Review
Chemistry, Multidisciplinary
Afsaneh Farokhi, Hashem Shahroosvand, Gabriele Delle Monache, Melanie Pilkington, Mohammad Khaja Nazeeruddin
Summary: In recent years, there has been significant progress in the research of third-generation solar cells, particularly in the field of perovskite solar cells. Researchers are working towards improving the efficiency and stability of solar cells by optimizing the properties of the materials used and addressing cost and environmental concerns. This article provides a detailed summary of the most promising compounds and methodologies, aiming to guide the discovery of efficient TPA derivatives for commercial applications.
CHEMICAL SOCIETY REVIEWS
(2022)
Review
Engineering, Chemical
Sihan Li, Yuxuan Yang, Kuo Su, Bao Zhang, Yaqing Feng
Summary: Perovskite solar cells have gained attention in the photovoltaic industry due to their high power conversion efficiency. However, limitations such as high cost and perovskite degradation have impeded their development and practical application. This article focuses on the need for dopant-free hole transport materials (HTMs) and highlights the growing interest in HTMs based on triphenylamine (TPA-HTMs) for their high hole mobility, film formation ability, and suitable energy levels. The literature reviewed here summarizes the correlations between performance and structure of TPA-HTMs and provides insights into their future development trends.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Applied
Shuang Ma, Xianfu Zhang, Xuepeng Liu, Rahim Ghadari, Molang Cai, Yong Ding, Muhammad Mateen, Songyuan Dai
Summary: A facile star-shaped hole transport material (HTM) incorporating pyridine core (H-Pyr) was designed and synthesized, showing better hole mobility and well-matched work function compared with a benzene core HTM (H-Ben). The perovskite solar cells using H-Pyr exhibited improved crystallization, charge extraction, and reduced recombination, resulting in higher efficiency and long-term stability compared to H-Ben-based cells. Doping with a Lewis acid further enhanced the efficiency of the H-Pyr-based devices, making them a promising alternative to conventional HTMs like PEDOT:PSS.
JOURNAL OF ENERGY CHEMISTRY
(2021)
Article
Energy & Fuels
Farideh Rezaei, Afshan Mohajeri
Summary: Controlling the hole mobility is crucial for maximizing the performance of perovskite solar cells (PSCs). Through systematic investigation, it was found that introducing a vinyl group as the connecting pi-bridge can effectively increase the hole mobilities of the designed hole transport materials (HTMs). Among the studied compounds, the combination of benzophenone core acceptor with para-methoxy TPA terminals via the vinyl bridge showed the most promising features in terms of hole mobility.
Article
Chemistry, Physical
Huiwen Zheng, Hongzhang Jin, Yan Xu, Lei Yan, Xingzhu Wang
Summary: In this study, four pyrone-based hole transport materials (HTMs) P1-P4 were designed for perovskite solar cells (PSCs), and the effects of the benzene and thiophene groups on their performance were studied. Using density functional theory (DFT), the geometry, frontier molecular orbitals (FMOs), density of states (DOS), solvation free energy (Delta G(sol)), absolute hardness, electrostatic potential (ESP), and hole transport rates of all designed molecules were investigated. Time-dependent density functional theory (TD-DFT) was used to analyze the absorption spectra, charge density difference diagrams (CDD), heat map, D index, H index, S-r index, and exciton binding energy (E-coul) of HTMs P1-P4 to examine their optical and electronic excitation features. The simulation findings demonstrate that the HTMs P1-P4 molecular energy levels match with the energy level of perovskite (MAPbI(3)). Additionally, all designed molecules have good stability and high hole transport rates. The UV-visible absorption spectra show that the designed HTMs can broaden the optical absorption range of PSCs in the visible light region. In addition, by increasing the length of p-linker can significantly improve the photoelectric properties of the HTMs. The designed molecules exhibit great electronic character, optical character, hole transport rates, and stability, which provide ideas for the future design of high-efficiency HTMs.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Multidisciplinary
Xuepeng Liu, Bin Ding, Mingyuan Han, Zhenhai Yang, Jianlin Chen, Pengju Shi, Xiangying Xue, Rahim Ghadari, Xianfu Zhang, Rui Wang, Keith Brooks, Li Tao, Sachin Kinge, Songyuan Dai, Jiang Sheng, Paul J. Dyson, Mohammad Khaja Nazeeruddin, Yong Ding
Summary: In this study, a novel spiro-type HTM named DP was developed by substituting four anisole units on Spiro with 4-methoxybiphenyl moieties, improving the performance of perovskite solar cells. The DP-based PSC achieved high power conversion efficiencies of 25.24% for small-area devices and 21.86% for modules, with a certified efficiency of 21.78% on a designated area. The encapsulated DP-based devices maintained 95.1% of the initial performance after 2560 hours under ISOS-L-1 conditions and 87% under ISOS-L-3 conditions over 600 hours.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Amit Kumar Harit, Eui Dae Jung, Jung Min Ha, Jong Hyun Park, Ayushi Tripathi, Young Wook Noh, Myoung Hoon Song, Han Young Woo
Summary: In this study, a triphenylamine-based anionic CPE, TPAFS-TMA, was synthesized as an HTL for p-i-n-type PeSCs. TPAFS-TMA exhibited appropriate FMO levels, high compatibility, and excellent performance in terms of hole extraction, electron blocking, and defect passivation. The PeSC with TPAFS-TMA HTL demonstrated the best power conversion efficiency, outperforming the PTAA-based device, with negligible device-to-device variations in photovoltaic performance.
