In This research the effect of fluorine and chlorine substituents on the electronic and opticalproperties of pentacene molecule have been investigated based on density functional theory as implemented in SIESTA code. The results show thatthe full replacement of hydrogen atoms with fluorine and chlorine in pentacene molecule, leads to ...

We mapped spatially varying intramolecular electronic structures on a pentacene-gold interface using scanning tunneling spectroscopy. Along with ab initio calculations based on density functional theory, we found that the directional nature of the d orbitals of Au atoms plays an important role in the interaction at the pentacene-gold contact. The gold-induced interface states are broadened and ...

6,13-dihydropentacene and pentacene co-crystallise in a ratio of 2:1 during vapour transport of commercial pentacene in a gas flow. The crystal structure is monoclinic P21/n and contains one dihydropentacene molecule, and half a pentacene molecule in the asymmetric unit. Submitted to Acta Cryst. E. on 23 september 2002, accepted for publication on 7 october 2002. The crystallographic informatio...

We demonstrate n-type doping of pentacene with the powerful reducing molecule decamethylcobaltocene (CoCp∗2). Characterization of pentacene films deposited in a background pressure of CoCp∗2 by X-ray photoemission spectroscopy and Rutherford backscattering confirm that the concentration of incorporated donor molecules can be controlled to a level as high as 1%. Ultraviolet photoemission spectro...

A pentacene-C60 bilayer heterojunction organic photovoltaic device with interpenetrating donor-acceptor interface was fabricated by nanoimprinting the pentacene layer prior to C60 deposition. An amorphous silicon substrate nanostructured using an excimer laser was imprinted onto the pentacene layer at high temperature and pressure, using a nanoimprinting lithography system to form a textured pe...

We report on a computational study to understand the high mobility found in dithiophene-tetrathiafulvalene (DT-TTF) transistors, with respect to that known for pentacene, using an extended measure of the reorganization energy (lambdareorg). We demonstrate the high importance of considering intermolecular interactions to assess hole-hopping mobilities. We find that due to the steric, polarizable...

It has recently been shown [D. Adil and S. Guha, J. Phys. Chem. C 116, 12779 (2012)] that a large enhancement in the Raman intensity due to surface-enhanced Raman scattering (SERS) is observed from pentacene when probed through the Au contact in organic field-effect transistors (OFET) structures. Here, the SERS spectrum is shown to exhibit a high sensitivity to disorder introduced in the pentac...

Kinetic pathways of triplet energy transfer from photoexcited PbS QDs to surface-anchored tetracene and pentacene derivatives are dictated by charge-transfer energetics at the QD/molecule interface.

Ultrathin insulating NaCl films have been employed to decouple individual pentacene molecules electronically from the metallic substrate. This allows the inherent electronic structure of the free molecule to be preserved and studied by means of low-temperature scanning-tunneling microscopy. Thereby direct images of the unperturbed molecular orbitals of the individual pentacene molecules are obt...

The geometrical arrangement of single-molecule-high islands and the contact between them have large roles in determining the electrical properties of field effect transistors (FETs) based on monolayer-scale pentacene thin films. As the pentacene coverage increases through the submonolayer regime there is a percolation transition where islands come into contact and a simultaneous rapid onset of ...