DFT modeling of conjugated copolymers photophysical properties: Towards organic solar cell application

Azazi, A.; Mabrouk, A.; Chemek, Mourad; Kréher, David; Alimi, K.

doi:10.1016/j.synthmet.2014.10.015

Cited by 22 publications

(9 citation statements)

References 88 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As we can see from Figure 6, these materials exhibit, as expected, abroad absorption bands in the wavelength range from 550 nm to 900 nm which covers a relevant part of the solar spectrum, where the maximum optical absorption within the solar spectrum is at about 700 nm [56]. The broad absorption in the visible and near infrared region, displayed by the considered materials, leads to reinforce BHJ-OCSs performances.…”

Section: Optical Propertiessupporting

confidence: 75%

Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations

Zaier¹,

Ayachi²

2021

Solar Cells - Theory, Materials and Recent Advances

View full text Add to dashboard Cite

Two host materials based on CPDT as donors in bulk heterojunction organic solar cells were designed and investigated by means of DFT calculations. The first one (P-CPDTBT3) is a copolymer with D-A configuration and the second one (SM-CPDTDPP) is a D-π-A-π-D type small molecule. The investigated materials exhibited interesting structural properties with high planarity and rigidity originated from intra-molecular non-covalent interactions between the different building blocks. Thanks to their narrow band gaps, the optical absorption spectra have covered the main part of solar spectrum of interest. In addition, some general transport properties have been established. The transition density matrix (TDM) was used to get insight into the interaction of hole–electron localization and the electronic excitation processes. The photovoltaic parameters (FF, Voc) were calculated. The obtained results have been attempted to provide novel structure–property relationships for the rational design strategies of high-performance photovoltaic materials with power conversion efficiency of nearly 10%.

show abstract

Section: Optical Propertiessupporting

confidence: 75%

Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations

Zaier¹,

Ayachi²

2021

Solar Cells - Theory, Materials and Recent Advances

View full text Add to dashboard Cite

show abstract

“…Both are observed in our UV−Vis spectra and correlate with previous reports. 69,70 In our work and other publications, the later transition seems less affected by nanoparticle formation, while the first transition is significantly affected. 71−73 The spectral broadening and blueshift of nanoparticles compared to molecularly dispersed PCPDTBT indicate aggregation of the polymer chains into nanoparticles, likely in the form of Haggregates.…”

Section: Molecular Pharmaceuticssupporting

confidence: 75%

Ultrastable and Biofunctionalizable Conjugated Polymer Nanoparticles with Encapsulated Iron for Ferroptosis Assisted Chemodynamic Therapy

Jasim

Gesquiere

2019

Mol. Pharmaceutics

View full text Add to dashboard Cite

We report the development of novel tumor-targeted conjugated polymer nanoparticles (CPNPs) carrying iron for chemodynamic therapy (CDT). Tumor cell killing proceeds through ferroptosis, a reactive oxygen species (ROS) mechanism that is not dependent on external activation by, for example, light, as is the case in photodynamic therapy (PDT). The ferroptosis mechanism is also not heavily reliant on oxygen availability and is, therefore, promising for the treatment of hypoxic tumors. In this work, we apply this development to the case study of melanoma, a difficult to treat cancer in advanced stages due to resistance to chemotherapy. The iron-carrying CPNPs reported here are targeted to endothelin-B receptors (EDNRB) through endothelin-3 surface moieties (EDN3-CPNPs). Our results show excellent targeting to tumor cells that overexpress EDNRB, specifically for melanoma and bladder tumor cells. In these cases, efficient cell killing, over 80% at higher doses, was found. Conversely, tumor cells not targeted by the EDN3-CPNPs show little effects of CDT, with tumor cell death under 20% in most cases. The outcomes of our work demonstrate that EDN3-CPNPs enable ferroptosis-assisted CDT and present a new therapeutic avenue for tumor treatment.

show abstract

“…The spectra show similar profile for all compounds which present a main intense band at higher energies in the visible region ranging from 519.30 to 521.14 nm, and were assigned to the intramolecular charge transfer (IC T) transitions, these strongest absorption peaks arise from The photoluminescence (PL) spectra observed of the studied compound M1 show a broad emission band at 598 nm (Table 7); this could be explained by an electronic transition process that is the reverse of the absorption corresponding mainly to the LUMO-HOMO electron transition configuration [42] . The Stokes Shift is found to be 0.316 eV, it is defined as the difference between the absorption and emission maxima (EVA-EVE), he is linked related to the bandwidths of both absorption and emission bands [43] . The difference observed between the theoretical values and the experimental values come from the fact that the calculations are carried out on the molecules in the isolated state, without taking into account the selfassembly that these molecules undergo in the solid-state, and the method of synthesis.…”

Section: Absorption Propertiesmentioning

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

Self Cite

View full text Add to dashboard Cite

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).

show abstract

DFT modeling of conjugated copolymers photophysical properties: Towards organic solar cell application

Cited by 22 publications

References 88 publications

Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations

Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations

Ultrastable and Biofunctionalizable Conjugated Polymer Nanoparticles with Encapsulated Iron for Ferroptosis Assisted Chemodynamic Therapy

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

Contact Info

Product

Resources

About