Tuning range-separated DFT functionals for modeling the peak absorption of MEH-PPV polymer in various solvents
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Halsey-Moore, Corell↗
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Perdeuteration of poly[2-methoxy-5-(2′-ethylhexyloxy)-1,4-phenylenevinylene] (d-MEH-PPV): control of microscopic charge-carrier spin–spin coupling and of magnetic-field effects in optoelectronic devices
Replacing all protons on a polymer by deuterium has a dramatic impact on spin-dependent properties of the material in devices.
Stoltzfus, Dani M.↗
Correlation of the Structure with Performance in MEH-PPV/dPS Thin Films Illuminated during Processing
Thin films containing conjugated polymers have been used in a wide array of optoelectronic devices, and much research has focused on the conformation of the conjugated polymer as a key aspect to tuning the performance of the resulting devices. White light exposure has been studied as a post-processing method to alter the film’s morphology and photoluminescence (PL) in systems composed of poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) and polystyrene (PS). To date, there have been few studies that correlate the changes in the depth profile with the PL performance of MEH-PPV/PS films. This study is designed to address this gap in knowledge. Thin films of MEH-PPV/dPS annealed above the glass transition temperatures (T g ) in an illuminated environment led to lower PL than that found in annealed samples that are not illuminated. However, at higher MEH-PPV loading in the blend film, the extent of variation of PL with illumination diminished. Additionally, time-of-flight secondary ion mass spectrometry and small-angle neutron scattering document the three-dimensional morphology of the films under illumination conditions, which are correlated with the changes in PL. Illumination during annealing compressed MEH-PPV-rich layers in the thin film blends at low loadings of MEH-PPV (below 10 wt %) but resulted in significant in-plane phase separation at higher loadings (above 15 wt %). Both changes increase interchain interactions and lower the PL of the illuminated samples. The changes in the depth profile significantly alter the PL of the films, while the in-plane phase separation affected the optoelectronic properties to a lesser degree. This work, therefore, provides insights into how illumination and film composition can be utilized to predictably alter the structure and optoelectronic performance of conjugated polymer blend films.
36 MATERIALS SCIENCE↗
Synthesis of capped TiO{sub 2} nanocrystals of controlled shape and their use with MEH-PPV conjugated polymer to develop nanocomposite films for photovoltaic applications
This study presents the synthesis details of titanium dioxide (TiO{sub 2}) nanoparticles (NPs) of different shapes (nanospheres, nanorods and nanorhombics) using oleic acid (OA) and oleyl amine (OM) as capping agents. In order to develop nanocomposite thin films for photovoltaic cells, these TiO{sub 2} NPs were carefully dispersed in 2-methoxy-5-(2'-ethylhexyloxy)-p-phenylene vinylene (MEH-PPV) matrix. The properties of synthesized TiO{sub 2} NPs and MEH-PPV/TiO{sub 2} nanocomposites were characterized using transmission electron microscopy (TEM), thermogravimetric analysis (TGA), UV-Visible spectroscopy, and Photoluminescence technique. It was found that the shape of NPs and the amount of OA and OM surfactants capped on their surface have an effect on their energy bandgap and also on the dispersion quality of MEH-PPV/TiO{sub 2} nanocomposites. Even though there was no evidence of chemical bonding between MEH-PPV matrix and TiO2 dispersed NPs, MEH-PPV/TiO{sub 2} nanocomposites showed very promising results for light absorption properties and charge transfer at the interface of the conjugated MEH-PPV matrix and TiO{sub 2} dispersed NPs, which are two main characteristics for photovoltaic materials.