Article
Materials Science, Multidisciplinary
Recep Isci, Melis Unal, Tamer Yesil, Alper Ekici, Berkay Sutay, Ceylan Zafer, Turan Ozturk
Summary: Heterocyclic compounds have been widely studied as hole transport materials in perovskite solar cell applications. In this report, three novel p-extended conjugated materials based on thieno[3,2-b]thiophene (TT) and 4,4'-dimethoxytriphenylamine were synthesized and their properties were investigated. These materials showed promising performance as hole transport materials in perovskite solar cells.
FRONTIERS IN MATERIALS
(2023)
Article
Chemistry, Physical
Rajendiran Balasaravanan, Chun-Hsiao Kuan, Shih-Min Hsu, En-Chi Chang, Yu-Cheng Chen, Yi-Tai Tsai, Meng-Li Jhou, Shueh-Lin Yau, Cheng-Liang Liu, Ming-Chou Chen, Eric Wei-Guang Diau
Summary: A new series of TPA-functionalized isomeric polythiophenes are developed as HTMs for inverted tin-based perovskite solar cells. The TPA-functionalized polymers-based TPSCs exhibit enhanced stability and efficiency by aligning energy levels with the perovskite layer. Among them, TPSCs fabricated with 3-SBT-BT2D polymer show the best performance.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Rajendiran Balasaravanan, Chun-Hsiao Kuan, Shih-Min Hsu, En-Chi Chang, Yu-Cheng Chen, Yi-Tai Tsai, Meng-Li Jhou, Shueh-Lin Yau, Cheng-Liang Liu, Ming-Chou Chen, Eric Wei-Guang Diau
Summary: In this study, a new series of functionalized polymers are developed as hole transporting materials for perovskite solar cells, resulting in improved operational stability and efficiency. Among them, the TPSCs fabricated with 3-SBT-BT2D polymer exhibit the highest hole mobility and slowest charge recombination, achieving the best efficiency and long-term stability for non-PEDOT:PSS-based TPSCs.
ADVANCED ENERGY MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Mingyuan Han, Xianfu Zhang, Siliang Liu, Chenxi Chi, Zi'an Zhou, Nan Wu, Rahim Ghadari, Ying Wang, Xuepeng Liu, Yong Ding, Molang Cai, Zuopeng Qu, Songyuan Dai
Summary: The pi-bridge of D-pi-D hole transport materials greatly affects the performance of perovskite solar cells. In this study, a series of facile D-pi-D HTMs with naphthalene as pi-bridge and triphenylamine derivatives as terminal units were designed and prepared. The effect of substitution position on molecule and device properties was analyzed. It was observed that the molecule with triphenylamine terminal units located on the 2,6-position (H-2,6) exhibited better conjunction and device performance, despite having inferior film morphology on the perovskite layer. Additionally, a new HTM (H-6,12) was prepared by increasing the benzene units in the vertical direction, which displayed weaker pi-conjugation ability compared to H-2,6. The devices with pristine H-2,6 showed better performance due to improved hole extraction ability. Interestingly, H-6,12 showed improved device performance after being doped with TBP and Li-TFSI, attributed to enhanced hole extraction ability. Moreover, doped H-6,12 exhibited comparable device performance with conventional spiro-OMeTAD.
Review
Energy & Fuels
Yihao Wang, Leiping Duan, Meng Zhang, Ziv Hameiri, Xu Liu, Yang Bai, Xiaojing Hao
Summary: PTAA has emerged as a promising candidate for hole transport layer (HTL) in perovskite solar cells (PSCs), with its advantages of ease of fabrication, transparency, flexibility, conductivity, and stability. Research efforts have focused on exploring the potential and addressing the challenges of utilizing PTAA in PSC applications. Exciting and promising research directions for PTAA-based PSCs are being discussed to shed light on practical applications.
