Article
Chemistry, Physical
Yunfei Jiao, Shuaishuai Liu, Zhongjin Shen, Le Mao, Yongjie Ding, Dan Ren, Felix Thomas Eickemeyer, Lukas Pfeifer, Dapeng Cao, Wenjuan Xu, Juan Song, Baoxiu Mi, Zhiqiang Gao, Shaik M. Zakeeruddin, Wei Huang, Michael Gratzel
Summary: Heteroaromatic units are commonly used as pi-spacers for sensitizers in dye-sensitized solar cells. The type of pi-spacer strongly influences the solar to electric power conversion efficiency of organic dyes, with electron-rich pi-spacers leading to higher efficiency. Molecular engineering plays a crucial role in developing high efficiency organic dyes for DSSCs.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Materials Science, Multidisciplinary
Chun-Hao Chang, Chia-Han Chuang, De-Yang Zhong, Jun-Cheng Lin, Chia-Chi Sung, Chun-Yao Hsu
Summary: This study focused on enhancing the optoelectronic performances of dye sensitized solar cells (DSSC) by mixing acetylacetone, graphene powder and TiO2 mesoporous. The addition of graphene and optimization of parameters led to improvements in efficiency and performance of DSSCs. Using a different substrate material also resulted in increased photovoltaic efficiency.
Article
Chemistry, Physical
Radha Mishra, Kalpna Jain, Vinay Prabha Sharma, Shyam Kishor, Lavanya M. Ramaniah
Summary: A set of copper dye complexes with different ancillary ligands were investigated for their potential use as sensitizers in DSSCs. It was found that substituting the thiophene group in the ancillary ligand and enhancing conjugation in the anchoring ligand can increase the light harvesting efficiency, making the dmp-based dyes with thiophene substitution the most effective sensitizers.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Chaoqiang Liao, Kaiwen Zeng, Hanlun Wu, Qingliang Zeng, Hao Tang, Lingyun Wang, Herbert Meier, Yongshu Xie, Derong Cao
Summary: The use of pillar[5]arene dyes can enhance the open-circuit voltage of DSSCs, while also inhibiting dye aggregation and charge recombination, leading to improved performance. Additionally, host-guest interactions with the electrolyte can further adjust the voltage and photocurrent of the DSSCs.
CELL REPORTS PHYSICAL SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Margarita Buzancic Milosavljevic, Antonija Mravak, Martina Peric Bakulic, Vlasta Bonacic-Koutecky
Summary: In this study, the structural, optical, and photovoltaic properties of novel bio-nano hybrids (dye-nanocluster), along with a TiO2 surface model, are investigated for their application in dye-sensitized solar cells (DSSC). Specifically, a group of anthocyanidin dyes covalently bound to silver nanoclusters (NCs) with even or odd number of valence electrons were studied. The results show that the nanoclusters with an even number of valence electrons exhibit better acceptor properties in the hybrids. Additionally, the interaction between the bio-nano (dye-NC) hybrid and the TiO2 surface model was studied in terms of near-infrared absorption and charge separation. Overall, this theoretical study provides insights for the design of novel DSSCs based on bio-nano hybrids at the TiO2 surface.
Article
Chemistry, Physical
A. Soundarya Mary, K. B. Bhojanaa, P. Murugan, A. Pandikumar
Summary: Various compositions of CaxBa1-xSnO3 perovskite materials were synthesized by hydrothermal method, with Ca0.1Ba0.9SnO3 showing better efficiency in DSSC. The CBM of Ca0.1Ba0.9SnO3 is mainly distributed by Sn 5s states, providing high electronic mobility.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Applied
Ihssene Ouared, Maammar Rekis, Mohamed Trari
Summary: In this study, six new organic dyes were investigated using density functional theory (DFT). The theoretical photovoltaic properties indicated that the overall yield of the solar cell could be remarkably improved with the designed dyes, making them potential candidates as photosensitizers for dye sensitized solar cells (DSSCs). The dye bearing dioxythiophene linker showed the highest absorption maxima among the investigated dyes.
Article
Chemistry, Multidisciplinary
Daisuke Sakamoto, Masaharu Shiratani, Hyunwoong Seo
Summary: By mixing PEDOT:PSS with silicon nanoparticles (Si NPs) to form a PEDOT:PSS/Si NP electrocatalyst, the research achieved higher electrocatalytic activity and efficiency in dye-sensitized solar cells (DSSCs).
