Charge transport in organic semiconductors: the perspective from nonadiabatic molecular dynamics
S Giannini, J Blumberger - Accounts of Chemical Research, 2022 - ACS Publications
Conspectus Organic semiconductors (OSs) are an exciting class of materials that have
enabled disruptive technologies in this century including large-area electronics, flexible …
enabled disruptive technologies in this century including large-area electronics, flexible …
[HTML][HTML] Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond
Marcus theory has been successfully applied to molecular design for organic
semiconductors with the aid of quantum chemistry calculations for the molecular parameters …
semiconductors with the aid of quantum chemistry calculations for the molecular parameters …
Delocalised kinetic Monte Carlo for simulating delocalisation-enhanced charge and exciton transport in disordered materials
Charge transport is well understood in both highly ordered materials (band conduction) or
highly disordered ones (hopping conduction). In moderately disordered materials …
highly disordered ones (hopping conduction). In moderately disordered materials …
Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals
Progress in the design of high‐mobility organic semiconductors has been hampered by an
incomplete fundamental understanding of the elusive charge carrier dynamics mediating …
incomplete fundamental understanding of the elusive charge carrier dynamics mediating …
From Amorphous to Polycrystalline Rubrene: Charge Transport in Organic Semiconductors Paralleled with Silicon
While progress has been made in the design of organic semiconductors (OSCs) with
improved transport properties, the understanding of the mechanisms involved is still limited …
improved transport properties, the understanding of the mechanisms involved is still limited …
Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery
Computational methods, including crystal structure and property prediction, have the
potential to accelerate the materials discovery process by enabling structure prediction and …
potential to accelerate the materials discovery process by enabling structure prediction and …
[HTML][HTML] HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
A new molecular dataset called HAB79 is introduced to provide ab initio reference values for
electronic couplings (transfer integrals) and to benchmark density functional theory (DFT) …
electronic couplings (transfer integrals) and to benchmark density functional theory (DFT) …
Crystal symmetry and static electron correlation greatly accelerate nonradiative dynamics in lead halide perovskites
Using a recently developed many-body nonadiabatic molecular dynamics (NA-MD)
framework for large condensed matter systems, we study the phonon-driven nonradiative …
framework for large condensed matter systems, we study the phonon-driven nonradiative …
Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications
OG Ziogos, I Blanco, J Blumberger - The Journal of Chemical Physics, 2020 - pubs.aip.org
The electronic and charge transport properties of porphyrin and tetra-indole porphyrinoid
single layer covalent organic frameworks (COFs) are investigated by means of density …
single layer covalent organic frameworks (COFs) are investigated by means of density …
[HTML][HTML] Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II
OG Ziogos, J Blumberger - The Journal of Chemical Physics, 2021 - pubs.aip.org
The development of highly efficient methods for the calculation of electronic coupling matrix
elements between the electron donor and acceptor is an important goal in theoretical …
elements between the electron donor and acceptor is an important goal in theoretical …