Article
Biochemical Research Methods
Muhammad Waqas, Javed Iqbal, Rana Farhat Mehmood, Sahar Javaid Akram, Ahmed M. Shawky, Muhammad Raheel, Ehsan Ullah Rashid, Rasheed Ahmad Khera
Summary: Density functional theory and computational methods were used to fine tune the photovoltaic attributes and efficiency of the MO-IDIC-2F molecule. The effects of various photovoltaic properties on the efficiency of organic chromophores were studied, and new molecules with improved outcomes were designed.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Physical
Muhammad Waqas, N. M. A. Hadia, M. M. Hessien, Javed Iqbal, Gaber A. M. Mersal, Shanza Hameed, Ahmed M. Shawky, Zouhaier Aloui, Mahmoud A. A. Ibrahim, Rasheed Ahmad Khera
Summary: In this study, seven novel molecules were designed to improve the working performance of organic solar cells (OSCs) through modifications. The designed molecules exhibited lower band gap, higher absorption peak, and significantly improved open circuit voltage, confirming their superiority as potential building blocks for enhanced OSCs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Ehsan Ullah Rashid, Javed Iqbal, Rana Farhat Mehmood, Yaser A. El-Badry, Sahar Javaid Akram, Rasheed Ahmad Khera
Summary: In this study, five A-D-A molecules were designed to improve the optoelectronic properties of OSCs. By introducing acceptor groups to the terminal ends, the designed molecules showed significant improvements in absorption properties, exciton mobility, and light-harvesting efficiency. Among the molecules, T3 had the maximum absorption and minimum bandgap, T2 had the highest light-harvesting efficiency, and T4 had the maximum open-circuit voltage.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Muhammad Adnan, Zobia Irshad, Riaz Hussain, Wonjong Lee, Jung Yup Yang, Jongchul Lim
Summary: We have designed partially oxygen bridged novel star-shaped materials with TPA core for efficient OSCs. These materials exhibited improved absorption, HOMO levels, and extinction coefficients. Their FMOs, optical properties, open-circuit voltages, DOS, TDM, and reorganization energies were investigated, along with the charge shifting process at the donor-acceptor interface.
ARABIAN JOURNAL OF CHEMISTRY
(2023)
Article
Polymer Science
Kinza Jaffar, Zainab Mufarreh Elqahtani, Qaba Qusain Afzal, Muhammad Ans, Saima Riaz, Muhammad Asif Tahir, Javed Iqbal, Zakaria M. M. Mahmoud, Z. A. Alrowail, M. S. Al-Buriahi
Summary: This research project focuses on the quantum chemical study and DFT analysis of triphenyl diamine based molecules, aiming to enhance the efficiencies of organic solar cells. The computational simulations conducted at the molecular level provide valuable insights into the photovoltaic features of the investigated compounds. The proposed molecules exhibit promising performance metrics computationally, suggesting their potential use in creating effective solar cells.
Article
Energy & Fuels
Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Adnan, Zobia Irshad
Summary: A series of new S-shaped nonfullerene acceptors were designed with end-capped molecular modeling and characterized using density functional theory and time dependent calculations. These molecules showed improved properties compared to the reference molecule and are recommended for the future development of highly efficient OSCs.
Article
Physics, Multidisciplinary
Shikha Sharma, Karina Khan, Mamta Soni, Ushma Ahuja, Amit Soni, Jagrati Sahariya
Summary: The effect of Rb and Cs doping on the electronic structure of CuInSe2 chalcopyrite was investigated. Doping with Rb and Cs increased the band gap of CuInSe2, reaching a maximum value of 1.16 eV with 25% Rb doping. The doped compounds exhibited suitable forbidden gaps for optoelectronic and photovoltaic applications. Various optical properties were studied to understand the optical performance of the doped compounds. The density functional theory was used for all investigations. The results showed that Rb and Cs doping enhanced the optoelectronic response of CuInSe2 for its application in photovoltaic and optoelectronic devices.