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Hussam Bouaamlat, Tayeb Abram, Mohammed Bouachrine, Mustapha Abarkan
Summary: In this study, dye-sensitized solar cells (DSSCs) were investigated using density functional theory (DFT) and time-dependent DFT (TDDFT) to understand the impact of different donor groups and acceptor units on electronic and photovoltaic properties. The CAM-B3LYP functional with 6-311G(d,p) basis sets accurately predicted absorption maxima, and the D8 dye with a triphenylamine donor unit demonstrated the best electronic, optical, and photovoltaic properties.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Energy & Fuels
Khalid Zouhri, Matthew Spencer, Kayla Nulph, Philip Appiah-Kubi, K. A. Shiral Fernando
Summary: With the increasing global demand for energy, it is necessary to explore alternative sources to meet this demand. Solar power generation is considered the future of alternative energy due to its low maintenance requirements. DSSCs are a cheaper and easier to produce type of solar cell, making research on improving their efficiency highly important. This study investigates the impact of changing the porosity of the TiO2 layer in DSSCs, using different combinations of temperatures, times, and sintering processes. It found that a porosity range of 0.03 to 0.04 cm(3)g(-1)nm(-1) provides the highest efficiency for DSSCs.
Article
Chemistry, Multidisciplinary
De Nguyen, Tuan Van Huynh, Vinh Son Nguyen, Phuong-Lien Doan Cao, Hai Truong Nguyen, Tzu-Chien Wei, Phuong Hoang Tran, Phuong Tuyet Nguyen
Summary: Developing two new electrolyte-based deep eutectic solvents for dye-sensitized solar cells, researchers have achieved simple preparation, low cost, and biodegradability. The two solvents show comparable conversion efficiency to a popular ionic liquid, providing a low-cost and eco-friendly option for massive production of solar cells.
Article
Nanoscience & Nanotechnology
Masaaki Mitsui, Yushiro Nakagome, Yoshiki Niihori, Shota Inoue, Yutaka Fujiwara, Kenji Kobayashi
Summary: Two starburst-shaped organic chromophores were synthesized and applied to dye-sensitized solar cells. SB-08 showed better performance than SB-07, with a higher incident photon-to-current conversion efficiency and power conversion efficiency. This new architecture allows flexible modification of branches to enhance light-harvesting ability and electron transport pathways.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Review
Energy & Fuels
N. K. Farhana, Norshahirah M. Saidi, Shahid Bashir, S. Ramesh, K. Ramesh
Summary: Dye-sensitized solar cells (DSSCs) are a cost-effective alternative to conventional silicon solar cells, with high energy conversion efficiency, but stability issues with liquid-state DSSCs have led to the incorporation of polymer electrolytes. Various elements like host polymers, iodide salts, nanoparticles, and organic additives play a role in improving the performance and long-term stability of DSSCs, highlighting the importance of introducing additives for enhancing transport properties.
Article
Chemistry, Inorganic & Nuclear
Anurag Roy, M. J. S. Mohamed, M. A. Gondal, Tapas K. Mallick, Asif Ali Tahir, Senthilarasu Sundaram
Summary: Dye-sensitized solar cells (DSSCs) can achieve enhanced performance by engineering the materials at the interface of different device components. The most commonly used photosensitizers for DSSCs are Ru (II) polypyridyl-based synthetic dyes, but they are expensive. This study explores the use of natural and metal-free organic dyes as alternatives to synthetic dyes, and introduces Cu-doped CdS as a co-sensitizer to improve light-harvesting. The introduction of Cu leads to a broad absorption range and enhances optical interaction with the N719 dye, resulting in improved photocurrent density and overall performance of the DSSC.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Yu Gao, Wei Guan, Li-Kai Yan, Ran Jia, Zhong-Min Su
Summary: The internal electric field generated in DSSCs has a significant impact on conversion efficiency, with theoretical calculations showing that higher electric field strength can improve the performance of DSSCs. This study highlights the potential relationship between electric fields and DSSC efficiency.
