Spatial and orientational dependence of electron transfer parameters in aggregates of iridium-containing host materials for OLEDs: coupling constrained density functional theory with molecular dynamics-Reference-Cited by-同舟云学术

Spatial and orientational dependence of electron transfer parameters in aggregates of iridium-containing host materials for OLEDs: coupling constrained density functional theory with molecular dynamics

Published:2018 Issue:45 Volume:20 Page:28393-28399
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Baldoni Matteo¹²³⁴^ORCID,Lorenzoni Andrea¹²³⁴^ORCID,Pecchia Alessandro¹²⁵⁴,Mercuri Francesco¹²³⁴^ORCID

Affiliation:

1. Istituto per lo Studio dei Materiali Nanostrutturati (ISMN)

2. Consiglio Nazionale delle Ricerche (CNR)

3. 40129 Bologna

4. Italy

5. 00015 Monterotondo

Abstract

The integration between molecular dynamics and constrained density functional theory allows to evaluate charge transport parameters in bulk organic semiconductors.

Funder

Horizon 2020 Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP04618B

Reference58 articles.

1. Charge Transport in Organic Semiconductors

2. Charge transport in high mobility molecular semiconductors: classical models and new theories

3. Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity