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Journal articles on the topic 'DFT; Photovoltaic properties'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Siddique, Sabir Ali, Muhammad Arshad, Sabiha Naveed, et al. "Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study." RSC Advances 11, no. 44 (2021): 27570–82. http://dx.doi.org/10.1039/d1ra04529f.

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We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

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2

El Mhamedi, Imane, and Zakaria El Malki. "Molecular study and analysis of organic compounds for high-performance solar cell applications." E3S Web of Conferences 601 (2025): 00046. https://doi.org/10.1051/e3sconf/202560100046.

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In this study, we used time-dependent density functional theory DFT/TD-DFT methods in its B3LYP/6-311G(d,p) formalism to model and analyze various properties of conjugated organic compounds. More specifically, the targeted systems consist of a D donor unit (carbazole), an A acceptor unit (benzothiadiazole) and various donor motifs. Quantum simulation via DFT/TD-DFT has enabled us to assess their fundamental electronic structures, boundary energy levels and optical absorption properties.Using AMPS1D software, we carried out an in-depth analysis of the photovoltaic properties of six compounds as

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3

Even, Jacky, Laurent Pedesseau, Eric Tea, et al. "Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures." International Journal of Photoenergy 2014 (2014): 1–11. http://dx.doi.org/10.1155/2014/649408.

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Potentialities of density functional theory (DFT) based methodologies are explored for photovoltaic materials through the modeling of the structural and optoelectronic properties of semiconductor hybrid organic-inorganic perovskites and GaAs/GaP heterostructures. They show how the properties of these bulk materials, as well as atomistic relaxations, interfaces, and electronic band-lineups in small heterostructures, can be thoroughly investigated. Some limitations of available standard DFT codes are discussed. Recent improvements able to treat many-body effects or based on density-functional pe

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4

Mikłas, Alicja, Zbigniew Starowicz, Marek Lipiński, Marek J. Wójcik, Takahito Nakajima, and Mateusz Z. Brela. "The Modeling of Perovskite Materials CsPbX3 (X = I, Br) by Changing the Concentration of Halide: Experimental and DFT Study." Physchem 5, no. 1 (2025): 3. https://doi.org/10.3390/physchem5010003.

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In recent years, perovskites have quickly gained popularity in applications related to photonic devices and in photovoltaic applications. Over the last several years, the efficiency of photovoltaic (PV) cells based on perovskites has matched the efficiency of PV cells based on silicon. CsPbBr3 perovskite is gaining more and more popularity, but due to the too large band gap value, its use in photovoltaics is difficult. Another perovskite, very intensively researched and giving hope for further development of photovoltaics, is CsPbI3. The CsPbI3 band gap is smaller than the CsPbBr3 band gap and

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5

El Assyry, Abdeslam, Issam Rafiq, Mohamed Rbaa, Abdelali Derouiche, and Brahim Lakhrissi. "Optical and Photovoltaic Properties of New Synthesized Quinoxaline-2,3 Dione Derivatives for Efficient Dye Sensitized Solar Cell Application." Trends in Sciences 19, no. 19 (2022): 6173. http://dx.doi.org/10.48048/tis.2022.6173.

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In this study, the synthesis of 4 new heterocyclic compounds derived from quinoxalinedione were presented, which have been characterized by 1H and 13C NMR spectroscopy. The solar cells’ photovoltaic properties based on these novels organic compounds donor-π-acceptor dyes were studied. Density functional theory DFT method is realized to optimize electronic parameters, optical and photovoltaic properties for some new 8-hydroxyquinoline derivatives based on quinoxaline-2,3-dione. The results have shown that time-dependent DFT (TDDFT) investigations with polarizable continuum model PCM were signif

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Meti, Puttavva, Goli Nagaraju, Jung-Won Yang, Sun Hwa Jung та Young-Dae Gong. "Synthesis of dipyrrolopyrazine-based sensitizers with a new π-bridge end-capped donor–acceptor framework for DSSCs: a combined experimental and theoretical investigation". New Journal of Chemistry 43, № 7 (2019): 3017–25. http://dx.doi.org/10.1039/c8nj06083e.

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7

El Karkri, Anass, Imane El Mhamedi, Zakaria El Malki, and Mohammed Bouachrine. "THEORETICAL STUDY OF NEW CANDIDATE ORGANIC MATERIALS FOR PHOTOVOLTAIC APPLICATIONS." International Journal of Engineering Science Technologies 7, no. 2 (2023): 73–89. http://dx.doi.org/10.29121/ijoest.v7.i2.2023.485.

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Our work consists of a theoretical prediction, through DFT and TD-DFT methods, of the electronic and optical properties of six conjugated organic compounds used as electron donor materials in BHJ solar cells, of which PCBM is the acceptor material. This study is necessary to discuss the effect of substituents (donor units) on the different properties of these compounds, and to predict promising materials in organic solar cells using the AMPS-1D simulation software. The results obtained show that all the molecules have good geometric, electronic and optical properties, thus showing an increase

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8

Papia, Datta, Halder Ajanta, Baran Manik Nabin, and Sinha Chittaranjan. "Photovoltaic properties of 2-(coumarinyl-6-azo)imidazoles and their derivatives." Journal of Indian Chemical Society Vol. 91, May 2014 (2014): 925–31. https://doi.org/10.5281/zenodo.5720159.

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Department of Chemistry, Jadavpur University, Kolkata-700 032, India <em>E-mail </em>: c_r_sinha@yahoo.com Department of Physics, Jadavpur University, Kolkata-700 032, India <em>Manuscript received online 08 August 2013, revised 15 October 2013, accepted 21 November 2013</em> Photovoltaic property of 2-(coumarinyl-6-azo)imidazoles and their derivatives, 1-alkyl-2-(coumarinyl-6- azo)imidazoles have been studied. Light-energy conversion efficiency (ɳ ) is dependent on charge anisotropy in the molecule. Substitution of methyl group (1-Me) at imidazolyl ring increases the photovoltaic power conver

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9

Bastos, V. A., T. J. da Silva, and M. J. Caldas. "Thiophene–furan oligomers: beyond-DFT study of electronic and optical properties." Electronic Structure 4, no. 1 (2022): 015004. http://dx.doi.org/10.1088/2516-1075/ac5862.

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Abstract Thiophene oligomers are an important class of organic materials for photovoltaic applications, owing to their unique optoelectronic properties. Recently it has been suggested that incorporation of furan units to the thiophene chains, maintaining the chain structure, namely thienylfuran linear oligomers, can bring improvements to the final material. In this work, we present a theoretical study of thiophene, furan and thienylfuran short chains, up to 4 units. Structural and electronic properties were obtained using Hartree–Fock (HF) and density functional theory (DFT) calculations plus

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10

Sattar, Muhammad Atif, Najwa Al Bouzieh, Maamar Benkraouda та Noureddine Amrane. "First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications". Beilstein Journal of Nanotechnology 12 (5 жовтня 2021): 1101–14. http://dx.doi.org/10.3762/bjnano.12.82.

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Tin selenide (SnSe) has thermoelectric (TE) and photovoltaic (PV) applications due to its exceptional advantages, such as the remarkable figure of merit (ZT ≈ 2.6 at 923 K) and excellent optoelectronic properties. In addition, SnSe is nontoxic, inexpensive, and relatively abundant. These aspects make SnSe of great practical importance for the next generation of thermoelectric devices. Here, we report structural, optoelectronic, thermodynamic, and thermoelectric properties of the recently experimentally identified binary phase of tin monoselenide (π-SnSe) by using the density functional theory

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Sattar, Muhammad Atif, Najwa Al Bouzieh, Maamar Benkraouda та Noureddine Amrane. "First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications". Beilstein Journal of Nanotechnology 12 (5 жовтня 2021): 1101–14. http://dx.doi.org/10.3762/bjnano.12.82.

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Tin selenide (SnSe) has thermoelectric (TE) and photovoltaic (PV) applications due to its exceptional advantages, such as the remarkable figure of merit (ZT ≈ 2.6 at 923 K) and excellent optoelectronic properties. In addition, SnSe is nontoxic, inexpensive, and relatively abundant. These aspects make SnSe of great practical importance for the next generation of thermoelectric devices. Here, we report structural, optoelectronic, thermodynamic, and thermoelectric properties of the recently experimentally identified binary phase of tin monoselenide (π-SnSe) by using the density functional theory

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12

Fares, A. Yasseen, and A. Al-Temimei Faeq. "Electronic structures and photovoltaic properties of a novel phthalocyanine and titanium dioxide phthalocyanine for dye sensitized-solar cells." GSC Advanced Research and Reviews 6, no. 3 (2021): 107–15. https://doi.org/10.5281/zenodo.4644156.

