First-Principles Insight into a Ru-Doped SnS

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-SnS2 monolayer as a novel, promising biosensor for lung cancer diagnosis through exhaled gas analysis. The results indicated that the Ru-SnS2 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-SnS2 monolayer increases after gas adsorption based on frontier molecular orbital theory. This provides the possibility to explore the Ru-SnS2 monolayer as a biosensor for lung cancer diagnosis at an early stage. In addition, the desorption behavior of three VOCs from the Ru-SnS2 surface is studied as well. Our calculations aim at proposing novel sensing nanomaterials for experimentalists to facilitate the progress in lung cancer prognosis.