Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Theory and simulation studies of effective interactions, phase behavior and morphology in polymer nanocomposites
V Ganesan, A Jayaraman - Soft Matter, 2014 - pubs.rsc.org
Polymer nanocomposites are a class of materials that consist of a polymer matrix filled with
inorganic/organic nanoscale additives that enhance the inherent macroscopic (mechanical …
inorganic/organic nanoscale additives that enhance the inherent macroscopic (mechanical …
Modeling and simulations of polymers: a roadmap
TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …
engineering community. These computational approaches enable predictions and provide …
Bulk heterojunction morphologies with atomistic resolution from coarse-grain solvent evaporation simulations
R Alessandri, JJ Uusitalo, AH De Vries… - Journal of the …, 2017 - ACS Publications
Control over the morphology of the active layer of bulk heterojunction (BHJ) organic solar
cells is paramount to achieve high-efficiency devices. However, no method currently …
cells is paramount to achieve high-efficiency devices. However, no method currently …
Porous organic polymers as emerging new materials for organic photovoltaic applications: current status and future challenges
Porous organic polymers are materials with covalently bonded (hydro) thermally stable
backbones exhibiting high and accessible surface areas, and properties which are intriguing …
backbones exhibiting high and accessible surface areas, and properties which are intriguing …
The next breakthrough for organic photovoltaics?
NE Jackson, BM Savoie, TJ Marks… - The journal of …, 2015 - ACS Publications
While the intense focus on energy level tuning in organic photovoltaic materials has afforded
large gains in device performance, we argue here that strategies based on microstructural …
large gains in device performance, we argue here that strategies based on microstructural …
Charge carrier transport and photogeneration in P3HT: PCBM photovoltaic blends
F Laquai, D Andrienko, R Mauer… - Macromolecular rapid …, 2015 - Wiley Online Library
This article reviews the charge transport and photogeneration in bulk‐heterojunction solar
cells made from blend films of regioregular poly (3‐hexylthiophene)(RR‐P3HT) and …
cells made from blend films of regioregular poly (3‐hexylthiophene)(RR‐P3HT) and …
Predicting the mechanical properties of organic semiconductors using coarse-grained molecular dynamics simulations
The ability to predict the mechanical properties of organic semiconductors is of critical
importance for roll-to-roll production and thermomechanical reliability of organic electronic …
importance for roll-to-roll production and thermomechanical reliability of organic electronic …
Influence of molecular conformations and microstructure on the optoelectronic properties of conjugated polymers
I Botiz, N Stingelin - Materials, 2014 - mdpi.com
It is increasingly obvious that the molecular conformations and the long-range arrangement
that conjugated polymers can adopt under various experimental conditions in bulk, solutions …
that conjugated polymers can adopt under various experimental conditions in bulk, solutions …
Building Blocks for High‐Efficiency Organic Photovoltaics: Interplay of Molecular, Crystal, and Electronic Properties in Post‐Fullerene ITIC Ensembles
Accurate single‐crystal X‐ray diffraction data offer a unique opportunity to compare and
contrast the atomistic details of bulk heterojunction photovoltaic small‐molecule acceptor …
contrast the atomistic details of bulk heterojunction photovoltaic small‐molecule acceptor …