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We examine the current–voltage (I–V) characteristics of different polyacenes, such as anthracene, tetracene, pentacene, etc., under the influence of arbitrarily polarized light. The irradiation effect produces an anisotropy in the system and acenes may therefore be employed as molecular rectifiers. We find that the rectification efficiency can be more than 90% with a specific set of light parameters. The phase of rectification (positive or negative) can suitably be engineered by controlling the light conditions. The effect of light irradiation is incorporated through the Floquet–Bloch ansatz with the minimal coupling scheme. The transport properties are calculated using Green's function technique following the Landauer–Büttiker formalism. Given the promising rectification results, the present prescription may be useful in designing functional elements, employing several other single/complex molecular structures in digital circuit design with the possibility of immense applications. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]