Charge-transfer electronic states in organic solar cells: a TDDFT study.

The prediction of new organic photovoltaic materials in organic solar cells (OSCs) must include a precise description of charge-transfer states because they are involved in electron-transfer processes such as charge separation and charge recombination which govern the device efficiency. Also, as the experimental performance of an optoelectronic device is measured for nonequilibrium nanostructures, computational approaches need models that can incorporate morphology effects. Usually, this aspect is treated by molecular dynamics simulation (MDS) methodologies; however, methodologies and formalisms to calculate the electron-transfer processes are still controversial and sometimes do not connect their information with the phase morphologies.

Atomistic simulations of bulk heterojunctions to evaluate the structural and packing properties of new predicted donors in OPVs.

Organic photovoltaic materials (OPVs), with low cost and structure flexibility, are of great interest and importance for their application in solar cell device development. However, the optimization of new OPV structures and the study of the structure arrangements and packing morphologies when materials are blended takes time and consumes raw materials, thus theoretical models could be of considerable value. In this work, we performed molecular dynamics simulations of present OPVs to understand the morphological packing of the donor-acceptor (DA) phases and DA heterojunction during evaporation and annealing processes, following inter and intramolecular properties like frontier orbitals, π-π stacking, coordination, distances, angles, and aggregation.

Theoretical exploration of 2,2'-bipyridines as electro-active compounds in flow batteries.

Compounds from the 2,2'-bipyridine molecular family were investigated for use as redox-active materials in organic flow batteries. For 156 2,2'-bipyridine derivatives reported in the academic literature, we calculated the redox potential, the pKa for the second deprotonation reaction, and the solubility in aqueous solutions. Using experimental data on a small subset of derivatives, we were able to calibrate our calculations.

Superconductivity in Bismuth. A New Look at an Old Problem.

To investigate the relationship between atomic topology, vibrational and electronic properties and superconductivity of bismuth, a 216-atom amorphous structure (a-Bi216) was computer-generated using our undermelt-quench approach. Its pair distribution function compares well with experiment. The calculated electronic and vibrational densities of states (eDOS and vDOS, respectively) show that the amorphous eDOS is about 4 times the crystalline at the Fermi energy, whereas for the vDOS the energy range of the amorphous is roughly the same as the crystalline but the shapes are quite different.