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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

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13

Even, J., L. Pedesseau, and C. Katan. "Comment on “Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3” by Y. Wang et al., Phys. Chem. Chem. Phys., 2014, 16, 1424–1429." Phys. Chem. Chem. Phys. 16, no. 18 (2014): 8697–98. http://dx.doi.org/10.1039/c3cp55006k.

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Yun Wang et al. used density functional theory (DFT) to investigate the orthorhombic phase of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>, which has recently shown outstanding properties for photovoltaic applications.

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14

Bourass, Mohamed, Adil Touimi Benjelloun, Mohammed Benzakour, et al. "The optoelectronic properties of organic materials based on triphenylamine that are relevant to organic solar photovoltaic cells." New Journal of Chemistry 41, no. 22 (2017): 13336–46. http://dx.doi.org/10.1039/c7nj03272b.

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15

Diany, Rajaa, Said Kerrai, Mohamed Kadour Atouailaa, et al. "Enhancing the electronic and optical performance of dye-sensitized solar cells with alizarin-based dyes: DFT/TDDFT investigations." Current Chemistry Letters 14, no. 3 (2025): 597–612. https://doi.org/10.5267/j.ccl.2025.2.006.

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Dye-sensitized solar cells (DSSCs) offer several advantages over traditional silicon-based solar cells, such as lower cost, versatility, and transparency. Titanium dioxide (TiO2) is widely used as a photocatalyst in DSSCs due to its chemical stability, high photocatalytic activity, photostability, and non-toxicity. This study provides a computational analysis of the geometric, electronic, optical, and photovoltaic properties of ten novel dyes using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT). To our knowledge, these dyes have not been previously explored in the literature.

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16

Szlapa-Kula, Agata, Przemyslaw Ledwon, Agnieszka Krawiec, and Slawomir Kula. "Dibenzofulvene Derivatives as Promising Materials for Photovoltaic and Organic Electronics." Energies 16, no. 24 (2023): 8027. http://dx.doi.org/10.3390/en16248027.

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This review aimed to summarize the current knowledge regarding dibenzofulvene derivatives (DBF) investigated for photovoltaics and organic electronics applications. The work begins with a detailed analysis of the synthesis and modification methods for dibenzofulvene derivatives’ structure. Then, the physicochemical properties (thermal, electrochemical, and optical) of the selected compounds are discussed in detail. Moreover, this article also presents the DFT calculations performed so far. Finally, the review presents the latest research on the applications of dibenzofulvene derivatives as dye

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17

Melissen, Sigismund Teunis Alexander George, Frédéric Labat, Philippe Sautet, and Tangui Le Bahers. "Electronic properties of PbX3CH3NH3(X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications." Physical Chemistry Chemical Physics 17, no. 3 (2015): 2199–209. http://dx.doi.org/10.1039/c4cp04666h.

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Applying DFT (HSE + spin orbit coupling) computed properties to five perovskites in the PbX<sub>3</sub>CH<sub>3</sub>NH<sub>3</sub>(X = I, Br, Cl) family of photovoltaic materials reveals that they can exhibit several interfacial charge transfer mechanisms.

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18

Bouzineb, Yassir, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi та Mohammed Bouachrine. "Computational study of new pyranylidene-based D-π-A-A dyes: Effect of the change of the auxiliary acceptor". E3S Web of Conferences 469 (2023): 00040. http://dx.doi.org/10.1051/e3sconf/202346900040.

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In this study, four D-π-A-A molecules, based on pyranylidene as the donor, were developed by modification of the auxiliary acceptor. These molecules were theoretically studied using DFT and TD-DFT methods. The optoelectronic and photovoltaic properties were calculated as HOMO, LUMO, Egap, VOC (the open-circuit photovoltage), λmax (the maximum absorption wavelength), Eex (the vertical excitation energies), f (the oscillator strengths) in order to study the effect of auxiliary acceptor change on the enhancement of light absorption capabilities and increase of intramolecular charge transfer ICT.

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19

Costa, Cristiana, Joana Farinhas, João Avó, Jorge Morgado, Adelino M. Galvão, and Ana Charas. "Structural dependence of the optical properties of narrow band gap thiophene–thiadiazoloquinoxaline derivatives and their application in organic photovoltaic cells." New Journal of Chemistry 43, no. 13 (2019): 5202–13. http://dx.doi.org/10.1039/c8nj06012f.