Article
Chemistry, Physical
Muhammad Khalid, Shahzad Murtaza, Madiha Bano, Iqra Shafiq, Rifat Jawaria, Ataulapa A. C. Braga
Summary: Through quantum chemical investigation, a series of highly efficient fullerene-free organic solar cells were designed, showing improved charge transfer and open circuit voltage by modifying the acceptor structure, as well as enhanced absorption spectrum.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
Article
Computer Science, Interdisciplinary Applications
Sean Mann, Eric Fadel, Samuel S. Schoenholz, Ekin D. Cubuk, Steven G. Johnson, Giuseppe Romano
Summary: Partial derivative PV is an end-to-end differentiable photovoltaic cell simulator that efficiently computes the power conversion efficiency and its derivative with respect to input parameters. It has applications in perovskite solar cell optimization and multi-parameter discovery.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Polymer Science
Ran Tao, Bin Li, Yufeng Wu, Wei Zhang, Haoran Yuan, Jing Gu, Yong Chen
Summary: The waste management of end-of-life photovoltaic modules has become an emerging issue. Research shows that pyrolysis technology can effectively decompose ethylene-vinyl-acetate (EVA), enabling the recycling of EOL PV modules.
POLYMER DEGRADATION AND STABILITY
(2023)
Article
Biochemical Research Methods
Muhammad Imran Khan, Javed Iqbal, Sahar Javaid Akram, Yaser A. El-Badry, Muhammad Yaseen, Rasheed Ahmad Khera
Summary: Four acceptor-donor-acceptor (A-D-A) type cyclopentadithiophene core-based non-fullerene small acceptor molecules were designed to improve the efficiency of photovoltaic cells. Density functional theory (DFT) and time-dependent self-consistent field (TDSCF) calculations were performed to analyze the optoelectronic properties and excited state calculations of the molecules. The designed molecules showed improved absorption, smaller band gap, and better charge transport probability compared to the reference molecule. The reorganization energy values were also lower in one of the molecules, indicating better charge mobility. The open-circuit voltage (V-OC) was calculated for the molecules in complex with a donor molecule.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Physical
Muhammad Yasir Mehboob, Rania Zaier, Riaz Hussain, Muhammad Adnan, Malik Muhammad Asif Iqbal, Zobia Irshad, Ibtsam Bilal, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Efficient acceptor materials are crucial for improving the performance of organic solar cells. In this study, four new acceptor materials (CF1-CF4) were developed based on the tuning of the end-capped and pi-linker units within the conjugated framework of the reference molecule CH1007. These materials exhibited narrow band gaps, redshifted absorption maxima, and low charge reorganization energies, indicating their potential for high-efficiency organic solar cells.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
Zanib ul Ghazali, Humna Zahid, Alvina Rasool, Abraham Elmushyakhi, Ahmed M. Shawky, Muhammad Ans, Javed Iqbal
Summary: The use of non-fullerene small molecules with B-N integrated conjugate systems is vital in solar cells. B-N systems in conjugation offer advantages in solar cell optoelectronics such as broad absorption, low bandgaps, and high packing order. Comprehensive research was conducted on four compounds with BNT as a donor, benzene as a peripheral, and various acceptors as terminal moieties. Optoelectronic properties were determined using the B3LYP functional and the 6-31G (d, p) basis set. The developed molecules showed reduced bandgaps with red-shift, high charge mobilities, and high open-circuit voltage, making them promising candidates for small molecule-based organic photovoltaics.
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad, Muhammad Adnan
Summary: Efforts to design novel high-efficient hole transport materials for solar cell applications have been made, resulting in molecules with high hole mobility and red-shifting absorption spectrum. The theoretical designed molecules are believed to be superior to the reference molecule, recommended for future development of highly-efficient solar cells.
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Organic
Samreen Kousar, Fatiqa Zafar, Asifa Rani, Riaz Hussain, Javed Iqbal, Muhammad Amin Abid, Waseeq-Ul-Islam Zafar, Muhammad Adnan, Mahrzadi Noreen Shahi
Summary: This research aims to increase the efficiency of a previously synthesized reference molecule by improving its photovoltaic properties through end cap engineering. Five new acceptors are used to substitute the end group of the reference molecule. The efficiency of the specially engineered molecules is evaluated through several parameters analyzed using density functional theory.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Saleh S. Alarfaji, Riaz Hussain, Doua Fatima, Bakhat Ali, Abdul Sattar, Khurshid Ayub
Summary: Researchers designed five new molecules DF1-DF5 for organic solar cells and compared their power conversion efficiencies with the reference molecule R. Among these molecules, DF5 showed the best performance with the lowest bandgap energy, highest absorption wavelength, lowest excitation energy, and lowest oscillator strength value. DF2 had the highest dipole moment, while DF3 exhibited the minimum binding energy and the highest Voc value. The findings suggest that modifying the end-capped units can lead to customized molecules with improved photovoltaic properties.
