Article
Chemistry, Physical
Sina Wrede, Lanlan He, Gerrit Boschloo, Leif Hammarstrom, Lars Kloo, Haining Tian
Summary: To gain a deeper understanding of charge processes in dye-sensitized photocathodes, lateral electron hopping across dye-sensitized NiO photocathodes was investigated. The results show the existence of a second electron hopping pathway between NiO surface states, which dominates recombination kinetics. The study highlights the importance of fast electron transport in sensitized NiO photocathodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Review
Chemistry, Physical
Afsaneh Farokhi, Hashem Shahroosvand, Fatemeh Zisti, Melanie Pilkington, Mohammad Khaja Nazeeruddin
Summary: This comprehensive review focuses on the application of triphenylamines (TPAs), a prominent class of organic molecules, in dye-sensitized/organic solar cells. By exploring synthesis strategies for TPA derivatives, researchers have successfully improved the power conversion efficiencies of the cells and provided strong support for future commercial applications.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Multidisciplinary Sciences
Mohamed R. Elmorsy, Fatma H. Abdelhamed, Safa A. Badawy, Ehab Abdel-Latif, Ayman A. Abdel-Shafi, Mohamed A. Ismail
Summary: This study reports on the synthesis and characterization of six novel 2,2'-bithiophene-based organic compounds that can serve as co-sensitizers for dye-sensitized solar cells based on TiO2. The compounds were designed to enhance the performance of metal-based N3, and absorption and fluorescence measurements confirmed their chemical structures. The co-sensitizer 5a exhibited the longest absorption and emission wavelengths, indicating the impact of the para methoxy group. The performance of the co-sensitizers mixed with N3 was better than N3 alone, with improvements in short current density and open circuit voltage. Electrochemical impedance spectroscopy revealed the charge transfer resistance at the TiO2/dye/electrolyte interface, and theoretical calculations based on density functional theory supported the experimental findings. These results suggest that the compounds have great potential as efficient co-sensitizers for DSSCs.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Robert H. Temperton, Jack Hart, Nektarios Verykokkos, Elizabeth Gibson, James N. O'Shea
Summary: This study presents a thorough investigation using soft x-ray photoelectron spectroscopy (XPS) of a mesoporous titanium dioxide electrode sensitized with the dye 4-(diphenylamino)phenylcyanoacrylic acid (L0). Supported by calculations and a suite of spectroscopic techniques, the research explores bonding interactions between the dye and the surface, as well as the frontier electronic structure at the molecule-oxide interface. The findings are positioned within the existing literature and intended to serve as a valuable reference for future studies on more complex triphenylamine-based sensitizers.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Ata Ur Rahman, Muhammad Bilal Khan, Muhammad Yaseen, Gul Rahman
Summary: The structure engineering of BODIPY organic dye has been rigorously studied to enhance light-harvesting efficiency in dye-sensitized solar cells. Rational design and modification of BODIPY-carbazole dyads using DFT calculations have led to significant reductions in band gap and improved photovoltaic performance with the incorporation of heterocyclic rings. Among the tested dyads, D1P exhibited the best performance with a high power conversion efficiency, short-circuit current density, and open-circuit voltage.
Article
Chemistry, Multidisciplinary
Joao Felicidade, Fabio M. F. Santos, Jesus F. Arteaga, Patricia Remon, Rene Campos-Gonzalez, Ha-Chi Nguyen, Francisco Najera, Francisco Bosca, David Y. W. Ng, Pedro M. P. Gois, Uwe Pischel
Summary: A series of boronic-acid-derived salicylidenehydrazone (BASHY) complexes were synthesized in good yields through a versatile three-component reaction. These complexes exhibit fluorescence switching behavior by photoinduced electron transfer, which can be controlled by the addition of acid. In organic solvent, the fluorescence is observed in the green-to-orange region, while in water under physiological pH conditions, the fluorescence is observed in the red-to-NIR region with appreciable quantum yields and lifetimes. These characteristics make these dyes suitable for fluorescence lifetime imaging of live cells.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Nanoscience & Nanotechnology
Jiazhi Zou, Yuqing Wang, Glib Baryshnikov, Jiaxin Luo, Xueyan Wang, Hans Agren, Chengjie Li, Yongshu Xie
Summary: To develop efficient dye-sensitized solar cells, a new class of dye called concerted companion dye (CC dye) has been reported. These dyes exhibit panchromatic absorption and excellent photovoltaic performance. By wrapping the dye molecules with alkoxy chains of various lengths, the antiaggregation ability of the dyes is further enhanced, leading to improved photovoltaic performance. This research provides a new approach for constructing high-performance dye-sensitized solar cells.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Leonardo Andreoni, Federica Cester Bonati, Jessica Groppi, Davide Balestri, Gianpiero Cera, Alberto Credi, Andrea Secchi, Serena Silvi
Summary: We synthesized and characterized [2]rotaxanes based on a stilbazolium dye and a calix[6]arene macrocycle. Due to the non-symmetry of both components, two orientational isomers were obtained. The two isomers exhibited distinct photophysical and photochemical properties in solution and solid state, surpassing the unencapsulated dye.
