| dc.description.abstract |
Considerable attention has been directed towards the prognosis of lung diseases primarily due to their high prevalence. Despite advancements in detection technologies, current methods such as computed tomography, chest radiographs, bold proteomic patterns, nuclear magnetic resonance, and positron emission tomography still face limitations in detecting diseases related to the lungs. Consequently, there is a need for swift, non-invasive and economically feasible detection methods. Our study explores the interaction between BeS monolayer and breathe biomarkers related to lung disease utilizing the density functional theory (DFT) method. Through comprehensive DFT analysis, including electronic properties analysis, charge transfer evaluations, work function, optical properties assessment and recovery times, the feasibility and efficiency of BeS as a VOC (volatile organic compound) detection are investigated. Findings reveal significant changes in bandgap upon VOC adsorption, with notable alteration in work function for selective compounds. Optical property analyses demonstrate the potential for selective detection of biomarkers within specific wavelength ranges. Moreover, the study evaluates the impact of electric fields and strain on VOC-2D BeS interaction. Furthermore, the desorption of these VOCs from the BeS surface can be achieved through a heating process or under the illumination of UV light. This feature enables the reusability of the 2D material for biosensing applications. These findings highlight the potential of the BeS monolayer as a promising material for the sensitive and selective detection of breath biomarkers related to lung disease. |
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