Phys Chem Chem Phys. 2022 Sep 23. doi: 10.1039/d2cp02523j. Online ahead of print.
The present work discusses a non-synthetic strategy to achieve a favorable thermoelectric response in pentacene via strain. It is found that a uni-axial strain is capable of inducing spatial anisotropy in the molecule. As a result, the transmission spectrum becomes highly asymmetric under a particular strained scenario, which is the primary requirement to get a favorable thermoelectric response. Different thermoelectric quantities are computed for the strain-induced pentacene using Green’s function formalism following the Landauer-Büttiker prescription. Various scenarios are considered to make the present work more realistic, such as the effects of substrate, coupling strength between the molecule and electrodes, dangling bonds, etc. Such a scheme to enhance the thermoelectric performance in pentacene is technologically intriguing and completely new to the best of our knowledge.