Article
Chemistry, Physical
Yinguo Zhou, Lei Zhang, Kai Zhou
Summary: In this study, a commercially available perylene dye, PTCDA, was introduced between the halide perovskite layer and the TiO2 layer to improve the photoelectrochemical properties of the CH3NH3PbI3/TiO2 film in aqueous solution. The addition of the perylene dye led to a doubling of the photocurrent value compared to the bare perovskite-based film in aqueous solution. First-principles calculations revealed stable adsorption of the dye molecule on the perovskite substrate and different interactions depending on the surface terminations of the perovskite, providing insights for dye-sensitized halide perovskite materials in optoelectronic applications.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Bing Li, Naiyun Tang
Summary: Density functional theory (DFT) calculations were used to investigate the effects of doping Zr, Sn, Pb, Si, and Pt atoms into the Ti vacancy of TiO2. The results showed that the band gap of TiO2 was changed by the doping, leading to indirect-direct band gap transition. The analysis of the optical properties revealed that the thin crystal structure achieved strong absorption of light energy, which is beneficial for improving the photoelectric conversion efficiency.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Shanmuganathan Venkatesan, Yun-Yu Chen, Hsisheng Teng, Yuh-Lang Lee
Summary: This study demonstrates a quick dye adsorption process using electrochemical methods, reducing the fabrication time of dye-sensitized solar cells. The electrodes prepared using constant potential methods show high performance in DSSCs with high efficiencies and low dark current densities.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Pernilla Helmer, Joseph Halim, Jie Zhou, Roopathy Mohan, Bjorn Wickman, Jonas Bjork, Johanna Rosen
Summary: This study investigates the termination composition and material properties of Mo4/3B2-xTz from both theoretical and experimental perspectives. It is found that Mo4/3B2-xTz is dynamically stable and can exhibit semiconducting, semimetallic, or metallic behavior depending on the combination of different terminations. The approximate chemical formula of a freestanding film of boridene is determined as Mo1.33B1.9O0.3(OH)(1.5)F-0.7. Furthermore, Mo4/3B2-xTz shows high catalytic performance for the hydrogen evolution reaction.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Fengjuan Miao, Fuchen Chu, Bingcheng Sun, Bairui Tao, Peng Zhang, Yu Zang, Paul K. Chu
Summary: This study presents the design and fabrication of a photoanode composed of Au/SnS/TiO2 sensitized with natural dye for dye-sensitized solar cells (DSSCs). By calcination, a layer of spherical nano-TiO2 is prepared, and a layer of nano-SnS is deposited on the TiO2 photoanode using the continuous ion layer adsorption reaction (SILAR). The sensitized Au nanoparticles exhibit enhanced localized surface plasmon resonance (LSPR) effects and electron trapping ability, resulting in improved electron mobility and reduced electron recombination in the DSSC.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
T. Yadav, E. Shakerzadeh, A. K. Vishwkarma, Pramod K. Singh, A. Pathak, S. Chakroborty, F. P. Pandey, S. Moharana, R. Kumar
Summary: This study investigates the adsorption mechanism of histamine on the surfaces of pure and doped fullerenes, revealing that doped fullerenes with boron and silicon are more sensitive to histamine adsorption compared to pure fullerenes. The electrical conductivity of pure fullerenes remains nearly constant after histamine adsorption, while doping with boron and silicon leads to an increase in electrical conductivity.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Yusuf Zuntu Abdullahi, Abdullahi Lawal, Thong Leng Lim, Sohail Ahmad
Summary: The ground state properties of RuTe2 sheet were studied under different external factors, atomic substitutional doping, and chemical functionalization using density functional theory (DFT) and DFT+Hubbard U. It was found that while RuTe2 and RuSTe sheets exhibit nonmagnetic semiconducting properties, Mn-RuTe2 sheet shows ferromagnetic metal characteristics. The band-gap of RuTe2 sheet can be tuned under applied mechanical strain, and the Janus RuSTe sheet improves carrier mobility compared to RuTe2 sheet.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Engineering, Chemical
Juan Zhang, Jung Keun Cha, Xiuting Luo, Eun Ji Cho, Ji Hoon Kim, Soo Hyung Kim
Summary: This study aims to enhance the rapid manufacturing of high-efficiency dye-sensitized solar cells (DSSCs). By using an aerosol impactor, the adsorption of dyes on TiO2 nanoparticles is accelerated, and the photovoltaic characteristics of DSSCs are improved by assembling photoelectrodes with bilayered TiO2 thin films.