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The structural causes for NIR absorption bands on new [1,2,5]thiadiazolo[3,4-g]quinoxaline derivatives were determined on the basis of DFT calculations and organic photovoltaic cells incorporating the new compounds were fabricated.

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20

Chouaih, Abdelkader, Salem Yahiaoui, Nadia Benhalima, Manel Boulakoud, Rachida Rahmani, and Fodil Hamzaoui. "Theoretical and X-ray diffraction studies of organic photovoltaic compounds." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C996. http://dx.doi.org/10.1107/s2053273314090032.

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The electronic and structural properties of thiazolic ring derivatives were studied using density functional theory (DFT) and X-ray diffraction in terms of their application as organic semiconductor materials in photovoltaic devices. The B3LYP hybrid functional in combination with Pople type 6-31G(d) basis set with a polarization function was used in order to determine the optimized geometries and the electronic properties of the ground state, while transition energies and excited state properties were obtained from DFT with B3LYP/6-31G(d) calculation. The investigation of thiazolic derivative

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21

Alemu, Mekuria Tsegaye, Dereje Fufa Hirpa, Kingsley Onyebuchi Obodo, and Chernet Amente Geffe. "Computational investigation of Sb-doped CsSnBr₃: insights into structural, electronic, optical, and photovoltaic performance analysis." Physica Scripta 100, no. 7 (2025): 075979. https://doi.org/10.1088/1402-4896/ade748.

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Abstract This study explores the impact of antimony (Sb) doping on cesium tin bromide (CsSnBr3), a lead-free perovskite material, for solar cell applications. Density Functional Theory (DFT) is utilized to investigate the structural, electronic, and optical properties of both pristine and Sb-doped CsSnBr3. The DFT analysis reveals that Sb doping enhances material stability, while also improving optical absorption and tuning the electronic bandgap for better visible-light harvesting. In parallel, the Solar Cell Capacitance Simulator in One Dimension (SCAPS-1D) is employed to assess the photovol

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A.K., Sneha, Saji Joseph, Sujith C.P., Thomas Mathew, and Vincent Mathew. "A DFT investigation of Ti-substituted CaZrS3 for tailored photovoltaic properties." Computational Materials Science 245 (October 2024): 113286. http://dx.doi.org/10.1016/j.commatsci.2024.113286.

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23

AĞIRTAŞ, Mehmet Salih, Derya GÜNGÖRDÜ SOLĞUN, Ümit YILDIKO, and Abdullah ÖZKARTAL. "Design of novel substituted phthalocyanines; synthesis and fluorescence, DFT, photovoltaic properties." TURKISH JOURNAL OF CHEMISTRY 44, no. 6 (2020): 1574–86. http://dx.doi.org/10.3906/kim-2007-40.

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24

Jia, J. T., X. H. Yang, and L. W. Wang. "Ultrasonic spray synthesis, photoelectric properties and photovoltaic performances of chalcogenide CaSnS3." Chalcogenide Letters 21, no. 7 (2024): 543–56. http://dx.doi.org/10.15251/cl.2024.217.543.

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Chalcogenide perovskites are promising lead-free, stable absorber materials for solar cells. This work reports the synthesis of orthorhombic phase pure CaSnS3 thin films by facile low temperature sulfurization of solution-processed CaSnO3 oxide precursors. Structural characterization confirms complete anion exchange to produce crystalline CaSnS3 films with vertically aligned rod-like grains. Optical studies show strong visible light absorption with direct bandgap of 1.72 eV, ideal for photovoltaics. Electrical measurements indicate p-type conductivity with hole concentration of 1.2×1017 cm-3 a

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Filippatos, Petros-Panagis, Nikolaos Kelaidis, Maria Vasilopoulou, Dimitris Davazoglou, and Alexander Chroneos. "Effect of halogen doping on the electronic, electrical, and optical properties of anatase TiO₂." AIP Advances 12, no. 11 (2022): 115017. http://dx.doi.org/10.1063/5.0129075.

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Titanium dioxide (TiO2) is one of the most used oxides in renewable energy applications, such as hydrogen production, photovoltaics, and light-emitting diodes. To further improve the efficiency of the devices, doping strategies are used to modify their fundamental properties. Here, we used density functional theory (DFT) simulations to explore the effect of all the halogen dopants on the structural, electronic, and optical properties of TiO2. We investigated both the interstitial and the oxygen substitutional positions, and for the optimized structures, we used hybrid DFT calculations to predi

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26

Mehmood, Shahid, Numan Khan, Zahid Ali, Imad Khan, and Sarah Abdullah Alsalhi. "Photovoltaic properties of halide perovskites for solar cell application with efficiency greater than 18%." RSC Advances 14, no. 42 (2024): 30606–17. http://dx.doi.org/10.1039/d4ra04462b.