Article
Energy & Fuels
Zhitao Chang, Jiahao Guo, Qiang Fu, Ting Wang, Rui Wang, Yongsheng Liu
Summary: In this study, two types of dopant-free organic semiconductor materials, ZT-H1 and ZT-H2, were successfully designed and synthesized for use as hole transport materials in perovskite solar cells. ZT-H2 showed improved hole mobility compared to ZT-H1, leading to higher efficiency and stability in the devices. The findings suggest that using a fused central core unit with extended pi-conjugation is an effective strategy for designing dopant-free HTMs for stable and efficient PSCs.
Article
Chemistry, Multidisciplinary
Lili Xu, Haifeng Zheng, Bo Xu, Gaoyu Liu, Shengli Zhang, Haibo Zeng
Summary: We propose a strategy to inhibit nonradiative recombination in the hole transport layer (HTL) by introducing electron-donating groups to enhance conjugation effect and electron cloud density in 2D triphenylamine polymers. Nonadiabatic molecular dynamics calculations confirm that conjugated systems with electron-donating groups exhibit smaller energy level oscillation compared to those with electron-absorbing groups. Further investigation reveals that the introduction of low-frequency phonons in electron-donating group systems shortens nonadiabatic coupling and inhibits nonradiative recombination. These electron-donating groups can decrease the valence band maximum of 2D polymers and promote hole transport. Our study presents a new design strategy to suppress nonradiative recombination in HTL for efficient perovskite optoelectronics.
Article
Chemistry, Multidisciplinary
Steffen A. Otterbach, David Elsing, Alexander D. Schulz, Henrik Tappert, Wolfgang Wenzel, Mariana Kozlowska, Holger Roehm, Stefan Braese
Summary: In this study, eight different hole transport materials were synthesized via double CH activation. By varying the donor groups and pi-linkers, a wide range of ionization potentials (IPs) were achieved, demonstrating high customizability. One of the materials, DiPCP-2, showed good performance as a hole transport layer in PSCs, and its facile synthesis enables a cost reduction by two thirds.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Ramzan Saeed Ashraf Janjua
Summary: Efficient energy storage materials are in high demand due to increasing energy production rates. Novel gallium nitride nanoclusters have been designed for hydrogen storage, showing enhanced adsorption properties and potential for maximum hydrogen adsorption and storage purposes. Further experimental consideration is recommended for the development of next generation hydrogen storage materials.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Multidisciplinary
Muhammad Ramzan Saeed Ashraf Janjua
Summary: In this study, the adsorption behavior of Favipiravir drug on surface-decorated first-row transition metals with boron phosphide nanocages was investigated using DFT and TD-DFT, revealing excellent adsorption energies and a narrow band gap, indicating an exothermic and spontaneous process. This approach of metal decoration on nanocages seems to be an efficient method for Favipiravir adsorption, potentially facilitating future COVID-19 therapy.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
Muhammad Haroon, Muhammad Ramzan Saeed Ashraf Janjua
Summary: This study designs and explores five new molecules by modifying fullerene-free acceptor molecules and analyzes their photovoltaic and opto-electric properties and stability through calculations.
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2022)
Article
Chemistry, Organic
Muhammad Haroon, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Nonlinear optical (NLO) molecular material networks/frameworks have promising applications in modern laser technology, data storage components, optical communication, and digital processing. This study focuses on finding new materials with excellent NLO properties by performing DFT calculations on hybrid organic-inorganic composite push-pull systems based on polyoxometalates (POMs). The results show that the studied systems exhibit significantly large second-order polarizability and are proven to be excellent nonlinear optical hybrid composite materials.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Adnan, Saira, Ume Farwa, Zobia Irshad, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Six new small-molecule based HTMs were designed and systematically investigated using DFT and TD-DFT, showing better absorption properties and well-matched HOMO and LUMO energy levels with the PC61BM molecule, laying a foundation for efficient organic solar cell devices design and synthesis.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Energy & Fuels
Ahmad Irfan, Mohamed Hussien, Muhammad Yasir Mehboob, Aziz Ahmad, Muhammad Ramzan Saeed Ashraf Janjua
Summary: In recent years, there has been significant research on the development of organic solar cells, with machine learning being used to screen and predict the performance of small molecule donors. The study found that a support vector machine had higher predictive capability and selected efficient small molecule donors for further experimentation. This approach of using machine learning and quantum chemistry principles provides a fast and reliable way to identify potential candidates for organic solar cell development.