36 MATERIALS SCIENCE↗
Hybrid device based on GaN nanoneedles and MEH-PPV/PEDOT:PSS polymer
Highlights: • A hybrid device was demonstrated by using MEH-PPV, PEDOT:PSS, and GaN nanoneedles. • I–V curve of the hybrid device showed its rectification behaviour, similar to a diode. • EL peak originated by the different potential barriers at MEH-PPV and GaN interface. - Abstract: A hybrid device that combines the properties of organic and inorganic semiconductors was fabricated and studied. It incorporated poly[2-methoxy-5-(2-ethylhexyloxy)- 1,4-phenylenevinylene] (MEH-PPV) and poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) as organic polymers and GaN nanoneedles as an inorganic semiconductor. Layers of the two polymers were spin coated on to the GaN nanoneedles. The one peak in the electroluminescence spectrum originated from the MEH-PPV layer owing to the different potential barriers of electrons and holes at its interface with the GaN nanoneedles. However, the photoluminescence spectrum showed peaks due to both GaN nanoneedles and MEH-PPV. Such hybrid structures, suitably developed, might be able to improve the efficiency of optoelectronic devices.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Drying temperature effects on electrical and optical properties of poly[2-methoxy-5-(2’-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) thin film
Temperature effects on electrical and optical properties of a representative semiconducting polymer, poly[2-methoxy-5-(2’-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV), has recently attracted much attention. The MEH-PPV thin films were deposited at different drying temperature (anneal temperature) using spin-coating technique. The spin coating technique was used to produce uniform film onto large area. The MEH-PPV was dissolved in toluene solution to exhibits different optical and electrical properties. The absorption coefficient and bandgap was measured using UV-Visible-NIR (UV-VIS-NIR). The bandgap of MEH-PPV was effect by the thickness of thin films. For electrical properties, two-point probe was used to characterize the current-voltage measurement. The current-voltage measurement shows that the MEH-PPV thin films become more conductive at high temperature. This study will provide better performance and suitable for optoelectronic device especially OLEDs applications.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
PPV derivative/ZnO nanorods heterojunction: Fabrication, Characterization and Near-UV light sensor development
Highlights: • We have fabricated a PPV-C6/ZnO NRs heterojunction by a simple and low cost method. • We have studied the structural and optical properties of the heterojunction. • I–V characteristics of EGa-In/Si/PPV-C6/ ZnO NRs /graphite devices were analyzed. • Photoelectrical study shows a potential opportunity for UV light sensor development. - Abstract: Poly(1,4-phenylenevinylene) derivative (PPV-C{sub 6}) based solution was spin-coated onto hydrothermally grown and vertically aligned ZnO nanorods (ZnO NRs).The morphological and the optical properties of the PPV-C{sub 6}/ZnO NRs hybrid heterojunction have been studied and shown a penetration of PPV-C{sub 6}into the interspaces between the ZnO NRs with enhanced excitonic dissociation. The current–voltage characteristics in dark and under 395 nm LED illumination have been analyzed. A short-circuit current J{sub sc} of 4691.42 μA/cm{sup 2}, an open-circuit voltage V{sub oc} of 0.46 V giving rise to a responsivity of about 29.32 mA/W have been obtained for the illuminated graphite/PPV-C6/ZnO NRs/Si/EGa-In structure based near UV light sensor showing an enhanced responsivity by a factor of about 200 compared with bare ZnO NRs based one. We have succeeded in the development of low cost near-UV light sensors by simple low temperature hydrothermal method using eco-friendly, low cost and easily fabricated electrodes.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Colloidal cobalt-doped ZnO nanoparticles by microwave-assisted synthesis and their utilization in thin composite layers with MEH-PPV as an electroluminescent material for polymer light emitting diodes
In this study, Co x Zn 1-x O (x = 0.01, 0.05 and 0.1) nanoparticles were prepared by microwave-assisted polyol method from zinc acetate dihydrate and Co(II) acetylacetonate. The reactions were performed in diethylene glycol (DEG) at 250 °C with the use of oleic acid as a surfactant. Resulting nanoparticle (ca. 10 nm) precipitates were washed with methanol and dried or kept as colloidal solutions redispersed in toluene. Colloidal solutions were mixed with the Poly [2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) polymer to produce thin nanocomposite layers with specific optoelectronic properties. The electronic structure in terms of density of states (DOS) of MEH-PPV and MEH-PPV/nanocomposite layers was investigated by recently proposed energy resolved electrochemical impedance spectroscopy method. The MEH-PPV polymer and its nanocomposites with ZnO or Co x Zn 1-x O nanoparticles were used as thin active layers in polymer light emitting diodes (PLED). The nanocomposite layers exhibited optoelectronic properties which were found to be beneficial as the active layer in PLEDs, exhibiting an order of magnitude enhancement in electroluminescence intensity. Finally, a pronounced effect on the opening bias voltage of final devices with Co x Zn 1-x O nanoparticles was also observed.
