Relevant bibliographies by topics / DFT; Photovoltaic properties

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers
  5. Reports

Academic literature on the topic 'DFT; Photovoltaic properties'

Author: Grafiati
Published: 4 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "DFT; Photovoltaic properties"

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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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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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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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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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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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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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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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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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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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Dissertations / Theses on the topic "DFT; Photovoltaic properties"

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Deng, Zeyu. "Rational design of novel halide perovskites combining computations and experiments." Thesis, University of Cambridge, 2019. https://www.repository.cam.ac.uk/handle/1810/287932.

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The perovskite family of materials is extremely large and provides a template for designing materials for different purposes. Among them, hybrid organic-inorganic perovskites (HOIPs) are very interesting and have been recently identified as possible next generation light harvesting materials because they combine low manufacturing cost and relatively high power conversion efficiencies (PCEs). In addition, some other applications like light emitting devices are also highly studied. This thesis starts with an introduction to the solar cell technologies that could use HOIPs. In Chapter 2, previous
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Book chapters on the topic "DFT; Photovoltaic properties"

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Mohamed, El Bouanounou, Assila Abdelmajid, Said Laasri, et al. "Study of the Electronic, Optical, and Photovoltaic Properties of Lead-Free Double Perovskite Cs₂AgBiCl₆ Through DFT Calculations." In Springer Proceedings in Physics. Springer Nature Singapore, 2025. https://doi.org/10.1007/978-981-96-6378-1_15.

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Bochaoui, Hamza, and Mohamed El Bouabdellati. "A DFT Study of Structural, Electronic, and Optical Properties of Cubic and Monoclinic KGeCl3 Perovskite Material for Photovoltaic Applications." In Lecture Notes in Electrical Engineering. Springer Nature Singapore, 2025. https://doi.org/10.1007/978-981-97-9975-6_37.

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Mazher, Javed, Asefa A. Desta, and Shabina Khan. "PAn-Graphene-Nanoribbon Composite Materials for Organic Photovoltaics: A DFT Study of Their Electronic and Charge Transport Properties." In Solar Cell Nanotechnology. John Wiley & Sons, Inc., 2013. http://dx.doi.org/10.1002/9781118845721.ch14.

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Surendra Babu, Numbury. "Applications of Current Density Functional Theory (DFT) Methods in Polymer Solar Cells." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.100136.

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DFT and time-dependant DFT (TD-DFT) quantum chemical calculations have become helpful for qualitative and quantitative analyses of materials at the molecular level. In this paper, we will attempt to outline successes and opportunities associated with the use of DFT and TD-DFT in OSC research. Density functional theory (DFT) has evolved as a QM method that is both rigorous and efficient enough to be employed in photovoltaic solar cell challenges in the last ten years. DFT is a prominent method for precisely and efficiently calculating molecular systems’ electrical and optical characteristics at
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Zaier, Rania, and Sahbi Ayachi. "Designing Well-Organized Donor-Bridge-Acceptor Conjugated Systems Based on Cyclopentadithiophene as Donors in Bulk Heterojunction Organic Solar Cells: DFT-Based Modeling and Calculations." In Solar Cells - Theory, Materials and Recent Advances. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.94874.

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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 interes
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Elegbeleye, Ife, Edwin Mapasha, Eric Maluta, and Regina Maphanga. "Perspective Chapter: An Overview of Titanium Dioxide, Uses, Applications and DFT Study of the Optoelectronic Properties of TiO2 Brookite Clusters." In Titanium Dioxide - Uses, Applications, and Advances [Working Title]. IntechOpen, 2025. https://doi.org/10.5772/intechopen.1007568.

