First-Principles Insight into a Ru-Doped SnS(2) Monolayer as a Promising Biosensor for Exhale Gas Analysis

[Image: see text] Realizing the diagnosis of lung cancer at an inchoate stage is significant to get valuable time to conduct curative surgery. In this work, we relied on a density functional theory (DFT)-proposed Ru–SnS(2) monolayer as a novel, promising biosensor for lung cancer diagnosis through exhaled gas analysis. The results indicated that the Ru–SnS(2) monolayer has admirable adsorption performance for three typical volatile organic compounds (VOCs) of lung cancer patients, which therefore results in a remarkable change in the electronic behavior of the Ru-doped surface. As a consequence, the conductivity of the Ru–SnS(2) monolayer increases after gas adsorption based on frontier molecular orbital theory. This provides the possibility to explore the Ru–SnS(2) monolayer as a biosensor for lung cancer diagnosis at an early stage. In addition, the desorption behavior of three VOCs from the Ru–SnS(2) surface is studied as well. Our calculations aim at proposing novel sensing nanomaterials for experimentalists to facilitate the progress in lung cancer prognosis.