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

2018 ◽  
Vol 20 (45) ◽  
pp. 28393-28399 ◽  
Author(s):  
Matteo Baldoni ◽  
Andrea Lorenzoni ◽  
Alessandro Pecchia ◽  
Francesco Mercuri
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electron Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Transport Parameters ◽  
Functional Theory ◽  
Host Materials ◽  
Transfer Parameters

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

Computational design of high efficiency nonplanar tri-s-triazine-based ambipolar host materials for phosphorescent blue emitters

2016 ◽  
Vol 18 (48) ◽  
pp. 33009-33020 ◽  
Author(s):  
Zhaomin Nie ◽  
Zhirui Mai ◽  
Yiming Peng ◽  
Kaiping Chen ◽  
Yiyun Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
High Efficiency ◽  
Computational Design ◽  
Functional Theory ◽  
Host Materials ◽  
Blue Emitters

A series of nonplanar tri-s-triazine-based molecules were designed, and their optical, electronic, and charge transport properties as ambipolar host materials for blue electrophosphorescence emitters were explored by density functional theory.

scholarly journals Theoretical insights on morphology and charge transport properties of two-dimensional N,N′-ditridecylperylene-3,4,9,10-tetra carboxylic diimide aggregates

RSC Advances ◽  
2016 ◽  
Vol 6 (47) ◽  
pp. 40724-40730 ◽  
Author(s):  
Andrea Lorenzoni ◽  
Federico Gallino ◽  
Michele Muccini ◽  
Francesco Mercuri
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Computational Approach ◽  
Two Dimensional ◽  
Functional Theory

An integrated computational approach, based on molecular dynamics and density functional theory, reveals an interplay between morphology, processing and charge transport properties in layered aggregates of PTCDI-C13.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

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