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Titanium dioxide (TiO2) also known as titania belongs to the class of transitions metal oxides. Titanium dioxide has become a metal oxide of fascinating significance in the research sphere due to its numerous environmental and industrial applications. This chapter presents an overview of the physical, crystal, structural and semiconductor properties of TiO2 while delving into direct and indirect band gaps, fermi levels in semiconductors, density of states and carrier concentration. The environmental, pharmaceutical, deodorization, photovoltaic and water purification applications of TiO2 were a
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Devikala, Sundaramurthy, and Johnson Maryleedarani Abisharani. "Addition of Organic Compounds in Gelatin-biopolymer Gel Electrolyte for Enhanced Dye-sensitized Solar Cells." In Advances in Solar Photovoltaic Energy Systems. IntechOpen, 2024. http://dx.doi.org/10.5772/intechopen.1003045.

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This chapter introduced a new series of organic compound additives like thiophene 2,5-dicarboxylic acid (TDA), sulfanilamide (SAA), 2,6-diamino pyridine (DAP), dibenzo-18-crown-6 (DBC) and 2,6-pyridine dicarboxylic acid (PDA) with gelatin/KI/I2 consist gel polymer electrolytes for dye-sensitized solar cells (DSSCs) application. Nowadays, it is focusing on biopolymers for preparing gel electrolytes for DSSCs application which is a conventional renewable energy source. Biopolymers are abundant in nature, and they are non-toxic, thermally stable, environmentally friendly, low-cost, and have good
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Akhoon, S. A., S. Rubab, and M. A. Shah. "A Review of Various Nanostructures to Enhance the Efficiency of Solar-Photon-Conversions." In Renewable and Alternative Energy. IGI Global, 2017. http://dx.doi.org/10.4018/978-1-5225-1671-2.ch007.

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The problem of dwindling energy can be attributed to the rapidly increasing worldwide energy demand, leading to an urgent need for alternative energy-harvesting technologies to sustain the economic growth by maintaining our appetite for energy. Among them, solar-energy-harvesting is most promising, and the huge demand for clean, cost-effective, and cost-efficient energy can be met by solar energy. The large-scale solar energy utilization has not become practical because of the high cost and inadequate efficiencies of the current solar-energy-conversions. Nanotechnology offers tools to develop
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Akhoon, S. A., S. Rubab, and M. A. Shah. "A Review of Various Nanostructures to Enhance the Efficiency of Solar-Photon-Conversions." In Advances in Environmental Engineering and Green Technologies. IGI Global, 2015. http://dx.doi.org/10.4018/978-1-4666-6304-6.ch010.

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The problem of dwindling energy can be attributed to the rapidly increasing worldwide energy demand, leading to an urgent need for alternative energy-harvesting technologies to sustain the economic growth by maintaining our appetite for energy. Among them, solar-energy-harvesting is most promising, and the huge demand for clean, cost-effective, and cost-efficient energy can be met by solar energy. The large-scale solar energy utilization has not become practical because of the high cost and inadequate efficiencies of the current solar-energy-conversions. Nanotechnology offers tools to develop
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Conference papers on the topic "DFT; Photovoltaic properties"

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Salim, Muath Bani, and Reza Nekovei. "Electronic Properties and Molar Excitation Coefficient for Organic Solar Cells Materials by using TD-DFT Method." In 2019 IEEE 46th Photovoltaic Specialists Conference (PVSC). IEEE, 2019. http://dx.doi.org/10.1109/pvsc40753.2019.8980795.

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Dhole, Samyak, Rajan Singh, and Roy Paily. "The effects of backbone fluorination on photovoltaic properties of polymers of thiophene, selenophene and tellurophene and their hexyl derivatives: A DFT study." In 2017 Devices for Integrated Circuit (DevIC). IEEE, 2017. http://dx.doi.org/10.1109/devic.2017.8074001.

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Reports on the topic "DFT; Photovoltaic properties"

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Dereviankin, Vitalii. Development of a Liquid Contacting Method for Investigating Photovoltaic Properties of PbS Quantum Dot Solids. Portland State University Library, 2000. http://dx.doi.org/10.15760/etd.6124.

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Journal articles
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