Related papers: P3HT-Fullerene Blends: a Classical Molecular Dynam…
We investigate the mechanical properties of $\pi$-conjugated polymeric materials composed of regioregular poly(3-hexylthiophene) (P3HT) and fullerene C$_{60}$ using coarse-grained molecular dynamics simulations. Specifically, we perform…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
We present a neutron spectroscopy based method to study quantitatively the partial miscibility and phase behaviour of an organic photovoltaic active layer made of conjugated polymer:small molecule blends, presently illustrated with the…
Time-dependent measurements of both power conversion efficiency and ultraviolet-visible absorption spectroscopy have been observed for solar cell blends containing the polymer poly(3-hexylthiophene-2,5-diyl) (P3HT) with two different…
We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C$_{60}$ fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on…
With scanning tunneling spectroscopy (STS), we probed differential conductance (dI/dV) images of P3HT:PCBM bulk-heterojunctions (BHJs). Since the materials are seen energetically in dI/dV images, the imaging process provides opportunities…
We studied the recombination dynamics of charge carriers in organic bulk heterojunction solar cells made of the blend system poly(2,5-bis(3-dodecyl thiophen-2-yl) thieno[2,3-b]thiophene) (pBTCT-C12):[6,6]-phenyl-C61-butyric acid methyl…
Understanding of degradation mechanisms in polymer:fullerene bulk-heterojunctions on the microscopic level aimed at improving their intrinsic stability is crucial for the breakthrough of organic photovoltaics. These materials are vulnerable…
Organic bulk-heterojunctions (BHJ) and solar cells containing the trimetallic nitride endohedral fullerene 1-[3-(2-ethyl)hexoxy carbonyl]propyl-1-phenyl-Lu3N@C80 (Lu3N@C80-PCBEH) show an open circuit voltage (VOC) 0.3 V higher than similar…
For many years the faith of organic photovoltaics has been linked to the one of fullerene, since fullerene has been considered the electron-acceptor of choice in bulk heterojunctions solar cells. In the last years, the number of molecules…
Using dynamical Hartree-Fock mean-field theory, we study the high-harmonic generation (HHG) in the fullerene molecules C$_{60}$ and C$_{70}$ under strong pump wave driving. We consider a strong-field regime and show that the output harmonic…
The time dependence of device performance has been measured for photocells using blends containing the conjugated polymer, poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) with two different functionalized C60 electron…
We investigated the charge carrier mobility in pristine poly(3-hexyl thiophene-2,5-diyl) (P3HT):[6,6]-phenyl-C61 butyric acid methyl ester (PCBM) blend devices by applying the time resolved photoconductivity experiment in dependence on the…
Hybrid conjugated polymer/fullerene filaments based on MEH-PPV/PVP/PCBM are prepared by electrospinning, and their properties assessed by scanning electron, atomic and lateral force, tunnelling, and confocal microscopy, as well as by…
Organic solar cells (OSCs) based on ADA-type (acceptor-donor-acceptor) non-fullerene acceptors (NFAs) exhibit improved power conversion efficiency (PCE) compared to the conventional fullerene-based analogues. The optoelectronic properties…
Large-scale practical applications of fullerene (C60) in nanodevices could be significantly facilitated if the commercially-available micrometer-scale raw C60 powder were further processed into a one-dimensional (1D) nanowire-related…
A general problem arising in computer simulations is the number of material and device parameters, which have to be determined by dedicated experiments and simulation-based parameter extraction. In this study we analyze measurements of the…
The miscibility in several polymer blend mixtures (polymethylmethacrylate/polystyrene, (1,4-cis) polyisoprene/polystyrene, and polymethylmethacrylate/polyoxyethylene) has been investigated using Molecular Dynamics simulations for atomistic…
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…
Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T=3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to…