Electron Transport in Trans-polyacetylene with Heterogeneous Electrodes: A DFT Study

The conducting polymers are the highly studied class of functional materials for their applications in the various technological field. Trans-polyacetylene is a conducting polymer having n repetitive units of $(-\mathrm{C}=\mathrm{C}-)_{n}$, indicating inherent conjugation in nature. In the present work, a two-probe model of pristine and defects (hybridization and torsion) induced trans-polyacetylene with the semi-infinite zigzag graphene nanoribbon (ZGNR) electrodes have been modeled and employed to analyze the transport properties, within the framework of Density Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) formalisms. We report that the incorporation of hybridization and torsion defects decreases the drive current. Moreover, the hybridization defect has caused about 75 times reduction in the drive current at 2V, whereas both hybridization and torsion defects shows a reduction by about 21 times with respect to the pristine model. The computed transmission spectrum, transmission pathways, and molecular projected self-consistent Hamiltonian (MPSH) eigenstates, very well comprehend the degradation of drive current in the altered models.