Quantum decoherence in organic charge transport is a complicated but crucial topic. In this paper, several theoretical approaches corresponding to it, from incoherent to coherent, are comprehensively reviewed. We mainly focus on the physical insight provided by each theory and extent of its validity. The aim of this review is to clarify some contentious issues and elaborate on the promising perspectives provided by different approaches. The device model approaches based on both continuous and discretized treatments of the transporting layer will be first discussed. The prominent focus of this review will be devoted to the dynamic disorder model and its variants considering that it is the most promising approach to tackle charge transport problems in organic materials. We will also address other theories such as the variational method.
By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Three kinds of adsorption sites including the hollow, bridge and top sites are studied. The two forms of this molecule, namely the open form and the closed form, can reversibly switch from each other upon photoexcitation. Their transmission spectra are remarkably distinctive. Theoretical results show that the current of the closed form is always significantly larger than that of the open form for all three adsorption sites, which promises this system as possibly one of the good candidates for optical switches due to its unique advantage, and which may have some potential applications in the future molecular circuit.
By applying nonequilibrium Green's function formalism combined with the first-principles density functional theory, we investigate the electronic transport in two molecular junctions constituted by a substituted oligo (phenylene ehtynylene) sand-wiched between two Au electrodes. Our calculations show that the weak molecule-electrode coupling is responsible for the observation of the negative differential resistance (NDR) effect in experiments. When the coupling is weak, the projected density of states (PDOS) of the molecule and the electrodes undergoes a mismatch-match-mismatch procedure, which increases and then decreases the transmission peak intensities, leading to a NDR effect. We also find that the localization/delocalization of the molecular orbitals and the change of charge state of the molecule have no direct relation with the NDR effect, because they change little as the voltage increases.
The dynamical processes of the electric charge injection and transport from a metal electrode to the copolymer are investigated by using a nonadiabatic dynamic approach. The simulations are performed within the framework of an extended version of the one-dimensional Su-Schrieffer-Heeger （SSH） tight-binding model. It is found that the electric charge can be injected into the copolymer by increasing the applied voltage. For different structures of the copolymer, the critical voltage biases are different and the motion of the injected electric charge in the copolymer varies obviously. For the copolymer with a barrier-well-barrier configuration, the injected electric charge forms a wave packet due to the strong electron-lattice interaction in the barrier, then comes into the well and will be confined in it under a weak electric field. Under a medium electric field, the electric charge can go across the interface of two homopolymers and enter into the other potential barrier. For the copolymer with a well-barrier-well configuration, only under strong enough electric field can the electric charge transfer from the potential well into the barrier and ultimately reach a dynamic balance.