CHEMICAL COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Gang Wang, Li-Jiao Ma, Bing-Xin Lei, Heng Wu, Zhao-Qing Liu
Summary: Two-dimensional Ti3C2 material with unique electronic, optical, and plasmonic properties has a wide range of applications in photovoltaics. In this study, Ti3C2 nanosheets-modified P25 nanoparticles were used as photoanode films for dye-sensitized solar cells, and the resulting efficiency was significantly improved compared to pure P25.
Article
Chemistry, Physical
Andreas Ringleb, Raffael Ruess, Nico Hofeditz, Wolfram Heimbrodt, Tsukasa Yoshida, Derck Schlettwein
Summary: The research found that V-OC of DSSCs can be significantly increased by Mg-doping, and the Mg concentration in MZO affects the transport and recombination of electrons in MZO, which in turn influences the performance of the cells. Nanoparticles with a pure ZnO core and an MZO shell structure can help reduce the impact of increased transport resistance in MZO and utilize the improved V-OC.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Xinyue Wang, Cong Shen, Jingping Li, Meixia Zhang, Peng Song
Summary: This study investigated the effect of an electric field on the photovoltaic properties of triphenylamine-based sensitizers and compared the parameters at different field intensities. The results demonstrated that the electric field could effectively adjust the molecule's photoelectric properties. The analysis showed that the field strengthened electronic communication, promoted charge transfer, and resulted in favorable energy level shifts, leading to enhanced photovoltaic performance.
NANOSCALE ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
David Moe Almenningen, Veslemoy Minge Engh, Eivind Andreas Stromsodd, Henrik Erring Hansen, Audun Formo Buene, Bard Helge Hoff, Odd Reidar Gautun
Summary: The geometry of a dye has significant impact on the properties of dye-sensitized solar cells. This study investigates the effect of planarizing the geometry of a common triarylamine donor in dyes for DSSC. Five novel dyes were designed and synthesized, and it was found that planarization can improve absorption properties. However, incorrect linking of donor and acceptor moieties has a negative effect. The structure of the dye also affects charge recombination. The best performance was achieved by a dye with furan as a pi-spacer, reaching a power conversion efficiency of 5.2%.
Article
Chemistry, Physical
Anna Leo, Andrea Peluso
Summary: A multistep kinetic model, in which solvent motion is treated in the framework of Marcus theory and the rates of the elementary electron transfer step are evaluated at full quantum mechanical level, is proposed and applied to calculate the rates of intramolecular electron transfer reactions in rigidly spaced D-Br-A compounds. The calculated rates agree well with experimental results and accurately reproduce their temperature dependence.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Anna Leo, Andrea Peluso
Summary: A multistep kinetic model, which considers solvent motion within the framework of Marcus theory and evaluates the rates of elementary electron transfer at a quantum mechanical level, is proposed. This model is applied to the calculation of intramolecular electron transfer rates in rigidly spaced compounds with different solvents. The calculated rates agree well with experimental results, and their temperature dependence is accurately reproduced.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
P. Baskaran, K. D. Nisha, S. Harish, R. Ramesh, H. Ikeda, J. Archana, M. Navaneethan
Summary: New hierarchical quaternary Cu2NiSnS4 nanostructures were successfully synthesized using different surfactants by a facile hydrothermal method. The morphology-dependent charge transfer resistance, catalytic and photovoltaic performance of Cu2NiSnS4 were observed. The nanosheet based flower like hierarchical structure exhibited promising electrocatalytic properties in DSSC, with an overall conversion efficiency of 3.86%.
Article
Chemistry, Physical
Davide Moia, Masato Abe, Pawel Wagner, Hiromu Saguchi, Nagatoshi Koumura, Jenny Nelson, Piers R. F. Barnes, Shogo Mori
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Physics, Applied
Biao Xiao, Philip Calado, Roderick C. I. MacKenzie, Thomas Kirchartz, Jun Yan, Jenny Nelson
PHYSICAL REVIEW APPLIED
(2020)
Article
Energy & Fuels
Oytun Babacan, Sven De Causmaecker, Ajay Gambhir, Mathilde Fajardy, A. William Rutherford, Andrea Fantuzzi, Jenny Nelson
Article
Chemistry, Multidisciplinary
David Reger, Philipp Haines, Konstantin Y. Amsharov, Julia A. Schmidt, Tobias Ullrich, Simon Boenisch, Frank Hampel, Andreas Goerling, Jenny Nelson, Kim E. Jelfs, Dirk M. Guldi, Norbert Jux
Summary: A straightforward synthetic route was designed to create a family of pi-extended helicenes called superhelicenes. By altering the 5-membered ring, a versatile library of molecular building blocks was realized, allowing for easy tuning of both structure and features. Physico-chemical characterizations confirmed the concept, showing potential for outstanding hole transporting properties in charge-carrier mobilities.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Multidisciplinary Sciences
Jun Yan, Elham Rezasoltani, Mohammed Azzouzi, Flurin Eisner, Jenny Nelson
Summary: Charge transfer state provides insight into the energy loss in organic photovoltaics, influenced by molecular vibrations and static disorder. The authors propose a method for exploring the effect of donor/acceptor interface microstructure on charge transfer state characteristics and device performance.
