Antimonene: A promising candidate for acetone sensors with high selectivity and sensitivity

Antimonene is a new 2D material and its applications in gas sensors are still deficient. We took a first principles investigation of three small organic molecules (formaldehyde, acetone, and methane) adsorption on the antimonene. We found that only the adsorption of the acetone molecule could induce a moderate adsorption energy, obvious charge transfer, and large work function change, which are suitable for gas sensor applications. Furthermore, the electron density analysis demonstrated that the strong interaction between the acetone molecule and the antimonene results from the orbital hybridization happening between the oxygen atom and the Sb atom. Finally, the adsorption of the acetone molecule on different substrates (graphene, phosphorene, and MoS2) were also investigated. The results showed that antimonene is the most suitable candidate for acetone sensors. In summary, we predicted that antimonene is a promising candidate for acetone sensors with high selectivity and sensitivity.