Charge transport and luminescent properties of C6F5Cu(py) and their relationships with cuprophilic interactions: a density functional theory investigation

2010 ◽  
Vol 127 (5-6) ◽  
pp. 735-742 ◽  
Author(s):  
Fei Yu ◽  
Shui-Xing Wu ◽  
Yun Geng ◽  
Guo-Chun Yang ◽  
Zhong-Min Su
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Density Functional ◽  
Luminescent Properties ◽  
Functional Theory ◽  
Cuprophilic Interactions

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).

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

2017 ◽  
Vol 19 (41) ◽  
pp. 28330-28343 ◽  
Author(s):  
Amrita Pal ◽  
Lai Kai Wen ◽  
Chia Yao Jun ◽  
Il Jeon ◽  
Yutaka Matsuo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solid State ◽  
Band Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Derivatives Of

Comparative DFT–DFTB study of multiple derivatives of C60 and C70 with different addends, in molecular and solid state.

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.

The substituent effect on the photophysical and charge transport property of the non-planar dibenzo[a,m]rubicenes

2021 ◽  
Author(s):  
Lijuan Wang ◽  
Jian-Hong Dai ◽  
Yan Song
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Charge Transport ◽  
Transport Property ◽  
Substituent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Charge Transport Property ◽  
Polycyclic Aromatic

The photophysical and charge transport property of five non-planar cyclopenta-fused polycyclic aromatic hydrocarbon including dibenzo[a,m]rubicene (molecule 1) and its derivatives are studied through density functional theory (DFT). The absorption and...

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.

scholarly journals Thiazole-induced rigidification in substituted dithieno-tetrathiafulvalene: the effect of planarisation on charge transport properties

2015 ◽  
Vol 11 ◽  
pp. 1148-1154 ◽  
Author(s):  
Rupert G D Taylor ◽  
Joseph Cameron ◽  
Iain A Wright ◽  
Neil Thomson ◽  
Olena Avramchenko ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Charge Transport ◽  
Field Effect ◽  
Density Functional ◽  
Field Effect Transistor ◽  
Stille Coupling ◽  
Functional Theory ◽  
Vis Spectroscopy ◽  
Effect Transistor

Two novel tetrathiafulvalene (TTF) containing compounds 1 and 2 have been synthesised via a four-fold Stille coupling between a tetrabromo-dithienoTTF 5 and stannylated thiophene 6 or thiazole 4. The optical and electrochemical properties of compounds 1 and 2 have been measured by UV–vis spectroscopy and cyclic voltammetry and the results compared with density functional theory (DFT) calculations to confirm the observed properties. Organic field effect transistor (OFET) devices fabricated from 1 and 2 demonstrated that the substitution of thiophene units for thiazoles was found to increase the observed charge transport, which is attributed to induced planarity through S–N interactions of adjacent thiazole nitrogen atoms and TTF sulfur atoms and better packing in the bulk.

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