Charge Transport in Organic Materials: Norm-Conserving Imaginary Time Propagation with Local Ionization Energy as the External Potential

2017 ◽  
Vol 13 (12) ◽  
pp. 6308-6316 ◽  
Author(s):  
Maximilian Kriebel ◽  
Dmitry Sharapa ◽  
Timothy Clark
Keyword(s):  
Charge Transport ◽  
Ionization Energy ◽  
Organic Materials ◽  
External Potential ◽  
Imaginary Time ◽  
Time Propagation

Local states in organic materials: charge transport and localization

2006 ◽  
Vol 13 (5) ◽  
pp. 1001-1015
Author(s):  
J. Sworakowski ◽  
K. Janus ◽  
S. Nespurek ◽  
M. Vala
Keyword(s):  
Charge Transport ◽  
Organic Materials

Embedding effects on charge-transport parameters in molecular organic materials

2007 ◽  
Vol 127 (14) ◽  
pp. 144706 ◽  
Author(s):  
Filippo Lipparini ◽  
Benedetta Mennucci
Keyword(s):  
Charge Transport ◽  
Organic Materials ◽  
Transport Parameters

scholarly journals Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2233 ◽  
Author(s):  
Sergei Manzhos
Keyword(s):  
Energy Conversion ◽  
Charge Transport ◽  
Electrode Materials ◽  
Organic Materials ◽  
Optoelectronic Devices ◽  
Functional Materials ◽  
Aggregate State ◽  
Energy Conversion And Storage ◽  
Organic Batteries ◽  
And Storage

Development of new functional materials for novel energy conversion and storage technologies is often assisted by ab initio modeling. Specifically, for organic materials, such as electron and hole transport materials for perovskite solar cells, LED (light emitting diodes) emitters for organic LEDs (OLEDs), and active electrode materials for organic batteries, such modeling is often done at the molecular level. Modeling of aggregate-state effects is onerous, as packing may not be known or large simulation cells may be required for amorphous materials. Yet aggregate-state effects are essential to estimate charge transport rates, and they may also have substantial effects on redox potentials (voltages) and optical properties. This paper summarizes recent studies by the author’s group of aggregation effects on the electronic properties of organic materials used in optoelectronic devices and in organic batteries. We show that in some cases it is possible to understand the mechanism and predict specific performance characteristics based on simple molecular models, while in other cases the inclusion of effects of aggregation is essential. For example, it is possible to understand the mechanism and predict the overall shape of the voltage-capacity curve for insertion-type organic battery materials, but not the absolute voltage. On the other hand, oligomeric models of p-type organic electrode materials can allow for relatively reliable estimates of voltages. Inclusion of aggregate state modeling is critically important for estimating charge transport rates in materials and interfaces used in optoelectronic devices or when intermolecular charge transfer bands are important. We highlight the use of the semi-empirical DFTB (density functional tight binding) method to simplify such calculations.

scholarly journals Electrochemical Stability and Ambipolar Charge Transport in Diketopyrrolopyrrole-Based Organic Materials

2019 ◽  
Vol 1 (10) ◽  
pp. 2037-2046
Author(s):  
Suman Ray ◽  
Julianna Panidi ◽  
Tushita Mukhopadhyay ◽  
Ulrike Salzner ◽  
Thomas D. Anthopoulos ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Materials ◽  
Electrochemical Stability
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