Searching for new and better materials for polymer solar cells is a computationally costly
affair using density functional theory calculations. In this work we propose a screening procedure using
a simple string representation for a promising class of donor-acceptor polymers in conjunction with a grammar
[The polymer materials database from this work can be
We built a tight-binding based method to calculate quantities like
molecular-orbital energies, ionization potential, electron affinity, and lowest
photo absorption energy. The DFT is used to obtain quantum mechanical
parameters of the TB model.
[A small polymer material database from this work can be
Organic solar cells are promissing clean energy sources that are composed of
polymer and small-molecule organic semiconducting materials. read more
Steady-state and time-dependent responses of organic devices to an applied voltage caused by the electronic processes taking place in the disordered organic semiconductors.
Modeling the complex processes in OLEDs on a molecular scale allows manufacturers to greatly improve their OLED design processes and reduce the cost. At the same time the energy efficiency and lifetime of OLEDs can be increased... read more at phys.org
Snapshot from a kinetic Monte Carlo simulation of a multilayer white OLED. Orange and black spheres denote injected holes and electrons; red green, and blue radiative excitons in corresponding emitting layers.
Nature Mater. 12 652 (2013)
OLEDs are energy efficient, large area light sources with mechanical flexibility. An OLED is made of several layers of organic material placed between two electrodes ... read more