MATERIALS CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Physical
Dario Vassetti, Frederic Labat
Summary: This study investigates the effects of different atomic charge and nonelectrostatic models on the hydration energies of neutral molecules using an implicit solvation model. Results show that combining Hirshfeld charges with the CDS model led to the lowest mean unsigned error, while combining CM5 charges with the CDS model highlighted the low transferability of the original CDS parameters to a different electrostatics model.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Yongxiang Zheng, Baptiste Moegle, Santanu Ghosh, Anna Perfetto, Davide Luise, Ilaria Ciofini, Laurence Miesch
Summary: A copper-mediated coupling reaction between ynamides and diazo-compounds to produce N-allenamides has been reported, providing a facile and rapid access to terminal N-allenamides with wide functional group compatibility on the nitrogen. This method was successfully applied to the synthesis of fluorine-substituted N-allenamides, which are important building blocks in various fields. DFT calculations provided insights into the mechanism involved in this reaction.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Eric Bremond, Marika Savarese, Nadia Rega, Ilaria Ciofini, Carlo Adamo
Summary: By using different density functional approximations, we reconstructed the free energy profiles along reaction pathways and compared the computed barrier heights of proton transfer reactions using two different methods. The results show that the choice of density functional has a significant impact on the computed results, with local density functionals often underestimating the barrier heights.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Feven Alemu Korsaye, Aurelien de la Lande, Ilaria Ciofini
Summary: This paper presents a density-based method for describing and diagnosing the electronic density evolution in real-time time-dependent density functional theory simulations of a family of organic molecules. By computing charge transfer distance and diagnostic indices, the redistribution of density can be analyzed, and artificial factors in the simulations can be identified.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Davide Luise, Massimo Christian D'Alterio, Giovanni Talarico, Ilaria Ciofini, Frederic Labat
Summary: The absorption spectra of polymers derived from different positions of phenylenediamines were simulated using DFT calculations and TD-DFT simulations. The results were compared with solvated oligomers extracted from periodic structures. The study showed that for ortho- and para-phenylenediamines, modeling solvated dimers already achieved agreement with experimental data, while for meta-phenylenediamine, the inclusion of long-range electrostatic effects is necessary.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Dario Vassetti, Frederic Labat
Summary: In this work, an electrostatic and non-electrostatic correction to solvation energy based on Solvent-Accessible Surface Area and solvent dielectric constant is introduced. The proposed correction is developed for neutral solutes in non-aqueous solvents using three different implicit solvation models. It is parametrized and validated on experimental solvation energies datasets, and shows good agreement with reference data for all continuum solvation models considered.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Review
Chemistry, Physical
J. C. Sancho-Garcia, E. Bremond, A. J. Perez-Jimenez, I Ciofini, C. Adamo
Summary: The development of approximations for electronic structure calculations is crucial in theoretical and computational chemistry. We have developed a set of non-empirical density functional expressions that are accurate, widely applicable, and can compete with wavefunction methods. These methods can be applied to study key properties such as chemical structure, reactivity, bonding, and also photochemistry and photophysics.
ELECTRONIC STRUCTURE
(2022)
Article
Chemistry, Physical
Silvia Di Grande, Ilaria Ciofini, Carlo Adamo, Marco Pagliai, Gianni Cardini
Summary: This study focuses on modeling the electronic absorption spectrum of a fluorescent probe using a combined classical-quantum chemical approach. The results emphasize the importance of conformational sampling and the influence of different exchange and correlation functionals on the spectral profile. Hybrid functionals enable accurate reproduction of the observed absorption maxima.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Jun Su, Davide Luise, Ilaria Ciofini, Frederic Labat
Summary: We investigate the properties of different bulk MAPbX3 perovskite systems and heterointerface models between MAPI and TiO2, which are key components of perovskite solar cells. Using a combination of periodic and non-periodic calculations, we model the geometric, electronic, and optical properties of these systems and find that they have favorable features for solar devices. Our computational approach proves to be reliable and cost-effective for studying materials related to photovoltaic applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Lorenzo Briccolani-Bandini, Eric Bremond, Marco Pagliai, Gianni Cardini, Ilaria Ciofini, Carlo Adamo
Summary: In this study, the double proton transfer (PT) reaction in the complex molecule [2,2'-bipyridyl]-3-3'-diol was explored, revealing the coupling of proton movements with significant rearrangement of the electronic structure. The reaction could occur simultaneously (concerted) or sequentially (stepwise), with the characteristics of the stepwise PT depending on the chosen exchange-correlation functionals. The potential energy surface (PES) and free-energy surface (FES) were analyzed using density functional theory, showing variations in the stepwise mechanism and the presence of stable intermediates and transition states.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Maryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, Orlando Crescenzi, Benjamin G. Janesko, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo, Donald G. Truhlar
Summary: Theoretical characterization of reactions of complex molecules requires accurate determination of the relative energies of intermediates and transition states. In this study, the DLPNO-CCSD(T) method was employed to provide benchmark values for Diels-Alder transition states leading to strained pentacyclic adducts. Various wave function and density functional methods were compared for their prediction of absolute and relative barrier heights. The results show that only a few density functionals can satisfactorily predict absolute barrier heights, while relative barrier heights are more accurate. The findings of this study can guide the selection of density functionals for future studies on crowded, strained transition states of large molecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Michele Turelli, Ilaria Ciofini, Qinfan Wang, Alistar Ottochian, Frederic Labat, Carlo Adamo
Summary: Organic luminophores with luminescence enhancement in solid state have great potential for the development of functional materials. However, the understanding of the molecular interactions responsible for the macroscopic response is limited. Theoretical frameworks that provide mechanistic explanations and quantitative predictions are important for the understanding of solid-state luminescence enhancement.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)