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27

Bouzzine, Si Mohamed, Alioui Abdelaaziz, Mohamed Hamidi, Fatimah A. M. Al-Zahrani, Mohie E. M. Zayed та Reda M. El-Shishtawy. "The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation". Materials 16, № 4 (2023): 1611. http://dx.doi.org/10.3390/ma16041611.

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The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D1-D2-π-linker-π-(A)2 architecture has been investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. These methods were used to investigate the geometrical structures, electronic properties, absorption, photovoltaic properties, and chemical reactivity. Furthermore, the calculated results indicate that different architectures can modify the energy levels of HOMO and LUMO and reduc

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MemdouhYounsi, Ahmed, and Abdelaziz Rabehi. "STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF BaSnA3 (A=S or Se); A DFT study." All Sciences Abstracts 1, no. 3 (2023): 11. http://dx.doi.org/10.59287/as-abstracts.932.

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Chalcogenide perovskites play an important role in the solar cell photovoltaic applications. A lot of researches in the present decade studied these materials, such as optical and photo-electric properties. Herein we are applied first principles density functional theory (DFT) to study the structural, electronic and optical properties of BaSnS3 and BaSnSe3 compounds. Gradient generalized approximations GGA-PBE and GGA-WC from the DFT was implemented in CASTEP (Cambridge Serial Total Energy Package) and usedin our calculations. Results indicated that both BaSnS3 and BaSnSe3 crystallize in the o

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S Abbas Manthri and R. RAJ MUHAMED. "Theoretical spectroscopic investigation of 3,5-bis(trifluoromethyl) phenyl isothiocyanate." JOURNAL OF ADVANCED APPLIED SCIENTIFIC RESEARCH 1, no. 2 (2015): 121–29. http://dx.doi.org/10.46947/joaasr12201511.

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In this work, theoretical study by using the DFT method on 3,5-bis(trifluoromethyl) phenyl isothiocyanate is reported. The FTIR and FT-Raman spectra of title compound were noted in the regions 4000–400cm–1; The HOMO, LUMO and Gap energy of these compounds have been calculated and reported in this paper. The theoretical study of such compound has not been reported. Thus, our aim to explain the spectroscopic properties on the basis of the DFT quantum chemical calculations and we are interested to explain the nonlinear optical analysis. The study of structural, vibrational spectroscopic studies a

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Le Bahers, Tangui, Michel Rérat, and Philippe Sautet. "Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT." Journal of Physical Chemistry C 118, no. 12 (2014): 5997–6008. http://dx.doi.org/10.1021/jp409724c.

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Consiglio, Giuseppe, Adam Gorczyński, Guido Spoto, Salvatore Petralia, and Giuseppe Forte. "Optimizing photovoltaic performance of squaraine derivative dyes: a DFT study on different anchoring groups." RSC Advances 14, no. 33 (2024): 24185–95. http://dx.doi.org/10.1039/d4ra05322b.

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Introduction of acene groups improve LHE and photovoltaic properties. Dyes with pentacene showcase a panchromatic effect extending beyond 920 nm. Best results are obtained introducing pentacene with cyanoacrylate or phosphonate as anchoring groups.

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Cortizo-Lacalle, Diego, Calvyn T. Howells, Upendra K. Pandey, et al. "Solution processable diketopyrrolopyrrole (DPP) cored small molecules with BODIPY end groups as novel donors for organic solar cells." Beilstein Journal of Organic Chemistry 10 (November 18, 2014): 2683–95. http://dx.doi.org/10.3762/bjoc.10.283.

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Two novel triads based on a diketopyrrolopyrrole (DPP) central core and two 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) units attached by thiophene rings have been synthesised having high molar extinction coefficients. These triads were characterised and used as donor materials in small molecule, solution processable organic solar cells. Both triads were blended with PC71BM as an acceptor in different ratios by wt % and their photovoltaic properties were studied. For both the triads a modest photovoltaic performance was observed, having an efficiency of 0.65%. Moreover, in order to und

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Dorlus, Taylor A., Juganta K. Roy, and Jerzy Leszczynski. "Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study." Molecules 29, no. 7 (2024): 1580. http://dx.doi.org/10.3390/molecules29071580.

