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
Omar Britel, Asmae Fitri, Adil Touimi Benjelloun, Ahmed Slimi, Mohammed Benzakour, Mohammed Mcharfi
Summary: A series of organic dyes derived from M-1 were investigated to study their efficiency in DSSCs. The results showed that introducing new internal acceptor groups can significantly improve the power conversion efficiency, making them promising candidates for DSSC applications.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Physical
Zhanghao Ren, Yunjian Cao, Changjiao Shang, Chaofan Sun
Summary: In the synthesis experiment, it was found that dyes 10 and 11 have excellent red-shift values in the absorption spectrum. Based on this, four novel dyes (A, B, C, D) were designed as the photoactive layers of DSSCs. Among them, dye B exhibits the narrowest energy gap and the most significant red shift in absorption peak.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Louis-Charl Cloete Coetzee, Adedapo Sunday Adeyinka, Nomampondo Magwa
Summary: A series of novel metal-free 1,2,4-triazole compounds were studied using DFT and TD-DFT calculations to evaluate their photovoltaic properties as potential metal-free organic dyes for use in DSSCs. Among the compounds tested, A2 exhibited the highest IPCE value, followed by A6 and A1. This technique is limited to the assessment of compounds for metal-free organic dyes only.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Engineering, Electrical & Electronic
Lala Adetia Marlina, Winarto Haryadi, Harno Dwi Pranowo
Summary: The effects of auxiliary acceptors on sensitizers were investigated, and the most feasible dye candidate for efficient DSSC applications, Dye 9, was identified, based on the comparison between computational simulations and experimental results of absorption spectra and photoelectric conversion efficiency.
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2022)
Article
Engineering, Electrical & Electronic
K. Periyasamy, P. Sakthivel, I. Ragavan, P. M. Anbarasan, A. Arunkumar, Mohd Shkir, C. Vidya, V. Balasubramani, Vasudeva Reddy Minnan Reddy, Woo Kyoung Kim
Summary: Significant progress has been made in the development of organic compounds through the modification of carbazole-based dye molecules. The synthesis, photophysical properties, and electrochemical characterization of three carbazole-based compounds were reported. The results of calculation and analysis showed good agreement with experimental data, and the compounds exhibited fluorescence properties and efficient photovoltaic performance.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Mohamed Yahya
Summary: The influence of the electron donor group strength on the Z and E isomerization properties of hemithiondigo molecules was investigated, with Z isomer of molecule 3a showing higher chemical reactivity, reaction rate, and nonlinear optical response, indicating its potential as an HTI switch.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Islam M. Abdellah, Mohamed R. Eletmany, Ahmed El-Shafei
Summary: This study proposed nine novel organic molecules as potential photosensitizers for dye-sensitized solar cells (DSSCs). The influence of electron acceptor moieties on the physical and photovoltaic properties of the photosensitizers was analyzed. The results showed that two of the photosensitizers exhibited enhanced electron injection and reduced recombination, leading to improved overall photovoltaic performance.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Biochemistry & Molecular Biology
Sliman Ennehary, Hamid Toufik, Malak Lazrak, Si Mohamed Bouzzine, Fatima Lamchouri
Summary: This article studied a series of dye-sensitized solar cells (DSSCs) with a Donor-pi-Acceptor structure, involving carbazole as donors and cyanoacrylic acid as acceptors. By introducing different pi-spacer units, the effects on the structural and optoelectronic properties of the compounds were investigated.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Physical
Driss Fadili, Zakaria Mohyi Eddine Fahim, Si Mohamed Bouzzine, Ouafa Tahiri Alaoui, Mohamed Hamidi
Summary: The theoretical study on a series of D-pi-A'-pi-A oligothiophene dyes mono-functionalized with a phosphonic acid revealed that the change of auxiliary acceptor units significantly affected the absorption wavelength. Dyes containing Benzimidazole, Benzosiladiazole, Benzoselenodiazole, and Benzotellurodiazole moieties showed better optical properties compared to other dyes.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Mohamed R. Elmorsy, Ehab Abdel-Latif, Hatem E. Gaffer, Safa A. Badawy, Ahmed A. Fadda
Summary: In this study, a new class of carbazole-based compounds was synthesized and their photovoltaic and anticancer properties were investigated. The results showed that compound 7b exhibited favorable performance as a sensitizer in dye-sensitized solar cells and had promising anticancer activity.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Arunkumar Ammasi, Anbarasan Ponnusamy Munusamy, Mohd Shkir
Summary: This study investigates the computational studies of PO3H2, CONHOH, and SO2H molecules for optoelectronic applications based on tetrahydroquinoline dye. The molecular structures, energy levels, optical properties, and photovoltaic parameters are discussed in detail using density functional theory methods. The results show that the optoelectronic properties of the molecules can be tuned by changing the acceptor position. The TD-omega B97XD and 6-31G(d) combined functionals provide reliable effects for the dye C1-1. The A1 dye with PO3H2 exhibits better photovoltaic properties. Additionally, the NLO properties of the A1-A3 chromophores are calculated. This study provides valuable reference for the molecular proposal of tetrahydroquinoline dyes in optoelectronic applications.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Multidisciplinary
Abrar. U. U. Hassan, Sajjad. H. H. Sumrra, Muhammad Zubair, Ghulam Mustafa, Sadaf Noreen, Muhammad Imran
Summary: The new organic dyes (TDBR1-TDBR6) were designed from the moiety thienobenzodithiophene (TDB) using density functional theory (DFT). The absorption spectra, optimized geometries, optical features, density of states, electrostatic potential surfaces, and solar cell parameters of the dyes were analyzed. It was found that electron-donating and electron-withdrawing groups affected the charge transfer of the molecules. All the new dyes showed a significant Pull-Push effect with maximum absorbance at 677-691 nm.
