Properties-Enhanced Gas Sensor Based On Cu-Doped Tellurene Monolayer To Detect Acetone Molecule: A First-Principles Study

Acetone is widely used as an organic solvent or as an intermediate in material preparation. However, acetone is fairly volatile and highly toxic. Long-term exposure to acetone may damage the kidney, liver, and nerve. Therefore, the detection of acetone is of great significance to ensure the safety of laboratory personnel and facilities. We systematically explored the adsorption of acetone, methane and formaldehyde on pristine tellurene based on first-principles calculations. The electron localisation function (ELF) and density of states (DOS) for three organic gases adsorption on tellurene indicate that they are all physically adsorbed on the substrate. The results of adsorption energy, charge transfer, work function and charge density difference (CDD) show that the gas sensor made of tellurene can exhibit high sensitivity to acetone. In addition, we demonstrated that doping Cu atom to pristine tellurene can enhance the adsorption strength between tellurene and acetone. In summary, our investigation will provide some guidance for experimentalists to exploit the novel acetone sensors.