Rapid Detection of Explicit Volatile Organic Compounds for Early Diagnosis of Lung Cancer Using MoSi2N4 Monolayer.

Abstract

In this study, we investigate the adsorption of MoSi2N4) and MoSi2N4-VNtowards five potential lung cancer volatile organic compounds (VOCs).Density functional theory calculations reveal that MoSi2N4 weakly adsorb the mentioned VOCs, whereas introduction of nitrogen vacancies significantly enhances the adsorption energies ([[EQUATION]]), both in gas phase and aqueous medium. The MoSi2N4-VN monolayers exhibit a reduced bandgap and facilitate charge transfer upon VOCs adsorption, resulting in enhanced [[EQUATION]] values of -0.83, -0.76, -0.49, -0.61, and -0.50 eV for 2,3,4-trimethyl hexane, 4-methyl octane, o-toluidine, Aniline, and Ethylbenzene, respectively. Bader charge analysis and spin-polarized density of states (SPDOS) elucidate the charge redistribution and hybridization between MoSi2N4-VN and the adsorbed VOCs. The work function of MoSi2N4-VN is significantly reduced upon VOCs adsorption due to induced dipole moments, enabling smooth charge transfer and selective VOCs sensing. Notably, MoSi2N4-VN monolayers exhibit sensor responses ranging from 16.2% to 26.6% towards the VOCs, with discernible selectivity. Importantly, the recovery times of the VOCs desorption is minimal, reinforcing the suitability of MoSi2N4-VN as a rapid, and reusable biosensor platform for efficient detection of lung cancer biomarkers. Thermodynamic analysis based on Langmuir adsorption model shows improved adsorption and detection capabilities MoSi2N4-VN under diverse operating conditions of temperatures and pressures.