scholarly journals Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

2017 ◽  
Vol 95 (3) ◽  
Author(s):  
Hiroyuki Ishii ◽  
Nobuhiko Kobayashi ◽  
Kenji Hirose
Keyword(s):  
Density Functional Theory ◽  
Wave Packet ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Density Functional ◽  
High Mobility ◽  
Functional Theory ◽  
Wannier Functions ◽  
Dynamical Approach ◽  
Theory Application

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.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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