A DFT Calculation: Gas Sensitivity of Defect GeSe to Air Decomposition Products (CO, No and NO2)

Based on first-principles calculations, the structures of GeSe monolayer with point defects, including vacancy and the anti-site defects, were initially optimized. Subsequently, the paper studied air discharge decomposition products (CO, NO, and NO2) on defective GeSe. The adsorption behavior, densities of states, projected densities of states, work function, charge transfer, and sensitivity of V-Se-GeSe and Ge-Se-GeSe towards CO, NO, and NO2 molecules were further analyzed. These analyses indicate that V-Se-GeSe and Ge-Se-GeSe strongly interact with CO, NO, and NO2 molecules. As a result, both V-Se-GeSe and Ge-Se-GeSe have excellent gas-sensing and selectivity properties to NO, CO, and NO2 molecules than intrinsic GeSe monolayer. And Ge-Se-GeSe is more suitable than V-Se-GeSe for CO, NO, and NO2 molecules detection.

Automated summary

Based on first-principles calculations, the structures of defective GeSe monolayers were optimized. The study found that these defective monolayers have excellent gas-sensing and selectivity properties towards CO, NO, and NO2 molecules.