adsorption of VOCs causes significant changes in the electronic behavior of TM(II/III)-Kaol, including density of states, charge transfer, molecular front orbitals, and work functions. In particular, we also have calculated the recovery time to determine the reusability of the designed sensor material. Our results specifically support the fact that TM(II/III)-Kaol can be an attractive sensing material for VOCs biosensors.
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