Transport studies of CeO2 molecular device and adsorption behavior of CO on CeO2 device: a first-principles investigation

Using density functional theory and the non-equilibrium Green's function formalism, the transport and CO adsorption properties of molecular device are studied. The band structure shows that nanostructure exhibits semiconducting nature. The electron density is found to be more in oxygen sites rather than in cerium sites along nanostructure. The density of states spectrum shows the variation in density of charge upon adsorption of CO on CeO device. The transmission spectrum provides the insights on the transition of charge in molecular device upon adsorption of CO along the scattering region. I-V characteristics confirm the adsorption of CO with the variation of current along molecular device. The findings show that two probe molecular device can be efficiently used for CO detection in the atmosphere.