New conjugated organic matrix-carbon nanotube functionalization: DFT modeling and spectroscopic analysis

Bouazizi, H.; Mabrouk, A.; Braiek, Mourad Ben; Mestiri, Tarek; Alimi, K.

doi:10.1016/j.jpcs.2019.109131

Cited by 4 publications

(3 citation statements)

References 31 publications

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“…In fact, the resulting interpenetrating network constituted well-dispersed bulk hetero-nano-junctions. Such small-diameter SWCNTs have previously proven to be significant for efficient bulk-heterojunction (BHJ) solar cells and or organic LEDs with other molecules [58,59]. Moreover, it is known that the use of a narrow range of SWCNTs chiralities leads to reducing the device design and control complexity.…”

Section: Resultsmentioning

confidence: 99%

Structural-Property Relationship in Activated Carbon Synthesized from Rice Straw for Electronic Application

daiem¹,

Alotaibi²,

Alosime³

et al. 2020

Pol. J. Environ. Stud.

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Activated carbons have been prepared from rice straw by considering the material forms of rice straw, the chemical activation agent and the preparation method. The study seeks optimal conditions for giving better mico-and nano-properties, and to support the corresponding molecular structure. All the obtained results are referred to those of a commercial sample. Fourier transform infrared absorption, X-ray photoelectron spectroscopy, and dispersive X-ray spectroscopy are combined to determine functional groups. Moreover, a quantum chemical calculation has been done using density functional theory to argue the proposed molecular structure. Principally, the vibrational properties are compared to experimental results, and the corresponding electronic structure is calculated. Thermal stability and eventual reactions are evidenced by both differential and gravimetric thermal analysis. The surface topography of the resulting activated carbon is checked by scanning electron microscope and correlated with their chemical and textual characteristics carried out from Brunauer, Emmett and Teller analysis. Results illustrate that the resulting product is a mixture of carbon graphic structure and acidic/basic entities and exhibit a global acidic pH. The use of KOH as oxidant agent and the ground raw material form leads to obtain good properties such as higher surface area and higher porosity. Based on the size compatibility making it possible to introduce low-radius single-walled carbon nanotubes, the electronic structures of the prepared activated carbon and that of chiral (5,5) SWCNTs and their corresponding *

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Section: Resultsmentioning

confidence: 99%

Structural-Property Relationship in Activated Carbon Synthesized from Rice Straw for Electronic Application

daiem¹,

Alotaibi²,

Alosime³

et al. 2020

Pol. J. Environ. Stud.

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“…Photophysical investigations based essentially on spectroscopic analysis show a great enhancement in the luminescence properties, which encourage the investigation of the new material for a new generation of OLED devices [15,16]. On the other hand, we present the chemical synthesis of a new blue-emitted organic small molecule [17]. Two newly synthesized organic materials are obtained and named respectively 1,4-Bis(a-cyano-4-methoxystyryl) benzene (DOMCN) and 1,4-Bis(a-cyano-4-bromostyryl)benzene (DBrCN) [17].…”

Section: Introductionmentioning

confidence: 96%

“…On the other hand, we present the chemical synthesis of a new blue-emitted organic small molecule [17]. Two newly synthesized organic materials are obtained and named respectively 1,4-Bis(a-cyano-4-methoxystyryl) benzene (DOMCN) and 1,4-Bis(a-cyano-4-bromostyryl)benzene (DBrCN) [17]. The chemical synthesis of the DOMCN and DBrCN molecules is done for possible investigation as an active layer for a new generation of a new performant organic blue light-emitting diode.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Experimental and Theoretical Investigations on the Optical and Electronic Properties of New Organic Active Layer for a New Generation of Organic Light-Emitting Diode

Chemek¹,

Mabrouk²,

Braieck³

et al. 2022

Nanocomposite Materials for Biomedical and Energy Storage Applications

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In this chapter, we present new attempts for the development of a new generation of high-performance organic light-emitting diodes (OLEDs). First of all, we present two strategies for obtaining a luminescent active layer. The first one is the chemical synthesis of a block copolymer based on the cross-linked Poly (N-vinyl carbazole) (PVK) and the conjugated poly(3-methylthiophene) (PMeT) system. Secondly, newly small luminescent organic molecules are chemically synthesized and studied. Photo-physical and electronic properties of the synthesized organic materials are fully investigated through experimental analysis and theoretical computations using essentially DFT and TDDFT methodologies. Optical measurements revealed the formation of a new highly luminescent organic material. Furthermore, the newly synthesized small molecules showed a high emission in the blue part. Based on the synthesized active layers, newly multi-structure OLED architectures are theoretically designed by the insertion of a single-walled carbon nanotube (SWCNTs) as a single layer. The theoretical computations show that the insertion of single-walled carbon nanotubes (SWCNTs) single layer improves the injection of electron charge carriers from the chosen cathode (Ca, Mg) to the synthesized active layers, which enhances the performance of the electronic focused devices based on the organic synthesized active layer.

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Effect of halogenation on the optical and electronic properties of tetrathienoanthracene and tetrathionoacridine derivatives: A DFT study

Lazaar

Saïd

Badawi

et al. 2021

Computational Condensed Matter

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New conjugated organic matrix-carbon nanotube functionalization: DFT modeling and spectroscopic analysis

Cited by 4 publications

References 31 publications

Structural-Property Relationship in Activated Carbon Synthesized from Rice Straw for Electronic Application

Structural-Property Relationship in Activated Carbon Synthesized from Rice Straw for Electronic Application

Synthesis, Experimental and Theoretical Investigations on the Optical and Electronic Properties of New Organic Active Layer for a New Generation of Organic Light-Emitting Diode

Effect of halogenation on the optical and electronic properties of tetrathienoanthracene and tetrathionoacridine derivatives: A DFT study

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