36 MATERIALS SCIENCE↗
Exciton–exciton annihilation as a probe of interchain interactions in PPV–oligomer aggregates
One measure of exciton mobility in an aggregate is the efficiency of exciton–exciton annihilation (EEA). Both exciton mobilities and EEA are enhanced for aggregate morphologies in which the distances between chromophores and their relative orientations are favorable for Förster energy transfer. Here this principle is applied to gauge the strength of interchain interactions in aggregates of two substituted PPV oligomers of 7 (OPPV7) and 13 (OPPV13) phenylene rings. These are models of the semiconducting conjugated polymer MEH–PPV. The aggregates were formed by adding a poor solvent (methanol or water) to the oligomers dissolved in a good solvent. Aggregates formed from the longer-chain oligomer and/or by addition of the more polar solvent showed the largest contribution of EEA in their emission decay dynamics. This was found to correlate with the degree to which the steady-state emission spectrum of the monomer is altered by aggregation. Furthermore, the wavelength dependence of the EEA signal was also shown to be useful in differentiating emission features due to monomeric and aggregated chains when their spectra overlap significantly.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Investigation of electrical and optical properties of MEH-PPV: ZnO nanocomposite films for OLED applications
Recent investigations of the promising materials for optoelectronic have been demonstrated by introducing n-type inorganic material into conjugated polymer. The optical and electrical of nanocomposite films based on poly[2-methoxy-5-(2’-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) and zinc oxide (ZnO) nanostructured of various deposition layers (1 to 3 layers) have been investigated. The MEH-PPV: ZnO nanocomposite films were deposited using spin-coating technique. The surface morphology nanocomposite films were characterized using field emission scanning electron microscope. From surface profiler measurement, we found that the thickness of nanocomposite films increased as deposition time increased. The optical properties were measured using photoluminescence spectroscope. The photoluminescence (PL) spectra showed that two deposition layers is the highest intensity at visible region (green emission) due to high energy transfer from particles to the polymer. The current density for two layers sample is due to aggregation of conjugated polymer chain hence form excited interchain exciton for optical excitation. This study will provide better performance and suitable for optoelectronic device especially OLEDs application.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Hole mobility enhancement of MEH-PPV film by heat treatment at T{sub g}
The hole mobility of poly[2-methoxy-5-(2′-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) film was measured using the time-of-flight method. The hole mobility was enhanced 4-fold after annealing at around the glass transition temperature (T{sub g}). Optical, atomic force, and Kelvin force microscopies, and grazing-incidence X-ray diffraction measurements indicate the enhancement can be attributed to a homogeneous film structure, a homogeneous Fermi level energy, and a face-on oriented structure, all of which were established by annealing at T{sub g}.
36 MATERIALS SCIENCE↗
Electrical characterization of MEH-PPV based Schottky diodes
MEH-PPV Schottky diodes with and without Poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT-PSS) have been fabricated and characterized. The highlight of this work is that all the fabrication and characterization steps had been carried out in the ambient conditions and the device fabrication was done without any UV-Ozone surface treatment of ITO anodes. Current Density-Voltage characteristics shows that the addition of hole injection layer (HIL) enhances the charge injection into the polymer layer by reducing the energy barrier across the Indium Tin Oxide (ITO)-Organic interface. The rectification ratio increases to 2.21 from 0.76 at 5V for multilayer devices compared to single layer devices. Further we investigated the effect of an alkali metal fluoride (LiF) by inserting a thin layer in between the organic layer and Aluminum (Al) cathode. The results of these investigations will be discussed in detail.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent
In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Side chain dynamics in semiconducting polymer MEH-PPV
We report that the characteristic nanoscale dynamics of the alkyl side groups in the light-emitting polymer poly[2-methoxy-5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] have been investigated using quasi-elastic neutron scattering (QENS). The measurements were taken below the polymer's glass transition (T ≤ T g ≃ 353 K), where the main backbone is in a rigid state and does not contribute to the broadening of the QENS signal. An analytical diffusion model consisting of a static term and two dynamical components, characterizing the flexible side groups, provide an excellent fit to the experimental data. The two observed dynamical processes are all localized in character, with no meaningful dependence on temperature. The faster process, with characteristic timescale of ~18 ps at room temperature (RT), can be linked to the average mobility of the terminal protons of the alkyl chain, while the slower process, with characteristic timescale of ~170 ps at RT, to those protons at the other end of the alkyl chain, closest to the backbone. Lastlyl, while the fraction of mobile protons contributing to the QENS signal increases with increasing temperature, the characteristic timescale and confining volume within which the protons are able to move locally depend chiefly on the polymer conformational state.
