Electronic and Charge-Transport Properties of the Au3(CH3N═COCH3)3 Crystal: A Density Functional Theory Study

2013 ◽  
Vol 4 (13) ◽  
pp. 2186-2189 ◽  
Author(s):  
Lingyun Zhu ◽  
Veaceslav Coropceanu ◽  
Yuanping Yi ◽  
Bhaskar Chilukuri ◽  
Thomas R. Cundari ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

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).

Research on charge-transport properties of TTF–TTP derivatives and organic interfaces

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57057-57068 ◽  
Author(s):  
Shi Ya-Rui ◽  
Wei hui-ling ◽  
Liu Yu-Fang
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Organic Interfaces

The electronic and charge transport properties of four derivative groups containing nineteen different derivative compounds were theoretically investigated by density functional theory (DFT) based on the Marcus–Hush theory.

Tunable spectra and charge transfer process of benzodifurandione-based polymer by sulfur substitution

RSC Advances ◽  
2015 ◽  
Vol 5 (24) ◽  
pp. 18492-18500 ◽  
Author(s):  
Chaofan Sun ◽  
Dawei Qi ◽  
Yuanzuo Li ◽  
LinPo Yang
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Transfer Process ◽  
Ground State ◽  
Density Functional ◽  
Charge Transfer Process ◽  
Functional Theory ◽  
Ground State Geometry

The ground state geometry, optical and charge transport properties of benzodifurandione-based PPV (BDPPV) have been studied with density functional theory methods.

BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

2014 ◽  
Vol 2 (16) ◽  
pp. 2918-2928 ◽  
Author(s):  
Somananda Sanyal ◽  
Arun K. Manna ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Intrinsic Properties ◽  
Functional Theory ◽  
Graphene Nanoflakes ◽  
Boron Nitrogen

The electronic structures, optical and charge transport properties of various boron–nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of pristine h-GNFs using first-principles density functional theory.

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.

The Bimetallic and the Anchoring Group Effects on both the Optical and Charge Transport Properties of Hexaphyrin Amethyrin

2021 ◽  
Author(s):  
Merlys Borges-Martínez ◽  
Nicolás Montenegro-Pohlhammer ◽  
Gloria Cardenas-Jiron
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Anchoring Group ◽  
Group Effects

In the present work, we performed a theoretical study at the density functional theory (DFT) level of both the optical and the charge transport properties in a series of molecular...

scholarly journals A Computational Study of Optoelectronic and Charge Transport Properties of Purine Nucleobases Dinucleotides Compounds

2021 ◽  
Author(s):  
Kimberly Madison ◽  
Wojciech Kolodziejczyk ◽  
Karina Kapusta ◽  
Glake Hill
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Computational Study ◽  
Blue Shift ◽  
Functional Theory ◽  
Vertical Excitation

Abstract Optoelectronic and charge transport properties of eight novel compounds are presented in this work. Density functional theory B3LYP was utilized to optimize all structures while time-dependent density functional theory was utilized for vertical excitation characteristics. Gas and solvent phases (water, THF, and DCM) were evaluated to gain insight on solid-state and solution processed devices. While the solvent phases enhanced most of the charge transport properties, there was seen a blue-shift in their absorption wavelengths. However, C2, C4, C6, and C8 in THF absorption maxima were the highest and similar to those of the gas phase (605-652 nm). Extension of the polymer size decreased the HOMO-LUMO gap energy with C7 having the lowest energy gap in the gas phase. Although tuning the properties in optoelectronic devices is challenging, these findings will assist with the design of higher quality materials that could surpass the quality of inorganic devices.

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