Calculated characterisation of a sensitive gas sensor based on PEDOT:PSS

The interactions between poly (3,4-ethylene dioxythiophene) (styrenesulfonate) (PEDOT:PSS) and small gas molecules are studied using non-equilibrium Green's function formalism based on the density functional theory. proposed method is implemented in Tran SIESTA code to benefit from potential application of PEDOT:PSS as a sensor. results show that doping with nanoparticles can drastically improve sensitivity polymer-based chemical sensors. Moreover, among various materials, silver have an appropriate response ammonia, while platinum shows best carbon dioxide. numerical be useful design PEDOT:PSS-based