Article
Chemistry, Applied
David Moe Almenningen, Henrik Erring Hansen, Martin Furru Vold, Audun Formo Buene, Vishwesh Venkatraman, Svein Sunde, Bard Helge Hoff, Odd Reidar Gautun
Summary: In this study, the effect of pi-spacers on dye performance in DSSCs was investigated by synthesizing five novel phenothiazine dyes with varying numbers of thiophenes in the pi-spacer. The light absorption properties of the dye were significantly improved when the number of thiophenes was two or more. However, incorporating larger oligothiophenes proved to be detrimental to DSSC performance, with the reference dye without a pi-spacer demonstrating the best overall performance.
Article
Chemistry, Multidisciplinary
Abrar U. Hassan, Sajjad H. Sumrra, Ghulam Mustafa, Ayesha Mohyuddin, Muhammad Imran, Rana F. Mehmood, Abrar Mohyuddin
Summary: The design of DTB-based organic dyes (TCIT1-TCIT6) for DSSC application was systematically conducted by D-pi-D-pi-A structure. XC and LC functionals were used to represent these dyes in DFT and TD-DFT techniques. TD-CAM-B3LYP approach matched well with the DTB dye. The dyes showed narrow energy gaps, high LHE values, and short excited-state lifetime, indicating their suitability for DSSC application.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
S. Aadheeswari, P. M. Anbarasan, A. Arunkumar, Mohd Shkir
Summary: In this study, newly designed metal-free D-pi-A molecules (C1D1-C1D4) were investigated for their application in dye-sensitized solar cells (DSSCs). The effect of tuning the donor part on the performance of the DSSCs was examined using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The computational results showed that the C1D4 molecule exhibited favorable properties such as a smaller energy gap, longer wavelength, high dipole moment, and open-circuit photovoltage. These findings suggest that the calculated C1D1-C1D4 molecules are promising candidates for improving the performance of DSSCs.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
(2023)
Article
Chemistry, Physical
Kubra Sarikavak, Gulbin Kurtay, Fatma Sevin, Mustafa Gullu
Summary: The structural and photophysical properties of carbazole-based donor-pi-acceptor type dyes with divergent pi-spacers were investigated using density functional theory and time-dependent density functional theory methods. Various parameters such as bandgap energy, ionization potential, hardness, and light-harvesting efficiency were determined, providing insights into the properties of the dyes.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Assia Bourouina, Maammar Rekis
Summary: Theoretical calculations and comparative studies show that the D-D'-pi-A organic dye with two donors has great potential in solar cells.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Physical
P. M. Anbarasan, A. Arunkumar, Mohd Shkir
Summary: The study investigated the performance of six newly planned organic spacer dyes for dye-sensitised solar cell (DSSC) application, with benzo[c][1,2,5]oxadiazole (CBS2) and [1,2,5]oxadiazolo[3,4-c]pyridine (CBS5) spacers identified as the best candidates due to their smaller energy gap (E-g) and red-shifted absorption wavelengths.
MOLECULAR SIMULATION
(2022)
Article
Chemistry, Physical
Laila M. Nhari, Reda M. El-Shishtawy, Si Mohamed Bouzzine, Mohamed Hamidi, Abdullah M. Asiri
Summary: Three newly designed phenothiazine-based dyes were synthesized and their absorption and fluorescence properties were studied in different solvents. The dyes exhibited intense visible absorption and well-matched energy levels with reported sensitizers, making them potential candidates for use in photovoltaic devices.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Si Mohamed Bouzzine, Alioui Abdelaaziz, Mohamed Hamidi, Fatimah A. M. Al-Zahrani, Mohie E. M. Zayed, Reda M. El-Shishtawy
Summary: The efficiency of newly designed dye-sensitized solar cells (DSSCs) was investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. The results show that different architectures can modify energy levels, reduce the energy gap, and induce a redshift in absorption. The study calculated the structural geometries, electronic and optical properties of the designed dyes.
Article
Chemistry, Multidisciplinary
Anbarasan Ponnusamy Munusamy, Arunkumar Ammasi, Mohd Shkir
Summary: This study investigates the application of newly designed organic dyes in dye-sensitized solar cells. Through computational simulations, the optical absorption characteristics and response to electron injection and dye regeneration were analyzed, showing promising performance of these dyes in DSSCs.
