Electron transport across π-stacked oligophenyls system: A density functional theory approach

摘要: Abstract To understand the π–π stacking interaction between layers of graphenes or polymers, parallel oligophenyls with π-stacked units have been studied non-equilibrium Green’s function formalism and first-principle density functional theory from two aspects. With increasing number units, oligophenyl chains is enhanced whereas coupling central molecules electrodes weakened. The effects reach a balance in 5 units. weakened exponentially separating distance. Large distance impedes electrons to pass through molecules. These results provide fundamental discussion on issues related conjugated polymers and, particular, organic semiconductor thin film devices.