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.

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).

scholarly journals Spectroscopic, X-ray Diffraction and Density Functional Theory Study of Intra- and Intermolecular Hydrogen Bonds in Ortho-(4-tolylsulfonamido)benzamides

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 926
Author(s):  
Malose J. Mphahlele ◽  
Eugene E. Onwu ◽  
Marole M. Maluleka
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Tetrahedral Geometry ◽  
Hindered Rotation ◽  
Hydrogen Bond Acceptor ◽  
Functional Theory ◽  
Vis Spectroscopy ◽  
Hydrogen Bonded

The conformations of the title compounds were determined in solution (NMR and UV-Vis spectroscopy) and in the solid state (FT-IR and XRD), complemented with density functional theory (DFT) in the gas phase. The nonequivalence of the amide protons of these compounds due to the hindered rotation of the C(O)–NH2 single bond resulted in two distinct resonances of different chemical shift values in the aromatic region of their 1H-NMR spectra. Intramolecular hydrogen bonding interactions between the carbonyl oxygen and the sulfonamide hydrogen atom were observed in the solution phase and solid state. XRD confirmed the ability of the amide moiety of this class of compounds to function as a hydrogen bond acceptor to form a six-membered hydrogen bonded ring and a donor simultaneously to form intermolecular hydrogen bonded complexes of the type N–H···O=S. The distorted tetrahedral geometry of the sulfur atom resulted in a deviation of the sulfonamide moiety from co-planarity of the anthranilamide scaffold, and this geometry enabled oxygen atoms to form hydrogen bonds in higher dimensions.

On Razors Edge: Influence of the Source Insulator Edge on the Charge Transport of Vertical Organic Field Effect Transistors

MRS Advances ◽  
2017 ◽  
Vol 2 (23) ◽  
pp. 1249-1257 ◽  
Author(s):  
F. Michael Sawatzki ◽  
Alrun A. Hauke ◽  
Duy Hai Doan ◽  
Peter Formanek ◽  
Daniel Kasemann ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Organic Solar Cells ◽  
Field Effect ◽  
Field Effect Transistor ◽  
Field Effect Transistors ◽  
Electrical Power ◽  
Strong Impact ◽  
Organic Field Effect Transistor ◽  
Effect Transistor

ABSTRACTTo benefit from the many advantages of organic semiconductors like flexibility, transparency, and small thickness, electronic devices should be entirely made from organic materials. This means, additionally to organic LEDs, organic solar cells, and organic sensors, we need organic transistors to amplify, process, and control signals and electrical power. The standard lateral organic field effect transistor (OFET) does not offer the necessary performance for many of these applications. One promising candidate for solving this problem is the vertical organic field effect transistor (VOFET). In addition to the altered structure of the electrodes, the VOFET has one additional part compared to the OFET – the source-insulator. However, the influence of the used material, the size, and geometry of this insulator on the behavior of the transistor has not yet been examined. We investigate key-parameters of the VOFET with different source insulator materials and geometries. We also present transmission electron microscopy (TEM) images of the edge area. Additionally, we investigate the charge transport in such devices using drift-diffusion simulations and the concept of a vertical organic light emitting transistor (VOLET). The VOLET is a VOFET with an embedded OLED. It allows the tracking of the local current density by measuring the light intensity distribution.We show that the insulator material and thickness only have a small influence on the performance, while there is a strong impact by the insulator geometry – mainly the overlap of the insulator into the channel. By tuning this overlap, on/off-ratios of 9x105 without contact doping are possible.

scholarly journals Investigation of charge transport properties of [1]Benzothieno[3,2-b][1]-benzothiophene single-crystals in field-effect transistor configuration

2020 ◽  
Vol 78 ◽  
pp. 105605 ◽  
Author(s):  
Xiao Liu ◽  
Xiaolu Su ◽  
Clément Livache ◽  
Lise-Marie Chamoreau ◽  
Sébastien Sanaur ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Single Crystals ◽  
Field Effect ◽  
Field Effect Transistor ◽  
Effect Transistor

scholarly journals Photocatalytic Oxidative C–H Thiolation: Synthesis of Benzothiazoles and Sulfenylated Indoles

Synlett ◽  
2019 ◽  
Vol 30 (14) ◽  
pp. 1648-1655 ◽  
Author(s):  
Andrew N. Dinh ◽  
Ashley D. Nguyen ◽  
Ernesto Millan Aceves ◽  
Samuel T. Albright ◽  
Mario R. Cedano ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Intramolecular Cyclization ◽  
Density Functional ◽  
Functional Theory ◽  
Intermolecular Reaction ◽  
Sulfur Radical

We report studies on the photocatalytic formation of C–S bonds to form benzothiazoles via an intramolecular cyclization and sulfenylated indoles via an intermolecular reaction. Cyclic voltammetry (CV) and density functional theory studies suggest that benzothiazole formation proceeds via a mechanism that involves an electrophilic sulfur radical, while the indole sulfenylation likely proceeds via a nucleophilic sulfur radical adding into a radical cationic indole. These conditions were successfully extended to several thiobenzamides and indole substrates.

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.

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