Article
Chemistry, Organic
Abida Anwar, Riaz Hussain, Muhammad Usman Khan, Junaid Yaqoob, Mohamed Bourass, Norah Alhokbany
Summary: This study investigates the use of superhalogens doping technique to create highly effective nonlinear optical (NLO) materials. Eight stable superhalogen-doped sulflower complexes are proposed for NLO properties. Computational simulations confirm the potential use of these complexes for NLO applications in optoelectronics and electronics.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Adnan, Zobia Irshad, Riaz Hussain, Wonjong Lee, Jung Yup Yang, Jongchul Lim
Summary: We have designed partially oxygen bridged novel star-shaped materials with TPA core for efficient OSCs. These materials exhibited improved absorption, HOMO levels, and extinction coefficients. Their FMOs, optical properties, open-circuit voltages, DOS, TDM, and reorganization energies were investigated, along with the charge shifting process at the donor-acceptor interface.
ARABIAN JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Khalid, Saira Hanif, Sarfraz Ahmed, Muhammad Adnan Asghar, Muhammad Imran, Ataualpa A. C. Braga, Suvash Chandra Ojha
Summary: A series of PTMD1PTMD6 conjugated compounds with D-p-A architecture were designed, including end-capped acceptors in non-fullerene compound (PTMR). Quantum chemical analysis showed significant reduction in band gaps for all the designed compounds compared to PTMR, with range of 1.467-1.880 eV. The designed chromophores (PTMD1-PTMD6) exhibited effective charge transmission and greater bathochromic shift.
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2023)
Article
Physics, Multidisciplinary
Muhammad Rashid, Junaid Yaqoob, Muhammad Usman Khan, Saad M. Alshehri, Sajid Ali
Summary: This study explores the impact of alkaline earth metal doping on the nonlinear optical response of Si12B12 nanocage, and successfully designs alkaline earth metal-doped Si12B12 nanocage isomers with good thermodynamic stability and enhanced NLO response.
Article
Chemistry, Physical
Asifa Rani, Fatiqa Zafar, Riaz Hussain, Muhammad Adnan, Javed Iqbal, Waseeq-Ul-Islam Zafar, Mahrzadi Noureen Shahi, Samreen Kousar
Summary: Organic solar cells are a green and cost-effective alternative to conventional energy sources. In this study, five new molecules were synthesized by modifying a benzothiadiazole core-based acceptor molecule. Through computational analysis, these molecules were evaluated for their potential use in organic solar cells. The addition of p-spacers in the molecular structure improved various parameters, including frontier molecular orbitals, energy gap, open circuit voltage, binding energy, and reorganization energy. The optimized molecule and polymer blend showed suppressed intermolecular aggregation, leading to improved efficiency. Overall, these molecules demonstrate promising in silico efficiency as acceptor molecules in organic solar cells.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Khalid, Zubaria Saeed, Iqra Shafiq, Muhammad Adnan Asghar, Ataualpa Albert Carmo Braga, Saad M. Alshehri, Muhammad Safwan Akram, Suvash Chandra Ojha
Summary: In this work, non-fullerene based derivatives (DTCD2-DTCD8) with D1-p-D2-p-A architecture were designed to investigate their nonlinear optical (NLO) behavior by altering the terminal acceptor group of a reference molecule (DTCR1). The influence of peripheral acceptor and donor sites on the designed configuration for optical communication and electronic response was examined using DFT based calculations. The calculated results showed that all the derivatives (DTCD2-DTCD8) exhibited significant NLO behavior, with DTCD8 demonstrating the highest dipole moment, linear polarizability, first hyperpolarizability, and second hyperpolarizability due to its lowest energy gap value.
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Adnan, Zobia Irshad, Wonjong Lee, Riaz Hussain, Sunkyu Kim, Siwon Yun, Namgee Jung, Jongchul Lim
Summary: Heterocycle substitution is crucial in the design of ultra-narrower bandgap small molecule-based non-fullerene acceptors for organic solar cells. This study focuses on the impact of benzoselenadiazole on the optoelectronic characteristics of these acceptors. The researchers designed and characterized seven asymmetric NFAs based on BSe electron-deficient fused-ring core. The optical and optoelectronics features of these materials were explored through theoretical calculations and simulations. The study revealed a material with a narrow optical band gap and outstanding absorption performance, which could be a favorable strategy for highly efficient near-infrared-based OSCs.