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Clean and renewable energy development is becoming frontier research for future energy resources, as renewable energy offers sustainable and environmentally friendly alternatives to non-renewable sources such as fossil fuels. Among various renewable energy sources, tremendous progress has been made in converting solar energy to electric energy by developing efficient organic photovoltaics. Organic photovoltaic materials comprising conjugated polymers (CP) with narrow optical energy gaps are promising candidates for developing sustainable sources due to their potentially lower manufacturing cos

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Bhamu, K. C., Enamul Haque, C. S. Praveen, et al. "Improving the optical and thermoelectric properties of Cs2InAgCl6 with heavy substitutional doping: a DFT insight." RSC Advances 11, no. 10 (2021): 5521–28. http://dx.doi.org/10.1039/d0ra01840f.

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The next-generation indium-based lead-free halide material Cs<sub>2</sub>InAgCl<sub>6</sub> is promising for photovoltaic applications due to its good air stability and non-toxic behavior while it shows good thermoelectric properties when doped with Pb.

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Sattar, Fazli, Xiaozhuang Zhou, and Zakir Ullah. "High-Efficiency Triple-Junction Polymer Solar Cell: A Theoretical Approach." Molecules 29, no. 22 (2024): 5370. http://dx.doi.org/10.3390/molecules29225370.

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This study presents the theoretical design and evaluation of a triple-junction polymer solar cell architecture, incorporating oligomers of PDCBT, PPDT2FBT, and PDPP3T as donor materials and PC71BM as the electron acceptor. Using density functional theory (DFT) simulations and time-dependent DFT (TD-DFT) methods, the investigation covers essential photovoltaic parameters, including molecular geometries, UV-Vis spectra, and charge transport properties. The device is structured to maximize solar energy absorption across the spectrum, featuring front, middle, and back junctions with band gaps of 1

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Grechenkov, Jurij, Aleksejs Gopejenko, Dmitry Bocharov, et al. "Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications." Energies 16, no. 12 (2023): 4823. http://dx.doi.org/10.3390/en16124823.

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Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab initio methods to study CuGaS2, AgGaS2, and CuGaSe2 chalcopyrites with a focus on their less studied solid solutions. We use density functional theory (DFT) to study the effects that atomic configurations have on the properties of a solid solution and we calculate the optical absorption spectra using a many-body perturbation theory. Our theoretical simulations predict that exc

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Saidi, S., S. Zriouel, L. B. Drissi, and M. Maaroufi. "A DFT study of electro-optical properties of kesterite Ag2CdSnX4 for photovoltaic applications." Physica E: Low-dimensional Systems and Nanostructures 103 (September 2018): 171–79. http://dx.doi.org/10.1016/j.physe.2018.05.036.

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Soni, Y., R. Agrawal, V. Yadav, et al. "Electronic and optical properties of novel double perovskite compound Cs2RbInI6." Journal of Ovonic Research 19, no. 5 (2023): 579–85. http://dx.doi.org/10.15251/jor.2023.195.579.

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Novel energy materials grab the attention of researchers because of the huge demand for green energy sources. We have attempted to investigate the physical properties of such material which will be suitable for photovoltaic applications. Double perovskites of A2BB’X6 framework have been conspicuous materials by the virtue of their magnificent electronic and optical properties. We have computed the physical properties of Cs2RbInI6 double perovskite compound using the first principles method along with density functional theory (DFT). Complete computational analysis has been done within wien2k s

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39

Shafiq, Iqra, Gang Wu, Mashal Khan, Muhammad Usman Khan, Saad M. Alshehri, and Ke Chen. "Exploration of promising photovoltaic properties of bisisoindigo-based heterocyclic chromophores for organic solar cells: A DFT/TD-DFT study." Journal of Saudi Chemical Society 28, no. 4 (2024): 101878. http://dx.doi.org/10.1016/j.jscs.2024.101878.

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Kumari, Sunita, and Jitendra Kumar Bairwa. "Exploring Halide Double Perovskites for Enhanced Efficiency in Photovoltaic Application." Radius: Journal of Science and Technology 1, no. 1 (2024): 241002. https://doi.org/10.5281/zenodo.14990283.