STRUCTURAL CHEMISTRY
(2022)
Article
Energy & Fuels
Louis-Charl Cloete Coetzee, Adedapo Sunday Adeyinka, Nomampondo Magwa
Summary: In this study, a series of novel metal-free 1,3,4-oxadiazole compounds were evaluated for their potential application as metal-free organic dyes in dye-sensitized solar cells. Density functional theory and time-dependent density functional theory calculations were used to analyze the photovoltaic properties of these compounds and compare their efficiency based on various parameters.
Article
Chemistry, Physical
R. Govindarasu, M. K. Subramanian, T. Ahamad, M. A. Majeed Khan
Summary: In this study, six new metal-free organic molecules were designed for dye sensitised solar cells and investigated for their optical absorption properties and photovoltaic parameters. The CAM-B3LYP functional was found to be a good match for the PT dye. The molecules containing benzo[c][1,2,5]thiadizole (S4) and benzo[c][1,2,5]oxadizole (S5) were identified as the most suitable spacers for D to A due to their longer absorption peaks and red-shifted optical absorption.
MOLECULAR SIMULATION
(2021)
Article
Chemistry, Multidisciplinary
Omar Britel, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi
Summary: Novel organic dyes were designed to improve the efficiency of dye-sensitized solar cells by adding different pi-spacer groups to the reference dye. Theoretical investigations showed that the designed dyes exhibited improved photovoltaic performance and light-harvesting ability, making them suitable as sensitizers for enhancing DSSC devices.
RESEARCH ON CHEMICAL INTERMEDIATES
(2022)
Article
Chemistry, Organic
Jincheng An, Xichuan Yang, Zhifeng Tian, Bin Cai, Li Zhang, Ze Yu, Xiuna Wang, Anders Hagfeldt, Licheng Sun
Summary: The introduction of a fused-ring on the donor unit of AJ303 led to an appropriate energy level, less recombination, and longer electron lifetime, resulting in a higher power conversion efficiency compared to AJ301 and [Cu(tmby)(2)](2+/+)-based electrolyte.
Article
Chemistry, Applied
Hyung Jin Noh, Jung-Min Ji, Sang Pil Hwang, Chul Hoon Kim, Hwan Kyu Kim
Summary: Two new D-pi-A structured dyes (SGT-160 and SGT-161) were designed and synthesized to modulate LUMO energy levels and investigate photophysical, electrochemical properties, and cell performances. The insertion of an additional ethynyl moiety significantly enhanced light-harvesting capability, while pi-extension in the acceptor part stabilized LUMO energy levels. DSSCs based on SGT-160 exhibited high power conversion efficiencies of 10.28%, while DSSCs based on SGT-161 and SGT-130 showed moderate efficiencies of 8.05% and 10.06%, respectively.
Article
Chemistry, Physical
Zhen Wei, Minjie Li, Wencong Lu
Summary: Metal-free organic dyes show increasing research value in DSSCs, and this study investigates the optoelectronic properties of six different dyes, finding that some exhibit better performance, indicating that they could be promising sensitizer candidates for efficient DSSCs.
ACTA PHYSICO-CHIMICA SINICA
(2021)
Article
Chemistry, Multidisciplinary
Ahmed A. Hasanein, Yasser R. Elmarassi, Ahmed M. Ramadan
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
(2014)
Article
Chemistry, Medicinal
Eman Nabil, Ahmed A. Hasanein, Rua B. Alnoman, Mohamed Zakaria
Summary: The study investigates cosensitization of the semiconducting electrode in dye-sensitized solar cells, focusing on the interaction between BP-2 and SQ02 and the limited unidirectional intermolecular charge transfer observed. The results suggest the potential for molecular engineering to optimize the functionality of cosensitization.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Biochemistry & Molecular Biology
Rua B. Alnoman, Eman Nabil, Shazia Parveen, Mohamed Hagar, Mohamed Zakaria, Ahmed A. Hasanein
Summary: This study introduces a novel synthesis method for five UV-selective absorbers and evaluates their potential application in transparent DSCs through computational and experimental analysis. The results demonstrate the advantages of using these dyes to improve the overall power conversion efficiency of DSCs.
Article
Chemistry, Multidisciplinary
Rua B. Alnoman, Eman Nabil, Shazia Parveen, Mohamed Hagar, Mohamed Zakaria
Summary: This study reports the synthesis of novel UV-selective absorbers based on the diimide scaffold and their performance in greenhouse-integrated dye-sensitized solar cells (DSCs). Computational and experimental analyses show the superior properties of the synthesized dyes, including maximum charge transfer, lower thermodynamic barrier, and strong electronic coupling with TiO2 nanoparticles. The chemical compatibility between different dyes for cosensitization is also investigated.