Exploring the Interaction of BeS Monolayer and Lung Disease Biomarkers: Potential Material for Biosensing Applications

ABSTRACT Considerable attention has been directed toward the prognosis of lung diseases primarily due to their high prevalence. Despite advancements in detection technologies, current diagnosis methods still face limitations in detecting diseases related to the lungs. Consequently, there is a need for swift, noninvasive, and economically feasible detection methods. Our study explores the interaction between the BeS monolayer and breath biomarkers related to lung disease. Through comprehensive DFT analysis, including electronic and optical properties assessment, recovery times, the feasibility and efficiency of BeS as a VOC detection are investigated. Findings reveal significant changes in DOS upon VOC adsorption, with notable alterations 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.