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The investigation of halide double perovskites has gained significant attention in recent years due to their promising potential in photovoltaic applications. These materials, characterized by their unique structural, electronic, and optical properties, offer an alternative to traditional lead-based perovskites, addressing environmental and stability concerns. This study focuses on the structural, electronic, and optical properties of halide double perovskites, exploring their suitability for use in solar cells. By employing computational methods such as density functional theory (DFT), we ana

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Etabti, Hanane, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, and Mohammed Mcharfi. "Effects of the terminal donor unit on the photovoltaic parameters of benzocarbazole-based dyes for DSSCs: DFT/TD-DFT investigations." E3S Web of Conferences 336 (2022): 00031. http://dx.doi.org/10.1051/e3sconf/202233600031.

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In this paper, a computational study on five organic p-conjugated molecules based benzocarbazole (BC) is reported. These new dyes were characterize theoretically by density functional theory (DFT) and time-dependent (TD-DFT) approaches. Different electron side groups were introduced as a terminal donor to investigate their effects on the electronic structure; the HOMO, LUMO, free energy of electron injection (∆Ginject), free energy regeneration (∆Greg), open circuit voltage (Voc), the gap energy and UV–visible absorption spectra analysis of these dyes have been reported and discussed. The calc

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Laassouli, Abdelmounaim, Lhouceine Moulaoui, Abdelhafid Najim, et al. "Electronic and Optical Properties of Cl-doped CH₃NH₃SnI₃ Perovskite: A DFT Study." E3S Web of Conferences 601 (2025): 00013. https://doi.org/10.1051/e3sconf/202560100013.

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Organic-inorganic hybrid perovskites have emerged as promising materials for photovoltaic applications. This study investigates the impact of chlorine (Cl) doping on the electronic and optical properties of the perovskite CH3NH3SnI3 (MA-SnI3) using density functional theory (DFT) calculations. We explore Cl doping concentrations of 8.33%, 16.66%, and 25%, analyzing the resulting changes in bandgap, density of states, and absorption coefficient. DFT calculations reveal a significant reduction in the bandgap with increasing Cl concentration, shifting from 1.055 eV for the methylammonium tin iodi

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Piotrowski, Piotr, Wojciech Mech, Kamila Zarębska, et al. "Mono- and Di-Pyrene [60]Fullerene and [70]Fullerene Derivatives as Potential Components for Photovoltaic Devices." Molecules 26, no. 6 (2021): 1561. http://dx.doi.org/10.3390/molecules26061561.

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In the present work, we report the successful synthesis and characterization of six (two new) fullerene mono- and di-pyrene derivatives based on C60 and C70 fullerenes. The synthesized compounds were characterized by spectral methods (ESI-MS, 1H-NMR, 13C-NMR, UV-Vis, FT-IR, photoluminescence and photocurrent spectroscopy). The energy of HOMO and LUMO levels and the band gaps were determined from cyclic voltammetry and compared with the theoretical values calculated according to the DFT/B3LYP/6-31G(d) and DFT/PBE/6-311G(d,p) approach for fully optimized molecular structures at the DFT/B3LYP/6-3

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Irfan, Ahmad. "Exploration of donor effect on electron injection and photovoltaic properties of chalcone derivatives." Materials Science-Poland 36, no. 2 (2018): 276–82. http://dx.doi.org/10.1515/msp-2018-0030.

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Abstract Various photovoltaic parameters, i.e., electron injection (ΔGinject.), electronic coupling constants (|VRP|), light harvesting efficiencies (LHE), band alignment and electronic properties of five chalcone derivatives were studied by density functional theory (DFT) and time domain. The light was also shed on the effect of different electron donating groups and their strength intensity on the electronic and charge transfer properties. The balanced hole and electron reorganization energies for Comp 4 showed that it might have better ambipolar charge transfer in nature. The strong electro

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Ltayef, Mariem, Maha M. Almoneef, Walid Taouali, Mohamed Mbarek, and Kamel Alimi. "Conception and Theoretical Study of a New Copolymer Based on MEH-PPV and P3HT: Enhancement of the Optoelectronic Properties for Organic Photovoltaic Cells." Polymers 14, no. 3 (2022): 513. http://dx.doi.org/10.3390/polym14030513.

