Structural and electronic properties of trans-polyacetylene under local strain

A theoretical study is presented to investigate the structural and electronic properties of trans-poly-acetylene (trans-PA) molecule under local strain. The influence of a local bending or compression of the space between neighboring carbon atoms on the band gap of the molecule was studied. Making use of an effective difference equation based on tight-binding procedure the band structure of trans-PA has been calculated. Our results indicate that the energy gap of the strained molecule modified significantly which affects the electronic properties of the molecule. We found that the size of the molecular gap is proportional to the bending angle so that for the bending perpendicular to pi-orbitals plane the band gap reduced drastically and for the parallel one the band gap gradually increased. Furthermore, the current voltage characteristics of the strained trans-PA molecule are studied. We found that under the local strain the threshold voltage for the current flow through the bent molecule decreased (increased) depending on the bending is perpendicular (parallel) to the molecule plane. (C) 2016 Elsevier B.V. All rights reserved.