Advanced Functional Materials and Devices (AFMD) Group

Abstract:

The electrical and optical properties of molecular thin films are widely used, for instance in organic electronics, and depend strongly on the molecular arrangement of the organic layers. It is shown here how atomic structural information can be obtained from molecular films without further knowledge of the single-crystal structure. C60 fullerene was chosen as a representative test material. A 250 nm C60 film was investigated by grazing-incidence X-ray diffraction and the data compared with a Bragg-Brentano X-ray diffraction measurement of the corresponding C60 powder. The diffraction patterns of both powder and film were used to calculate the pair distribution function (PDF), which allowed an investigation of the short-range order of the structures. With the help of the PDF, a structure model for the C60 molecular arrangement was determined for both C60 powder and thin film. The results agree very well with a classical whole-pattern fitting approach for the C60 diffraction patterns. © 2011 International Union of Crystallography.

Abstract:

A series of novel thiophene-substituted aza-BODIPY dyes were synthesized by means of a standard procedure and complemented by a Stille-coupling of a brominated species with 2-tributylstannylthiophene. The optical as well as the electrochemical properties of the compounds were investigated and compared to result of density functional theory (DFT) calculations. The influence of the thiophene substituents is discussed in dependence of the position at the aza-BODIPY core regarding the HOMO and LUMO frontier orbitals. The different distributions of the HOMO and LUMO coefficients over the BODIPY core lead to a variable influence of the thiophene substituents on the HOMO and LUMO energies, being the origin of the tunable optical and electrochemical properties. © 2011 Elsevier Ltd. All rights reserved.

Abstract:

We report on efficient and stable ITO-free small molecule organic solar cells with conductive poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) electrodes using a post-treatment process, causing selective removal of PSS. The solar cells with post-treated PEDOT:PSS electrodes show significantly improved short circuit current densities and efficiencies compared to untreated devices. Moreover, the removal of PSS by the post-treatment significantly improves the lifetime of devices, which are more resistant to loss of fill factor compared to untreated devices. © 2011 American Institute of Physics.

Abstract:

The electronic and geometrical structure of single difluoro-bora-1,3,5,7-tetraphenyl-aza-dipyrromethene (aza-BODIPY) molecules adsorbed on the Au(111) surface is investigated by low temperature scanning tunneling microscopy and spectroscopy in conjunction with ab initio density functional theory simulations of the density of states and of the interaction with the substrate. Our DFT calculations indicate that the aza-bodipy molecule forms a chemical bond with the Au(111) substrate, with distortion of the molecular geometry and significant charge transfer between the molecule and the substrate. Nevertheless, most likely due to the low corrugation of the Au(111) surface, diffusion of the molecule is observed for applied bias in excess of 1 V.

Abstract:

In this paper, two vacuum processed single heterojunction organic solar cells with complementary absorption are described and the construction and optimization of tandem solar cells based on the combination of these heterojunctions demonstrated. The red-absorbing heterojunction consists of C60 and a fluorinated zinc phthalocyanine derivative (F4-ZnPc) that leads to a 0.1-0.15 V higher open circuit voltage Voc than the commonly used ZnPc. The second heterojunction incorporates C60 and a dicyanovinyl-capped sexithiophene derivative (DCV6T) that mainly absorbs in the green. The combination of both heterojunctions into one tandem solar cell leads to an absorption over the whole visible range of the sun spectrum. Thickness variations of the transparent p-doped optical spacer between both subcells in the tandem solar cell is shown to lead to a significant change in short circuit current density jsc due to optical interference effects, whereas Voc and fill factor are hardly affected. The maximum efficiency N of about 5.6% is found for a spacer thickness of 150-165 nm. Based on the optimized 165nm thick spacer, effects of intensity and angle of illumination, and temperature on a tandem device are investigated. Variations in illumination intensity lead to a linear change in jsc over three orders of magnitude and a nearly constant N in the range of 30 to 310 mW cm-2. Despite the stacked heterojunctions, the performance of the tandem device is robust against different illumination angles: jsc and N closely follow a cosine behavior between 0° and 70°. Investigations of the temperature behavior of the tandem device show an increase in N of 0.016 percentage points per Kelvin between -20 °C and 25 °C followed by a plateau up to 50 °C. Finally, further optimization of the tandem stack results in a certified N of (6.07 ± 0.24)% on (1.9893 ± 0.0060)cm2 (Fraunhofer ISE), i.e., areas large enough to be of relevance for modules. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.