The electron dynamics in a TiO2/alizarin based dye-sensitized solar cell is studied by a means of ab initio nonadiabatic molecular dynamics. The effects of surface terminations and vacancy defects on photoexcited interfacial electron transfer (ET) and . . .

The interfacial electronic structure and dynamics of poly(3-hexylthiophene)/fullerene (C60 and [6,6]-phenyl-C61-butyric acid methyl ester) heterojunctions are studied by ab initio nonadiabatic molecular dynamics. These junctions render ultrafast elect . . .

It has been observed that the external quantum efficiency (EQE) of a hybrid organic/inorganic (P3HT/ZnO) solar cell can be tripled by inserting a monolayer of fullerene (PCBA) at the donor (P3HT) and acceptor (ZnO) interface. First-principles simulati . . .

Exciton diffusion is crucial for the performance of organic semiconductors in photovoltaic and solid state lighting applications. We propose a first-principles approach that can predict exciton dynamics in organic semiconductors. The method is based o . . .

In this paper we use a three-dimensional Pauli master equation to investigate the charge carrier mobility of a two-phase system which can mimic donor-acceptor and amorphous-crystalline bulk heterojunctions. By taking the energetic disorder of each pha . . .

Exciton diffusion is crucial for the performance of organic semiconductors in photovoltaic and solid state lighting applications. We propose a first-principles approach that can predict exciton dynamics in organic semiconductors. The method is based o . . .

First-principles simulations are carried out to understand molecular structure dependence of exciton diffusion in a series of small conjugated molecules arranged in a disordered, crystalline, and blend structure. Exciton diffusion length (LD), lifetim . . .

Charge transport in 3,6-bis[5-(benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione [DPP(TBFu)2] small molecules, a model donor material for organic photovoltaics, is studied by combined first-principles simulations and . . .

Charge separation and exciton dynamics play a crucial role in determining the performance of excitonic photovoltaics. Using time-dependent density functional theory with a range-separated exchange-correlation functional as well as nonadiabatic ab init . . .

Electron mobilities in two similar conjugated polyelectrolytes (CPEs) with an identical conjugated backbone but different counterions and appended charges are calculated from first-principles. An excellent agreement with experimental mobility is found . . .