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A new copolymer has been studied, which is formed by Poly(2-methoxy-5-(2-ethyl-hexyloxy)-1,4-phenylene-vinylene) (MEH-PPV) and poly(3-hexylthiophene) (P3HT). The choice of these π-conjugated polymers was based on their semiconductor characters and their great applicability in electronic organic devices. The structure and vibrational and optoelectronic properties were simulated by calculations based on DFT, TD-DFT, and ZINDO. This material shows original and unique properties compared to the basic homopolymers. Thus, the obtained results reveal that this copolymer can be mixed with the (6,6)-ph

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Ghorannevis, Zohreh, Mehran Jamalpourkolour, Arash Boochani, Arash Yari, Nosratali Vahabzadeh, and Parnia Goudarzi. "AlZnO magnetron sputtered thin film for photovoltaic application." Energy Storage and Conversion 2, no. 2 (2024): 1151. http://dx.doi.org/10.59400/esc.v2i2.1151.

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Aluminum zinc oxide (AZO) is a nontoxic and a low-cost material that finds application as a transparent conducting electrode in photovoltaic devices. In this study the (direct current) DC magnetron sputtering of AZO films is carried out at different deposition times of 5, 10, 15, 20 and 25 min’s at room temperature and it’s structural, optical, electrical and morphological properties are studied for its use as a front contact for thin film solar cell application. The structural study suggests that the preferred orientation of grains along (002) plane having hexagonal structure and the optical

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Fares A. Yasseen and Faeq A. Al-Temimei. "Electronic structures and photovoltaic properties of a novel phthalocyanine and titanium dioxide phthalocyanine for dye sensitized-solar cells." GSC Advanced Research and Reviews 6, no. 3 (2021): 107–15. http://dx.doi.org/10.30574/gscarr.2021.6.3.0046.

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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

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Eno, Ededet A., Hitler Louis, Tomsmith O. Unimuke, et al. "Photovoltaic properties of novel reactive azobenzoquinolines: experimental and theoretical investigations." Physical Sciences Reviews, June 2, 2022. http://dx.doi.org/10.1515/psr-2021-0191.

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Abstract In this work, synthesis, characterization, DFT, TD-DFT study of some novel reactive azobenzoquinoline dye structures to elucidate their photovoltaic properties. The azobenzoquinoline compounds were experimentally synthesized through a series of reaction routes starting from acenaphthene to obtained aminododecylnaphthalimide and finally coupled with diazonium salts to get the desired azobenzoquinoline. Azo dye synthesized differ in the number of alkyl chains designated as (AR1, AR2, AR3, and AR4) which were experimentally analyzed using FT-IR and NMR spectroscopic methods. The synthesi

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Isaac, Onoka, Surendra Babu Numbury, and J. Makangara. John. "THEORETICAL STUDIES OF ELECTRONIC AND OPTICAL PROPERTIES FOR SOME NEW AZO DISPERSE DYES FOR DYE-SENSITIZED SOLAR CELLS BY USING TD AND TD DFT METHOD." May 1, 2018. https://doi.org/10.5281/zenodo.1293335.

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The ground states geometries, absorption wavelengths, oscillation strengths of new azo disperse dyes such as 3-aminopyrazoleazo -4-thiol-2,3,5-thiadiazole (D1),3-amino-4-methylpyrazoleazo-4-thiol-2,3, 5-thiadiazol (D2),2, 4-dihydroxybenzeneazo-4-thiol 1-2, 3,5-thiadiazole (D3),4-amino-3-benzonitrileazo-4-thiol-2,3,5-thiadiazole (D4), 2-hydroxylnaphtholazo-4-thiol-2,3,5-thiadiazole (D5) and 2-amino-5-ethylcarbazoleazo-4-thiol-2,3,5-Thiadiazole (D6) have been optimized by using density functional theory (DFT) at B3LYP level of theory with 6-31G(d) basis set. The excitation energies have been com

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TURHAN, Zeynep, Erhan ÖZTÜRK, and Necdet KARAKOYUN. "QUANTUM CHEMICAL STUDIES OF SENSITIZERS DESIGNED FOR DYE-SENSITIVE SOLAR CELLS." Caucasian Journal of Science, December 29, 2023. http://dx.doi.org/10.48138/cjo.1404252.

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In this study, two different organic dyes with a D-π1-R-π2-A structure were designed from the reference dye E0 with a D-π1-π2-A structure (E3-E4). By adding 2,3-dicyanopyrirazinophenanthrene between the π-bridges on the reference dye E0 and changing the π-bridge, dyes designed to examine the photovoltaic features for use in dye-sensitized solar cell (DSSC) devices were obtained. Various properties of the designed dyes, such as their geometrical structures, absorption spectra, nonlinear optical properties (NLOs), energy levels, boundary molecular orbitals, and some photovoltaic and chemical rea

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