Tight-binding Hamiltonian considering up to the third nearest neighbours for trans polyacetylene

Utilizing the linear combination of atomic orbitals in the Slater-Koster approach in combination with the density functional theory band structure data, a new tight-binding Hamiltonian up to the third nearest neighbours for the dimerized trans polyacetylene is proposed. The effects of strain are also considered in the Hamiltonian by varying the distance between two successive CH groups along the molecular symmetry axis. Using this new Hamiltonian and exploiting the Green's function method in the framework of the Landauer-Büttiker formalism, the electronic transport properties in a trans polyacetylene chain in the presence and absence of strain are studied. It is shown that at a peculiar value of compression strain, the electron conductance shifts 0.27 eV in energy which is an exploitable magnitude for straintronic applications of the trans polyacetylene specially as strain sensors and strain switches.