Article
Chemistry, Organic
Saba Jamil, Ghulam Zahra, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Molybdenum nanoparticles were synthesized using hydrothermal technique and characterized using UV-visible spectroscopy, SEM, TEM, and XRD. The synthesized MoO3 nanoparticles exhibited unique surface morphology and structure, and showed potential applications in photocatalysis and biological fields.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Nargis Sultana, Muhammad Sarfraz, Sidra Akram, Umer Rashid, Syed Ali Raza Naqvi, Muhammad I. Tariq, Khalid Mahmood Zia, Muhammad Ramzan Saeed Ashraf Janjua
Summary: By using density functional theory (DFT) calculations, we investigated the reactivity of synthesized quinazolinone towards bromination and nitration. The results showed a good agreement with experimental data, with a correlation above 90%. The optimized molecular geometries were compared with X-ray structures, and the nucleophilic site was determined through computational analysis.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Waqas Amber Gill, Muhammad Ramzan Saeed Ashraf Janjua
Summary: In this study, we investigated the adsorption potential of N2O on graphene using various methods and techniques, including density functional theory calculations and force field calculations. By comparing the results of different potential methods, we aimed to find the most suitable method to describe the adsorption behavior of N2O on graphene. The ultimate goal of the study was to gain insights into the fundamental mechanisms and energetics of N2O adsorption on graphene, which could be useful for applications in catalysis, sensing, and energy storage.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Organic
Waqas Amber Gill, Muhammad Usman Khan, Zunaira Shafiq, Muhammad Ramzan Saeed Ashraf Janjua
Summary: This study investigates the intermolecular interactions in the carbon disulfide dimer (CS2)(2) using an improved Lennard-Jones potential. The potential energy surface of (CS2)(2) is calculated using high-level quantum mechanical calculations and reveals multiple minima and saddle points. These findings are important for understanding the behavior of carbon disulfide dimers and for the development of new materials and chemical processes.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Saba Jamil, Afaaf Rahat Alvi, Shamsa Bibi, Nazish Jahan, Syed Ali Raza Naqvi, Shanza Rauf Khan, Khalid Mahmood Zia, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Novel cobalt bismuth layered double hydroxides (Co/Bi-LDHs) were synthesized using urea hydrolysis approach in a mixed solvent of water and ethylene glycol. The synthesized product was characterized using techniques such as powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), and Fourier transmission infrared spectroscopy (FTIR). Calcination of the LDHs yielded cobalt oxide (Co3O4) in the nanometer range, which exhibited excellent catalytic properties. The calcined LDHs were then used as photocatalysts for the degradation of Congo Red (CR) under different conditions of catalyst and hydrogen peroxide. The efficiency of commercial diesel at different concentrations of catalyst was also evaluated by studying various parameters.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2023)
Article
Physics, Condensed Matter
Ola A. Abu Ali, Muhammad Usman Khan, Muhammad Adnan Asghar, Samy F. Mahmoud, Salah M. El-Bahy, Rabia Baby, Muhammad Ramzan Saeed Ashraf Janjua
Summary: The construction of environmentally friendly organic solar cells (EFOSCs) is an emerging field of research, and OSCs constructed from non-environmentally friendly materials have shown high efficiencies. By replacing toxic cyanide groups (-C---N) with non-toxic groups (-CF3, -SO3H, -NO2), the proposed novel carbazole-thiophene based compounds (DTC1-DTC9) are recommended for making EFOSCs with promising photovoltaic properties.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Waqas Amber Gill, Muhammad Ramzan Saeed Ashraf Janjua
Summary: N2O, a significant greenhouse gas, is studied for its intermolecular force fields in order to accurately model its behavior in the atmosphere. The N2O-N2O dimer is stabilized by a combination of van der Waals forces and dipole-dipole interactions, with an interaction energy of -5.09 kcal/mol. These findings contribute to improving our understanding of atmospheric chemistry, climate modeling, and interpretation of experimental data.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Tariq Aziz, Syed Ali Raza Naqvi, Muhammad Ramzan Saeed Ashraf Janjua, Manawwer Alam, Waqas Amber Gill
Summary: In this study, we used a combination of density functional theory (DFT) and force field-based molecular dynamics (MD) simulations to investigate hydrogen (H2) adsorption on CHA-zeolite. The DFT calculations provided insights into the energetic properties and adsorption sites of H2, while the MD simulations allowed us to study the dynamic behavior and mobility of adsorbed H2 molecules. By validating and refining the force field parameters using the DFT results, we were able to improve the accuracy of the simulation model and enhance our understanding of the H2-CHA interactions. Overall, our comprehensive investigation contributes to the development of advanced hydrogen storage and separation technologies.
Article
Chemistry, Multidisciplinary
Saba Jamil, Shanza Rauf Khan, Shamsa Bibi, Nazish Jahan, Nadia Mushtaq, Faisal Rafaqat, Rais Ahmad Khan, Waqas Amber Gill, Muhammad Ramzan Saeed Ashraf Janjua
Summary: Iron-nickel bimetallic nanoparticles are prepared using the bottom-up approach and exhibit distinct properties compared to the individual metals. They are characterized using various analytical instruments and studied for their potential as fuel additives.