Charge-transfer electronic states in organic solar cells
In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
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 …
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 …
Chain conformations and phase behavior of conjugated polymers
Conjugated polymers may play an important role in various emerging optoelectronic
applications because they combine the chemical versatility of organic molecules and the …
applications because they combine the chemical versatility of organic molecules and the …
Organic photovoltaics: Relating chemical structure, local morphology, and electronic properties
Substantial enhancements in the efficiencies of bulk-heterojunction (BHJ) organic solar cells
(OSCs) have come from largely trial-and-error-based optimizations of the morphology of the …
(OSCs) have come from largely trial-and-error-based optimizations of the morphology of the …
Entanglements in P3HT and their influence on thin‐film mechanical properties: Insights from molecular dynamics simulations
NR Tummala, C Risko, C Bruner… - Journal of Polymer …, 2015 - Wiley Online Library
Due to their inherent mechanical flexibility and stretchability, organic‐based electronic
devices have garnered a great deal of academic and industrial interest. Here, molecular …
devices have garnered a great deal of academic and industrial interest. Here, molecular …
Transfer learned designer polymers for organic solar cells
Organic photovoltaic (OPV) materials have been examined extensively over the past two
decades for solar cell applications because of the potential for device flexibility, low …
decades for solar cell applications because of the potential for device flexibility, low …
Relating molecular morphology to charge mobility in semicrystalline conjugated polymers
The molecular-level origins of the effects of annealing temperature and molecular weight on
hole mobility in P3HT are elucidated using coarse-grained molecular dynamics, quantum …
hole mobility in P3HT are elucidated using coarse-grained molecular dynamics, quantum …
Impact of the Nature of the Side‐Chains on the Polymer‐Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells
Polymer‐fullerene packing in mixed regions of a bulk heterojunction solar cell is expected to
play a major role in exciton‐dissociation, charge‐separation, and charge‐recombination …
play a major role in exciton‐dissociation, charge‐separation, and charge‐recombination …
Modelling of P3HT: PCBM interface using coarse-grained forcefield derived from accurate atomistic forcefield
To understand the morphological evolution of P3HT: PCBM bulk heterojunction during
thermal treatment process, we employed coarse-grained Molecular Dynamics (MD) …
thermal treatment process, we employed coarse-grained Molecular Dynamics (MD) …