The effect of phenyl groups on the transport properties of tetracene molecule

•We study the Electronic transport properties based on density functional theory.•The current of rubrene overtake tetracene above 2.2 V.•Rubrene and tetracene molecules exhibit negative resistance behavior.

Electronic transport properties of pure tetracene and rubrene molecules were studied using density functional theory within the non-equilibrium Green's function method. Transmission coefficient and I-V curve were calculated for both molecules. The comparison between transmission coefficients in tetracene and rubrene molecules shows that there are some extra peaks in rubrene that belong to phenyl rings which are attached to tetracene. Besides, we found that up to 2.2 V the current is almost the same in both rubrene and tetracene and above this value, the current in rubrene is increased in comparison to tetracene which is the result of attachment of additional phenyl groups in rubrene molecule. Finally, we detected that these two molecules exhibit negative differential resistance behavior in the range between 1.2 V and 2 V.

Graphical abstractElectronic transport properties of pure tetracene molecules and rubrene based on density functional theory within the non-equilibrium Green's function method are investigated. Transmission coefficient, I-V curve and the comparison between transport coefficients are surveyed for both molecules.Figure optionsDownload full-size imageDownload as PowerPoint slide