Related papers: Highly-Efficient Charge Separation and Polaron Del…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
We investigate nongeminate recombination in organic solar cells based on copper phthalocyanine (CuPc) and C$_{60}$. Two device architectures, the planar heterojunction (PHJ) and the bulk heterojunction (BHJ), are directly compared in view…
X-radiation from energetic electrons is the prime diagnostic of flare-accelerated electrons. The observed X-ray flux (and polarization state) is fundamentally a convolution of the cross-section for the hard X-ray emission process(es) in…
Future generations of photoelectrodes for solar fuel generation must employ inexpensive, earth-abundant absorber materials in order to provide a large-scale source of clean energy. These materials tend to have poor electrical transport…
There is a significant discrepancy between the values of the proton electric form factor, $G_E^p$, extracted using unpolarized and polarized electron scattering. Calculations predict that small two-photon exchange (TPE) contributions can…
Positron beams, both polarized and non-polarized, low and high energy have a wide range of applications and many methods can be used to produce them. In this paper we analyse the two main methods used to produce positrons for accelerator…
In the present study we revise the possible polaron contribution to the charge and energy transfer over long distances in biomolecules like DNA. The harmonic and the simple inharmonic ($U(x) = x^2/2 - \beta x^3/3$) lattices are considered.…
We report both transport measurements and spectroscopic data of polymer/fullerene blend photovoltaics using a small library of fullerene esters to correlate device properties with a range of functionality and structural diversity of the…
Organic solar cells (OSCs) containing an active layer consisting of a nanostructured blend of a conjugated polymer like poly(3-hexylthiophene) (P3HT) and an electron acceptor molecule have the potential of competing against silicon-based…
Solar cells based on organic compounds are a proven emergent alternative to conventional electrical energy generation. Here, we provide a computational study of power conversion efficiency optimization of BODIPY-derivatives by means of…
Using transmission electron microscopy (TEM) and Z-contrast imaging we have demonstrated elongated nanostructure formation of fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) within an organic host through annealing.…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
Dynamical simulations of polaron transport in conjugated polymers in the presence of an external time-dependent electric field have been performed within a combined extended Hubbard model (EHM) and Su-Schrieffer-Heeger (SSH) model. Nearly…
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
In a recent Letter Lee et al. studied the spin 1/2 photoluminescence-detected magnetic resonance (PLDMR) of a soluble derivative of poly-phenylene vinylene [MEH-PPV] and argued that it originates from the interaction of triplet excitons…
Polymer light-emitting devices were fabricated utilizing plasma polymerized thin films as emissive layers. These conjugated polymer films were prepared by RF Plasma Enhanced Chemical Vapor Deposition (PECVD) using naphthalene as monomer.…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
Based on the extended optical model approach in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous $\chi^{2}$ analyses are performed for elastic scattering and fusion cross section data…
This work aims to characterize precisely and systematically the non-thermal characteristics of the electron Velocity Distribution Function (eVDF) in the solar wind at 1 au using data from the Wind spacecraft. We present a comprehensive…
Carbon materials are excellent candidates for photovoltaic solar cells: they are Earth-abundant, possess high optical absorption, and superior thermal and photostability. Here we report on solar cells with active layers made solely of…