36 MATERIALS SCIENCE↗
Relaxation dynamics and exciton energy transfer in the low-temperature phase of MEH-PPV
Understanding the effects of aggregation on exciton relaxation and energy transfer is relevant to control photoinduced function in organic electronics and photovoltaics. Here, we explore the photoinduced dynamics in the low-temperature aggregated phase of a conjugated polymer by transient absorption and coherent electronic two-dimensional (2D) spectroscopy. Coherent 2D spectroscopy allows observing couplings among photoexcited states and discriminating band shifts from homogeneous broadening, additionally accessing the ultrafast dynamics at various excitation energies simultaneously with high spectral resolution. By combining the results of the two techniques, we differentiate between an initial exciton relaxation, which is not characterized by significant exciton mobility, and energy transport between different chromophores in the aggregate.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
An insight into the mechanism of charge transfer properties of hybrid organic (MEH-PPV): Inorganic (TiO{sub 2}) nanocomposites
Now a days, inorganic nanoparticles are gaining importance and are potential candidate in different organic electronic device application like (LEDs, PVs) due to their novel properties and confinement in Nano-dimensions. {sup [1,} {sup 2]} In the present work, we have compared the properties of titanium di oxide (TiO{sub 2}) nanoparticles (NPs) synthesized by using two different chemical routes aqueous and ethanol respectively. These synthesized TiO{sub 2} nanoparticles have been characterized by X-ray diffraction spectroscopy (XRD) for phase confirmation. It was observed that synthesized nanoparticles are in anatase phase for both preparation routes. Morphological information was collected by scanning electron microscopy (SEM) which confirms that particles are almost spherical in shape and distributed uniformly which is further ensured by transmission electron microscopy (TEM). Dynamic light scattering (DLS) technique was also used for further confirmation of size distribution of as-synthesized nanoparticles. Optical properties were also investigated by photoluminescence and UV-Vis spectroscopy and calculated bandgap was found to be in the range of 3.3-3.5eV for TiO{sub 2} (aq/eth) nanoparticles. The increase in bandgap values with respect to bulk (3.2 eV) confirms that as- synthesized nanoparticles are confined in nanodimensions. As synthesized nanoparticles were interacted with MEHPPV polymer (donor) matrix to make their respective MEHPPV: TiO{sub 2} nanocomposites and to confirm the charge transfer mechanism from polymer to nanoparticles. It can be observed from photoluminescence (PL) quenching experiments that continuous quenching obtained for respective nanocomposites confirms better charge transfer from polymer to inorganic TiO{sub 2} nanoparticles respectively. Because of, better quenching and simultaneously enhanced charge transfer of respective nanocomposites, ensures that these nanocomposites are greatly applicable for photovoltaics (PVs) especially in Hybrid Solar cells (HSCs).
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Porcine parvovirus infection induces apoptosis in PK-15 cells through activation of p53 and mitochondria-mediated pathway
Highlights: • PPV reduces PK-15 cells viability by inducing apoptosis. • PPV infection induces apoptosis through mitochondria-mediated pathway. • PPV infection activates p53 to regulate the mitochondria apoptotic signaling. - Abstract: Porcine parvovirus (PPV) infection has been reported to induce the cytopathic effects (CPE) in some special host cells and contribute the occurrence of porcine parvovirus disease, but the molecular mechanisms underlying PPV-induced CPE are not clear. In this study, we investigated the morphological and molecular changes of porcine kidney cell line (PK-15 cells) infected with PPV. The results showed that PPV infection inhibited the viability of PK-15 cells in a time and concentration dependent manner. PPV infection induced typical apoptotic features including chromatin condensation, apoptotic body formation, nuclear fragmentation, and Annexin V-binding activity. Further studies showed that Bax was increased and translocated to mitochondria, whereas Bcl-2 was decreased in PPV-infected cells, which caused mitochondrial outer-membrane permeabilization, resulting in the release of mitochondrial cytochrome c, followed by caspase-9 and caspase-3 activation. However, the expression of Fas and Fas ligand (FasL) did not appear significant changes in the process of PPV-induced apoptosis. Moreover, PPV infection activated p53 signaling, which was involved in the activation of apoptotic signaling induced by PPV infection via regulation of Bax and Bcl-2. Taken together, our results demonstrated that PPV infection induced apoptosis in PK-15 cells through activation of p53 and mitochondria-mediated apoptosis pathway. This study may contribute to shed light on the molecular pathogenesis of PPV infection.
60 APPLIED LIFE SCIENCES↗
First-principles investigation of hydrous post-perovskite
A stable, hydrogen-defect structure of post-perovskite (hy-ppv, Mg 1–x SiH 2x O 3 ) has been determined by first-principles calculations of the vibrational and elastic properties up to 150 GPa. Among three potential hy-ppv structures analyzed, one was found to be stable at pressures relevant to the lower-mantle D" region. Hydrogen has a pronounced effect on the elastic properties of post-perovskite due to magnesium defects associated with hydration, including a reduction of the zero-pressure bulk (K 0 ) and shear (G 0 ) moduli by 5% and 8%, respectively, for a structure containing ~1 wt.% H 2 O. However, with increasing pressure the moduli of hy-ppv increase significantly relative to ppv, resulting in a structure that is only 1% slower in bulk compressional velocity and 2.5% slower in shear-wave velocity than ppv at 120 GPa. In contrast, the reduction of certain anisotropic elastic constants (C ij ) in hy-ppv increases with pressure (notably, C 55 , C 66 , and C 23 ), indicating that hydration generally increases elastic anisotropy in hy-ppv at D" pressures. Calculated infrared absorption spectra show two O–H stretching bands at ~3500 cm –1 that shift with pressure to lower wavenumber by about 2 cm –1 /GPa. At 120 GPa the hydrogen bonds in hy-ppv are still asymmetric. Furthermore, the stability of a hy-ppv structure containing 1–2 wt.% H 2 O at D" pressures implies that post-perovskite may be a host for recycled or primordial hydrogen near the Earth’s core-mantle boundary.
58 GEOSCIENCES↗