Article
Spectroscopy
A. Shurygin, V. Vovna, V. V. Korochentsev, A. G. Mirochnik, I. Kalinovskaya, V. Sergienko
Summary: Two adducts of Eu(III) tris-hexofluoroacetylacetonate with HMPA and TPPO were studied in terms of their optical spectroscopy and quantum chemistry properties. Differences in the position of the excitation band maximum of hfac ligands were determined by the structure of the higher occupied molecular orbitals. The absorption, excitation, and luminescence optical spectra were obtained and interpreted, revealing the impact of HOMO-LUMO structure and the broadened absorption region of hfac ligands on the luminescence intensity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Engineering, Electrical & Electronic
Arunkumar Ammasi, Ragavan Iruthayaraj, Anbarasan Ponnusamy Munusamy, Mohd Shkir, Balasubramani Vellingiri, Vasudeva Reddy Minnam Reddy, Woo Kyoung Kim
Summary: In this study, the optoelectronic properties of metal-free organic dyes (SZ-1-SZ-5) based on phenothiazine (PTZ) as the donor unit and different p-conjugated spacers and acceptors were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The optimized ground state HOMO-LUMO energy values of the SZ-3 molecule demonstrated favorable electron transfer into the semiconducting material (TiO2). Photovoltaic parameters and optical properties of the SZ-1-SZ-5 molecules were obtained and discussed in detail, providing useful guidelines for future structures designed for solar cell applications.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Souad El Mzioui, Si Mohamed Bouzzine, Isa Sidir, Mohammed Bouachrine, Mohamed Naciri Bennani, Mohamed Bourass, Mohamed Hamidi
JOURNAL OF MOLECULAR MODELING
(2019)
Article
Engineering, Electrical & Electronic
Rachid Kacimi, Tayed Abram, Mohamed Bourass, Lahssen Bejjit, Kamel Alimi, Mohammed Bouachrine
OPTICAL AND QUANTUM ELECTRONICS
(2019)
Article
Physics, Condensed Matter
Ait Aicha Youssef, Si Mohamed Bouzzine, Zakaria Mohyi Eddine Fahim, Isa Sidir, Mohamed Hamidi, Mohammed Bouachrine
PHYSICA B-CONDENSED MATTER
(2019)
Article
Chemistry, Multidisciplinary
Mohamed Bourass, Aziz El Alamy, Mohammed Bouachrine
COMPTES RENDUS CHIMIE
(2019)
Article
Chemistry, Multidisciplinary
Malak Lazrak, Hamid Toufik, Si Mohamed Bouzzine, Fatima Lamchouri
RESEARCH ON CHEMICAL INTERMEDIATES
(2020)
Article
Engineering, Electrical & Electronic
Sliman Ennehary, Hamid Toufik, Si Mohamed Bouzzine, Fatima Lamchouri
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2020)
Article
Engineering, Electrical & Electronic
Driss Fadili, Si Mohamed Bouzzine, Mohamed Hamidi
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2020)
Article
Chemistry, Physical
Driss Fadili, Zakaria Mohyi Eddine Fahim, Si Mohamed Bouzzine, Mohamed Hamidi
Summary: In this study, the effects of modifying phosphonic acid-based dye-sensitized solar cells (DSSC) with electron-withdrawing moieties were investigated using density functional theory. The results show that introducing C(sic)C and CN moieties can decrease the HOMO-LUMO gap, shift the absorption spectra, and improve the photoelectric conversion efficiency. Additionally, the prediction of PCE values after elongation of T4BTD-A by C(sic)C and CN moieties is promising for enhancing the efficiency of DSSC applications.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Driss Fadili, Si Mohamed Bouzzine, Mohamed Hamidi
Summary: The study investigated six conformers of benzothiadiazole (BTD) and found that the sulfur-nitrogen non-covalent interaction and the orientation of thiophene play important roles in stabilizing the conformer. Additionally, it was revealed that the anchoring group stabilizes the conformer when sulfur and oxygen of the phosphoryl group are in transposition.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Computer Science, Information Systems
Mohamed Hamidi, Aladine Chetouani, Mohamed El Haziti, Mohammed El Hassouni, Hocine Cherifi
Proceedings Paper
Green & Sustainable Science & Technology
Zakaria Mohyi Eddine Fahim, Youssef Ait Aicha, Mohammed Bouachrine, Si Mohamed Bouzzine, Mohamed Hamidi
2018 6TH INTERNATIONAL RENEWABLE AND SUSTAINABLE ENERGY CONFERENCE (IRSEC)
(2018)
Article
Chemistry, Multidisciplinary
Zakaria Mohyi Eddine Fahim, Moulay Mustapha Hamidi, Si Mohamed Bouzzine, Mohamed Hamidi
ORBITAL-THE ELECTRONIC JOURNAL OF CHEMISTRY
(2018)