Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells

2021 ◽  
Author(s):  
Tobias Koch ◽  
Jim-Martin Bachmann ◽  
Tobias Lettmann ◽  
Nikos Doltsinis
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Solar Cell ◽  
Charge Transport ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Kinetic Monte Carlo ◽  
Coarse Grained ◽  
Bulk Heterojunction Solar Cell ◽  
Kinetic Monte Carlo Simulations

Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse grained molecular dynamics. Different methods for...

Charge Transport and Recombination in Low-Bandgap Bulk Heterojunction Solar Cell using Bis-adduct Fullerene

2011 ◽  
Vol 1 (6) ◽  
pp. 1162-1168 ◽  
Author(s):  
Hamed Azimi ◽  
Alessia Senes ◽  
Markus C. Scharber ◽  
Kurt Hingerl ◽  
Christoph J. Brabec
Keyword(s):  
Solar Cell ◽  
Charge Transport ◽  
Bulk Heterojunction ◽  
Heterojunction Solar Cell ◽  
Low Bandgap ◽  
Bulk Heterojunction Solar Cell

Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl–water interface

2014 ◽  
Vol 16 (41) ◽  
pp. 22545-22554 ◽  
Author(s):  
Jian-Cheng Chen ◽  
Bernhard Reischl ◽  
Peter Spijker ◽  
Nico Holmberg ◽  
Kari Laasonen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Water Interface ◽  
Kinetic Monte Carlo Simulations

We have used ab initio molecular dynamics (AIMD) and Kinetic Monte Carlo simulations to study the interaction of water with the NaCl surface.

Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales

2017 ◽  
Vol 19 (42) ◽  
pp. 28604-28609 ◽  
Author(s):  
Gabriel Kabbe ◽  
Christian Dreßler ◽  
Daniel Sebastiani
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Charge Transport ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Excess Charge ◽  
Aqueous Systems ◽  
Proton Mobility

Development of a combined molecular dynamics/kinetic Monte Carlo scheme for the modeling of excess charge transport in water.

Distinguishing the influence of structural and energetic disorder on electron transport in fullerene multi-adducts

2015 ◽  
Vol 2 (1) ◽  
pp. 113-119 ◽  
Author(s):  
Florian Steiner ◽  
Samuel Foster ◽  
Arthur Losquin ◽  
John Labram ◽  
Thomas D. Anthopoulos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Electron Transport ◽  
Kinetic Monte Carlo ◽  
Structural Disorder ◽  
Coarse Grained ◽  
Monte Carlo Modeling ◽  
Energetic Disorder ◽  
Coarse Grained Molecular Dynamics

A combination of coarse-grained molecular dynamics and kinetic Monte-Carlo modeling shows that electron transport in fullerene multi-adducts is limited by energetic disorder due to different isomers rather than by structural disorder.

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