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Iqra Shafiq, Ume Habiba Ishaque, Muhammad Khalid, Ataualpa Albert Carmo Braga, Muhammad Adnan Asghar, Saad M. Alshehri, Sarfraz Ahmed, Suvash Chandra Ojha
Summary: The electronic and non-linear optical response of designed carbazole-based oligothiophene systems were studied using quantum chemical calculations. The addition of p-linkers was found to decrease the energy gap and increase the dipole polarizability and hyperpolarizability. These findings suggest that these carbazole-based oligothiophene systems could be potential materials in optoelectronic devices.
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Aaida Shafiq, Muhammad Adnan, Riaz Hussain, Zobia Irshad, Umar Farooq, Shabbir Muhammad
Summary: We have designed a series of highly conjugated anthracene core-based compounds and theoretically investigated their application in perovskite solar cells. These compounds exhibit appropriate energy levels, efficient hole transport capacity, high stability, and high power conversion efficiency, demonstrating excellent photovoltaic and optoelectronic properties.
Article
Chemistry, Multidisciplinary
Mohammed A. Assiri, Akbar Ali, Muhammad Ibrahim, Muhammad Usman Khan, Khalid Ahmed, Muhammad Sajid Hamid Akash, Muhammad Akhtar Abbas, Athar Javed, Muhammad Suleman, Muhammad Khalid, Ishtiaq Hussain
Summary: The synthesis of three lauric acid-based hydrazones was carried out and their antioxidant and anticancer activities were evaluated. The results showed that NBDH exhibited the highest antioxidant activity, while FBDH showed the highest anticancer activity. Molecular simulation analysis confirmed the potential of these compounds for biological, electronic, and nonlinear optical applications.
Article
Chemistry, Multidisciplinary
Muhammad Arshad, Shafia Arshad, Muhammad K. Majeed, Johannes Frueh, Chun Chang, Ibtsam Bilal, Shah Iram Niaz, Muhammad Shahzeb Khan, Muhammad Adeel Tariq, Muhammad Yasir Mehboob
Summary: Drug carriers have been effectively used in modern medication, and this study investigates the decoration of the Mg12O12 nanocluster with transition metals (Ni and Zn) for the adsorption of metformin (an anticancer drug). The results show that Ni and Zn decoration provides good attachment and detachment of the drug, with a reduction in the energy band gap and efficient charge transfer. The Ni and Zn-decorated Mg12O12 nanoclusters are recommended as efficient carriers for metformin, offering a novel direction for the future development of drug carriers.
Article
Chemistry, Multidisciplinary
Muhammad Saeed Ahmad, Abu Bakar Siddique, Muhammad Khalid, Akbar Ali, Muhammad Ashraf Shaheen, Muhammad Nawaz Tahir, Muhammad Imran, Ahmad Irfan, Muhammad Usman Khan, Marcio Weber Paixao
Summary: In this study, a one-pot synthesis of tetra-substituted imidazole was reported, and a series of metal complexes were obtained by reacting the synthesized imidazole with salts of 1(st) row transition metals. The synthesized compounds were characterized using spectroscopic and analytical techniques, and their antioxidant and antimicrobial activities were evaluated. The results showed that the metal complexes exhibited stronger antimicrobial activity compared to the ligand, and the ligand had better antioxidant activity than the metal complexes. Computational studies revealed a clear intra-molecular charge transfer in the ligand and its metal complexes.
Article
Chemistry, Physical
Muhammad Awais Afzal, Muhammad Usman Khan, Muhammad Usman Alvi, Junaid Yaqoob, Norah Alhokbany, Saeed Ahmed, Muhammad Ramzan Saeed Ashraf Janjua
Summary: This study proposes ten new molecules with high efficiency potential for photovoltaic materials and evaluates their optoelectronic properties. The results show that the molecule SH05 exhibits the best optoelectronic performance and is suitable for organic solar cells.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Muhammad Usman Khan, Faiza Shafiq, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Khalid, Junaid Yaqoob, Muhammad Arshad, Saad M. Alshehri, Rais Ahmad Khan
Summary: This study investigates seven novel donor molecules based on BDT and predicts a high power conversion efficiency for organic solar cells. The addition of acceptor groups improves the optical and chemical characteristics of the molecules, with D2 showing the most favorable optoelectronic properties and charge transfer capability.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2024)
