Strain-induced thermoelectricity in pentacene

Abstract

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.