First-Principles Investigation of Adsorption Behaviors and Electronic, Optical, and Gas-Sensing Properties of Pure and Pd-Decorated GeS₂ Monolayers.

ABSTRACT: The extensive applications of two-dimensional (2D) transition metal disulfides in gas sensing prompt us to explore the adsorption, electronic, optical, and gas-sensing properties of the pure and Pd-decorated GeS₂ monolayers interacting with NO₂, NO, CO₂, CO, SO₂, NH₃, H₂S, HCN, HF, CH₄, N₂, and H₂ gases by using first-principles methods. Our results showed that the pure GeS₂ monolayer is not appropriate to develop gas sensors. The stability of the Pd-decorated GeS₂ (Pd-GeS₂) monolayer was determined by binding energy, transition state theory, and molecular dynamics simulations, and the Pd decoration has a significant effect on adsorption strength and the change in electronic properties (especially electrical conductivity). The Pd-GeS₂ monolayer-based sensor has relatively high sensitivity toward NO and NO₂ gases with moderate recovery time. In addition, the adsorption of NO and NO₂ can conspicuously change the optical properties of the Pd-GeS₂ monolayer. Therefore, the Pd-GeS₂ monolayer is predicted to be reusable and a highly sensitive (optical) gas sensing material for the detection of NO and NO₂.

SUBMITTER: Gao R 

PROVIDER: S-EPMC9774342 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature