New π-Conjugated Materials Based on Thienopyrazine As Organic Dye Sensitizers for Organic Photovoltaic Device Applications

AL-Temimei, Faeq A.; Abbas, Faiz Salih; Alaboodi, Azhar S.

doi:10.1088/1742-6596/1294/2/022003

Cited by 8 publications

(5 citation statements)

References 10 publications

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“…While polythiophenes and PEDOT are commercially available organic donors, our hypothetical NMe2-PPT oligomer has not been synthesized so far. However, thieno[3,4- b ]pyrazine derivatives are known as components of low-band-gap polymers, and the procedures for their synthesis are described. − …”

Section: Methodsmentioning

confidence: 99%

Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics

2022

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The photogeneration of charges in bulk heterojunction organic photovoltaics is of crucial importance in the mechanism of charge separation. This results in the formation of both locally excited and charge-transfer exciplex states. While the former states are prone to radiative or nonradiative recombination, the latter ones can have a sufficiently long lifetime. In this work, the formation of charge-transfer exciplex states in pairs of PC61BM (acceptor) with different oligothiophenes (donors) is studied theoretically using density functional theory. The ground and excited states of three oligothiophene–PC61BM complexes are studied. It is found that the intensively absorbing state is localized on the oligothiophene. Another excited state is localized on PC61BM, being characterized by only slight absorption. The charge-transfer (CT) excited state of the complex lies either below or slightly higher than the locally excited (LE) states. The latter case is unfavorable for charge separation. Criteria for the efficient formation of charge-transfer exciplexes are found, and the possibility of oligothiophene modification to facilitate the formation of such exciplexes is explored. Shifting the donor absorption to the near IR, which is important for organic solar cells, is another goal of oligothiophene modification. A modified oligothiophene satisfying these two criteria is proposed. The structure and radiative lifetimes of the LE and CT states and also the binding energy of the CT states with respect to their dissociation into a radical cation and a radical anion are calculated. It is demonstrated that the lifetime of the CT exciplexes is sufficiently long to accomplish charge separation.

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Section: Methodsmentioning

confidence: 99%

Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics

2022

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“…The photo-electronic properties of the excited-state of dyes are essential for improving the photoelectric performance of DSSCs. In this study, The significant parameters of JSC are: the open-circuit voltage, the lowest energy absorption, the oxidation potential energy, oxidation potential energy, free energy change, dye regeneration were calculated and listed in the Table 2 using formulas from a previous study [6][7][8][9][10][11][12][13][14][15][16][17][18][19]. It was found that the value of for all the studied dyes ranged between 0.805to 1.739eV, and it should be noted that these values are positive and good.…”

Section: Photovoltaic Propertiesmentioning

confidence: 99%

“…The DSSC is based on four parts: a nanocrystalline photoanode, a counter electrode, a redox electrolyte and dye, the dyes of which is vital in estimating the PCE of DSSC's. The dyes can be separated into metal-free, metal-bearing, and natural dyes [8,9]. Quantum chemical approaches have become an effective option of exposing the relation between dye molecules' structures and properties, providing a strong theoretical foundation for the sensitive detection of high efficiency dyes [9.10].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Design of New Healthy Organic Dyes for Solar Cell Applications with Favorite Medicinal Effect

AL-Temimei¹,

Mohsen²,

Abbas³

et al. 2023

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In this work, a computational investigation was used to design and study new materials based on carminic acid isomers as organic dyes for DSSCs. Density functional theory (DFT) was applied to report the ground state and the excited state characteristic was reported by utilizing time-dependent DFT (TDDFT) methods. Some electronic, optical, photolytic and electron transfer properties are evaluated to achieve our study. The results indicate that modifying the chemical structure of a dye by doping improves light harvesting efficiency while reducing the driving force for electron injection and the potential of dye renewal while boosting dye aggregation on the electrode surface. The new structures dyes displays strong charge transfer absorption bands in the visible, excellent electronic, sufficient driving force and photoelectric conversion efficiency in comparison with carminic acid. Also, All suggested dyes have sufficient properties to achieve high PCE of the DSSCs. These results are adequate for a potential effective electron injection process. Accordingly, the theoretical methods are significant to provide experimental methods for designing new, highly efficient materials for optoelectronic applications. It was found that these dyes do not have any medical effect on human health.

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“…It is revealed that the open circuit voltage Voc is linearly dependent on the HOMO power of the donor and the LUMO of the receiver [19,21]. Table 2 shows the calculation of VOC to examine the relationship between the energy of VOC and LUMO energy of the studied dyes which depend on electron injection from the LUMO level to the conduction band of PC60BM, PC70BM or TiO2 as follows [20,21]:…”

Section: The Photovoltaic Propertiesmentioning

confidence: 99%

Electronic structures and photovoltaic properties of a novel phthalocyanine and titanium dioxide phthalocyanine for dye sensitized-solar cells

Yasseen¹,

AL-Temimei²

2021

GSC Adv. Res. Rev.

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In the present work, geometries, electronic structures, photovoltaic and optical properties have been carried out on a series of structures formation of phthalocyanine and Titanylphthalocyanine dyes, which are replaced by several subgroup. A density functional theory (DFT) approach together with hybrid function (B3LYP) at SDD basis set was used for the ground state properties in the gas phase. The time-dependent density functional theory (TD-DFT)/ B3LYP was used to investigate the excitation properties of new dyes and analyzed the trends in their optical and redox characteristics. Theoretical principles of HOMO and LUMO energy levels of dyes is requisite in analyzing organic solar cells, thus, HOMO, LUMO levels, open circuit voltage, energy gap, light harvestings efficiency, electron regeneration and electron injection have been calculated and discussed. The outcome of the efficiency, the considered dyes explain absorption energy and wavelength properties that correspond to the solar spectrum requirements. According to results, all the considered materials have a good property and possibility of electron injection procedure from the dyes to conduction band of TiO2, PC60BM or PC60BM. As a result, the molecular changes affect the electronic properties of dye molecules for solar cells. Also, a study of new dyes sensitizers showed that designed materials will be excellent sensitizers. Theoretical designing will prae a way for experimentalists to synthesize the efficient sensitizers for solar cells clearer.

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New π-Conjugated Materials Based on Thienopyrazine As Organic Dye Sensitizers for Organic Photovoltaic Device Applications

Cited by 8 publications

References 10 publications

Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics

Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics

Theoretical Design of New Healthy Organic Dyes for Solar Cell Applications with Favorite Medicinal Effect

Electronic structures and photovoltaic properties of a novel phthalocyanine and titanium dioxide phthalocyanine for dye sensitized-solar cells

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