NATURE COMMUNICATIONS
(2021)
Editorial Material
Energy & Fuels
Philip Calado, Piers R. F. Barnes
Article
Materials Science, Multidisciplinary
Matthew D. Ward, Jessica Wade, Xingyuan Shi, Jenny Nelson, Alasdair J. Campbell, Matthew J. Fuchter
Summary: A simple bilayer organic photodiode with high sensitivity to circularly polarized light has been developed, demonstrating fast switching speeds, large dynamic range, and high photocurrent dissymmetry.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Multidisciplinary Sciences
Marios Maimaris, Allan J. Pettipher, Mohammed Azzouzi, Daniel J. Walke, Xijia Zheng, Andrei Gorodetsky, Yifan Dong, Pabitra Shakya Tuladhar, Helder Crespo, Jenny Nelson, John W. G. Tisch, Artem A. Bakulin
Summary: Ultrafast action spectroscopies provide insights into the formation and dissociation of excitons in organic optoelectronic devices. By utilizing a combination of various spectroscopic techniques, it is found that excitons are formed within a very short timescale after excitation and can dissociate spontaneously if they have excess energy. These findings are supported by simulations and kinetic models.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Applied
Davide Moia, Ilario Gelmetti, Philip Calado, Yinghong Hu, Xiaoe Li, Pablo Docampo, John de Mello, Joachim Maier, Jenny Nelson, Piers R. F. Barnes
Summary: This study demonstrates that electroabsorption measurements can track changes in the electric field within the active layer. The electric field strength decreases for externally applied low-frequency voltages or long times following voltage steps. This method has the potential to become a routine characterization tool for optimizing hybrid perovskite devices.
PHYSICAL REVIEW APPLIED
(2022)
Article
Energy & Fuels
Reena Sayani, Paloma Ortega-Arriaga, Philip Sandwell, Oytun Babacan, Ajay Gambhir, Darren Robinson, Jenny Nelson
Summary: Demand growth scenarios and choice of mini-grid sizing approaches have significant financial and operational implications for the design of systems for rural electrification. The use of a multi-stage approach in sizing mini-grids can result in cost savings.
JOURNAL OF PHYSICS-ENERGY
(2023)
Editorial Material
Chemistry, Multidisciplinary
Jenny Nelson
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Multidisciplinary Sciences
Lisa Winkler, Drew Pearce, Jenny Nelson, Oytun Babacan
Summary: A rapid and large-scale reduction in car use, within a well-designed policy mix, is necessary to achieve short-term emission targets and reduce energy demand. The authors introduce the Urban Transport Policy Model and demonstrate, using London as a case study, that current policies will not meet climate targets.
NATURE COMMUNICATIONS
(2023)
Review
Materials Science, Multidisciplinary
Matthew D. Ward, Wenda Shi, Nicola Gasparini, Jenny Nelson, Jessica Wade, Matthew J. Fuchter
Summary: Circularly polarised light has the potential to revolutionise emerging technologies, but standardised reporting and testing protocols limit its translation into real-world applications. This mini-review provides an accessible introduction to the working principles of circularly polarised photodetectors and proposes a rigorous device characterisation procedure to accelerate research and investment in this field.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Xueyan Hou, Andrew J. Clarke, Mohammed Azzouzi, Jun Yan, Flurin Eisner, Xingyuan Shi, Mark F. Wyatt, T. John S. Dennis, Zhe Li, Jenny Nelson
Summary: Environmental stability is a major challenge for the commercialization of organic solar cells, and the degradation mechanisms are not well understood. This study investigates the correlations between different molecular parameters and the degradation rate of polymer:bis-PCBM organic solar cells under different conditions, providing insights for designing materials with improved stability.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Physics, Multidisciplinary
Pascal Kaienburg, Lisa Krueckemeier, Dana Luebke, Jenny Nelson, Uwe Rau, Thomas Kirchartz
PHYSICAL REVIEW RESEARCH
(2020)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)