Muhammad Usman Khan, Abida Anwar, Abrar Ul Hassan, Saad M. Alshehri, Amir Sohail
{"title":"使用新型高效敏化剂吲哚并[3, 2-b]咔唑复合物的染料敏化太阳能电池光伏参数的 DFT 模拟","authors":"Muhammad Usman Khan, Abida Anwar, Abrar Ul Hassan, Saad M. Alshehri, Amir Sohail","doi":"10.1002/ese3.1834","DOIUrl":null,"url":null,"abstract":"<p>Developing economical and high-performing sensitizers is crucial in advancing dye-sensitized solar cells (DSSCs) and optoelectronics. This research paper explores the potential of novel red light-absorbing organic dyes based on Indolo[3,2-b]carbazole (ICZ) as the donor applied in co-sensitizer-free DSSCs for breakthroughs in photovoltaic (PV) applications. DFT and TD-DFT based computational methods were employed to calculate the conduction band levels, electron injection capabilities, and power conversion efficiency (PCE) of metal-free organic dyes (ICZ1–ICZ9) having D-A-π-A architecture. Comprehensive analyses included NBO, DOS, FMO, ICT, MEP, binding energy, and TDM analysis. Quantum chemical calculations of the structural, photochemical, and electrochemical properties, as well as the key parameters, reveals that all the designed dyes could be an excellent candidate for high-efficiency DSSCs due the small energy gap (2.130–1.947 eV), longer wavelength absorption (759.47–520.63 nm), longer lifetimes (15.65–6.67 ns), a lower Δ<i>G</i><sub>reg</sub> (0.29–0.14 eV), a significant dipole moment changes (31.489–16.195D), LHE (0.95-0.46), the large <i>q</i><sup>CT</sup> (0.962–0.689), small <i>D</i><sup>CT</sup> (7.657, 4.897 Å), and <i>V</i><sub>OC</sub> (1.13–0.86 eV). This quantum simulation showed that, when compared to reference D8, the photovoltaic dyes ICZ8, ICZ2, and ICZ7 are recognized as being eye-catching. Furthermore, dye@(TiO<sub>2</sub>)<sub>9</sub> cluster model results demonstrate promising prospects for enhancing the photovoltaic (PV) performance of ICZ1–ICZ9 dyes by electron injection and conduction band (CB) engineering. This study will help the experimentalists for developing ICZ-based PVs as more efficient and sustainable energy solutions.</p>","PeriodicalId":11673,"journal":{"name":"Energy Science & Engineering","volume":"12 9","pages":"3681-3703"},"PeriodicalIF":3.5000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/ese3.1834","citationCount":"0","resultStr":"{\"title\":\"DFT simulations of photovoltaic parameters of dye-sensitized solar cells with new efficient sensitizer of indolo[3, 2-b]carbazole complexes\",\"authors\":\"Muhammad Usman Khan, Abida Anwar, Abrar Ul Hassan, Saad M. Alshehri, Amir Sohail\",\"doi\":\"10.1002/ese3.1834\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Developing economical and high-performing sensitizers is crucial in advancing dye-sensitized solar cells (DSSCs) and optoelectronics. This research paper explores the potential of novel red light-absorbing organic dyes based on Indolo[3,2-b]carbazole (ICZ) as the donor applied in co-sensitizer-free DSSCs for breakthroughs in photovoltaic (PV) applications. DFT and TD-DFT based computational methods were employed to calculate the conduction band levels, electron injection capabilities, and power conversion efficiency (PCE) of metal-free organic dyes (ICZ1–ICZ9) having D-A-π-A architecture. Comprehensive analyses included NBO, DOS, FMO, ICT, MEP, binding energy, and TDM analysis. Quantum chemical calculations of the structural, photochemical, and electrochemical properties, as well as the key parameters, reveals that all the designed dyes could be an excellent candidate for high-efficiency DSSCs due the small energy gap (2.130–1.947 eV), longer wavelength absorption (759.47–520.63 nm), longer lifetimes (15.65–6.67 ns), a lower Δ<i>G</i><sub>reg</sub> (0.29–0.14 eV), a significant dipole moment changes (31.489–16.195D), LHE (0.95-0.46), the large <i>q</i><sup>CT</sup> (0.962–0.689), small <i>D</i><sup>CT</sup> (7.657, 4.897 Å), and <i>V</i><sub>OC</sub> (1.13–0.86 eV). This quantum simulation showed that, when compared to reference D8, the photovoltaic dyes ICZ8, ICZ2, and ICZ7 are recognized as being eye-catching. Furthermore, dye@(TiO<sub>2</sub>)<sub>9</sub> cluster model results demonstrate promising prospects for enhancing the photovoltaic (PV) performance of ICZ1–ICZ9 dyes by electron injection and conduction band (CB) engineering. 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DFT simulations of photovoltaic parameters of dye-sensitized solar cells with new efficient sensitizer of indolo[3, 2-b]carbazole complexes
Developing economical and high-performing sensitizers is crucial in advancing dye-sensitized solar cells (DSSCs) and optoelectronics. This research paper explores the potential of novel red light-absorbing organic dyes based on Indolo[3,2-b]carbazole (ICZ) as the donor applied in co-sensitizer-free DSSCs for breakthroughs in photovoltaic (PV) applications. DFT and TD-DFT based computational methods were employed to calculate the conduction band levels, electron injection capabilities, and power conversion efficiency (PCE) of metal-free organic dyes (ICZ1–ICZ9) having D-A-π-A architecture. Comprehensive analyses included NBO, DOS, FMO, ICT, MEP, binding energy, and TDM analysis. Quantum chemical calculations of the structural, photochemical, and electrochemical properties, as well as the key parameters, reveals that all the designed dyes could be an excellent candidate for high-efficiency DSSCs due the small energy gap (2.130–1.947 eV), longer wavelength absorption (759.47–520.63 nm), longer lifetimes (15.65–6.67 ns), a lower ΔGreg (0.29–0.14 eV), a significant dipole moment changes (31.489–16.195D), LHE (0.95-0.46), the large qCT (0.962–0.689), small DCT (7.657, 4.897 Å), and VOC (1.13–0.86 eV). This quantum simulation showed that, when compared to reference D8, the photovoltaic dyes ICZ8, ICZ2, and ICZ7 are recognized as being eye-catching. Furthermore, dye@(TiO2)9 cluster model results demonstrate promising prospects for enhancing the photovoltaic (PV) performance of ICZ1–ICZ9 dyes by electron injection and conduction band (CB) engineering. This study will help the experimentalists for developing ICZ-based PVs as more efficient and sustainable energy solutions.
期刊介绍:
Energy Science & Engineering is a peer reviewed, open access journal dedicated to fundamental and applied research on energy and supply and use. Published as a co-operative venture of Wiley and SCI (Society of Chemical Industry), the journal offers authors a fast route to publication and the ability to share their research with the widest possible audience of scientists, professionals and other interested people across the globe. Securing an affordable and low carbon energy supply is a critical challenge of the 21st century and the solutions will require collaboration between scientists and engineers worldwide. This new journal aims to facilitate collaboration and spark innovation in energy research and development. Due to the importance of this topic to society and economic development the journal will give priority to quality research papers that are accessible to a broad readership and discuss sustainable, state-of-the art approaches to shaping the future of energy. This multidisciplinary journal will appeal to all researchers and professionals working in any area of energy in academia, industry or government, including scientists, engineers, consultants, policy-makers, government officials, economists and corporate organisations.