New organic materiel based on benzothiadiazole for Photovoltaic application Solar Cells

Kacimi, R.; Abram, T.; Bejjit, L.; Bouachrine, Mohammed

doi:10.1016/j.matpr.2019.04.087

Cited by 15 publications

(8 citation statements)

References 15 publications

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“…The spectrum of absorption of designed molecules has been computed through the TD-B3LYP/6-31G (d, p) basis set from the optimization structures. DFT with the Becke three-parameter exchange functional and Lee-Yang-Parr functional (B3LYP) [25,26,27,28] and 6-31G (d, p) [29] have been employed. Electronic transitions (vertical excitation spectra including wavelengths and oscillator strength f), LHE, and electron injection driving force (ΔG inject ) of designed molecules are calculated using TD-DFT [30] with method-B3LYP (CAM-B3LYP) [31].…”

Section: Theoretical Methodologymentioning

confidence: 99%

Theoretical design of D-π-A system new dyes candidate for DSSC application

Kacimi

Raftani

Abram

et al. 2021

Heliyon

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Currently, dye-sensitized solar cells (DSSCs) are one of the energy technologies that has piqued the interest of researchers, due to their distinct characteristics such as excellent air stability, ease of synthesis and photovoltaic properties interesting. This work aims to study the optoelectronic properties and photovoltaic of six organic dyes based on phenothiazine (PTZ). The effects of bridging core modifications of recently synthesized PSB-4(R) molecule on structural, photovoltaic, electronic, and optical properties of D1-D6 are studied. Using the method Density Functional Theory (DFT) level of the B3LYP (Becke three-parameter Lee-Yang-Parr) exchange correlation functional with 6-31G (d, p) and time-dependent DFT (TD-DFT). According to the obtained results, optoelectronic properties and photovoltaic of the dyes, we can suggest that these designed molecules are better sensitizers as a candidate for the production of dye solar cells (DSSCs). This theoretical study paves the way for chemists to synthesize more efficient sensitizers for applications in dye solar cells.

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Section: Theoretical Methodologymentioning

confidence: 99%

Theoretical design of D-π-A system new dyes candidate for DSSC application

Kacimi

Raftani

Abram

et al. 2021

Heliyon

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“…In this work, we will show a theoretical study of geometric optimizations and electronic of three molecules (Figure .1). The geometric optimizations for all molecules study in the state neutral and polaronic are studied by density functional theory (DFT) [17][18][19] ], using B3LYP exchange-correlation functional combined with basis set 6-31G(d,p) for the state neutral [20]and 6-31G+(d, p) as a basis set for doped states to predict the optical properties of all studied molecules, the geometry structures of neutral and doped molecules were optimized under no constraint. We have also examined HOMO and LUMO levels; the energy Egap is evaluated as the difference between the HOMO and LUMO energies.…”

Section: Methodsmentioning

confidence: 99%

Organic materials based on thiophene and benzothiadiazole for organic solar cells. Computational investigations

Kacimi

Chemek

Azaid

et al. 2020

OAJ Materials and Devices

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In this paper, wepresent new organics chemical structures of pendant phenyl ester-substituted thiophene and benzothiadiazole based copolymers leading to donor (D)-acceptor (A) structure-types. Geometrics and photo-physical properties of the studied chemical structure are exploited in the further ground and excited-state. Theoretically, using the DFT and TD-DFT quantum chemical calculation implanted in Gaussian09 software, geometrical and electronic parameters such as the energy of HOMO and LUMO level, the Egap= EHomo- E Lumo and focused electronic parameters of the molecules were determined. It is obvious that the studied molecules show good photovoltaic properties. Thus, studied chemical structures are blended with acceptor compounds such as fullerene and PCBM derivatives in bulk-heterojunction solar cell. Quantic chemical calculations show that the studied compound present good electronic, optical and photovoltaic properties and can be used as potential electron donors in organic solar cells Heterojunction (BHJ).

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“…In 2019 Karcimi et al [55] conducted theoretical studies on the topic of benzothiadiazole derivatives for photovoltaic use. The purpose of the experiment was to find out the change in efficiency after replacing some thiophene molecules with benzothiadiazole.…”

Section: Theoretical Derivativesmentioning

confidence: 99%

Derivatives of diphenylamine and benzothiadiazole in optoelectronic applications: a review

2022

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Light-emitting conjugated organic compounds have found special interest among researchers. Because of their adjustable optoelectronic properties they can be applied in e.g. field-effect transistors, sensors, light-emitting diodes or photovoltaic cells. In order to develop high-performance systems, it is important to understand the relationship between the structure and the photophysical properties of the material used. One of the employed strategies is to decrease the band gap of conjugated compounds, often achieved through a “donor–acceptor” approach. One of the popular groups applied as an electron-accepting unit are benzothiadiazoles, while diphenylamine exhibits good electron-donating ability. The functional groups can affect the energy levels of materials, influencing the color of the light emitted. This work presents a review of research focused on the structure-properties relationship of diphenylamine and benzothiadiazole derivatives with optoelectronic applications.

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New organic materiel based on benzothiadiazole for Photovoltaic application Solar Cells

Cited by 15 publications

References 15 publications

Theoretical design of D-π-A system new dyes candidate for DSSC application

Theoretical design of D-π-A system new dyes candidate for DSSC application

Organic materials based on thiophene and benzothiadiazole for organic solar cells. Computational investigations

Derivatives of diphenylamine and benzothiadiazole in optoelectronic applications: a review

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