ADVANCED POWDER TECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Jiaojiao Chen, Tao Shen, Hongchen Liu
Summary: The study found that the stability and optical performance of vacancy defect graphene and Nd-doped graphene improved after titanium adsorption. Titanium adsorption can enhance the absorption and reflection of graphene in the low-energy region, providing a new approach for the future application of graphene-reinforced matrix composites in optoelectronic equipment.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Physical
Adel Daoud, Ali Cheknane, Afak Meftah, Jean Michel Nunzi, Hikmat S. Hilal
Summary: Maximizing dye adsorption onto semiconductor surfaces is crucial for improving the performance of n-type dye-sensitized solar cells (n-DSSCs) based on dye@ZnTiO3. The polarity of the solvent used in loading merocyanine dye (MC-540) onto ZnTiO3 film electrodes is investigated for the first time. Water, a highly polar solvent, exhibits the highest dye adsorption energy and leads to the highest cell performance compared to organic solvents.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Physics, Condensed Matter
Xiangjiang Xiao, Jielei Tu, Zuming Liu, Jiahao Wu, Lei Liu
Summary: The structural and photoelectric properties of (Nb, Ta) codoped anatase TiO2 were investigated using first-principles calculations based on density functional theory and the Hubbard U correction. The results showed that the (Nb, Ta) codoping induced hybridized states, resulting in the n-type metallic characteristics and increased conductivity of Ti-0.Nb-875(0).0625Ta0.0625O2(I) compared to Ti-0.Nb-9375(0).O-0625(2). The distance between Nb and Ta atoms and the Nb doping concentration were found to affect the conductivity and mobility of the material. Additionally, (Nb, Ta) codoped anatase TiO2 exhibited shifts in the absorption edges towards the ultraviolet region and high transmittance due to its low absorption and reflection of visible light.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Yongliang Yong, Ruilin Gao, Xiaobo Yuan, Zijia Zhao, Song Hu, Yanmin Kuang
Summary: The study showed that Li decoration on the C7N6 monolayer has positive effects, increasing the adsorption strength of toxic gases and altering electronic properties, making it suitable for gas sensing and capturing materials.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Ikhtiar Ahmad, Rashida Jafer, Syed Mustansar Abbas, Nisar Ahmad, Ata-ur-Rehman, Javed Iqbal, Shahid Bashir, Ammar A. Melaibari, Muhammad Haleem Khan
Summary: In this study, cobalt-reduced graphene oxide co-doped TiO2 nanoparticles were synthesized to enhance the efficiency of dye-sensitized solar cells (DSSCs). The newly synthesized material showed improved photovoltaic properties, with higher short circuit current density and overall power conversion efficiency.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
G. Arthi, Rajiv Selvam, C. Muthamizhchelvan, Y. Hayakawa, Sankar Ganesh Ramaraj
Summary: The efficiency of DSSCs can be improved by using one-dimensional TiO2 nanostructured thin film photoanode materials. In this study, a 1D thorn-like nanostructure was synthesized as a photoanode in the DSSCs using the hydrothermal method. The influence of reaction time on the morphological, structural, and optical properties of the TiO2 nanostructures was investigated.
Article
Materials Science, Multidisciplinary
Bandana Ranamagar, Isaac Abiye, Fasil Abebe
Summary: The Rhodamine-6G derivative Rhd and its metal complexes with aluminum and chromium ions were synthesized and characterized using UV-vis and fluorescence spectroscopy. Dye-sensitized solar cells (DSSCs) were fabricated with Rhd and the metal complexes, and their solar-to-electric power efficiencies were determined through current-density measurements and Electrochemical Impedance Spectroscopy (EIS). The Rhd and Cr3+-sensitized solar cell showed the highest solar to electric power efficiency at 0.16%.
Article
Chemistry, Physical
Jonathan Warby, Fengshuo Zu, Stefan Zeiske, Emilio Gutierrez-Partida, Lennart Frohloff, Simon Kahmann, Kyle Frohna, Edoardo Mosconi, Eros Radicchi, Felix Lang, Sahil Shah, Francisco Pena-Camargo, Hannes Hempel, Thomas Unold, Norbert Koch, Ardalan Armin, Filippo De Angelis, Samuel D. Stranks, Dieter Neher, Martin Stolterfoht
Summary: Perovskite semiconductors are an attractive option in photovoltaic technology due to their exceptional properties. However, the nonradiative recombination at the perovskite/organic electron transport layer junctions limits the performance of single- and multijunction cells. This study reveals that the most significant contribution to the recombination loss occurs within the first monolayer of C-60 at the perovskite/C-60 interface. By reducing the surface coverage of C-60, the radiative efficiency of the bare perovskite layer can be maintained. These findings pave the way for improving the performance of perovskite solar cells.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Waldemar Kaiser, Damiano Ricciarelli, Edoardo Mosconi, Asma A. Alothman, Francesco Ambrosio, Filippo De Angelis
Summary: This study investigates the degradation mechanism and stability of tin-halide perovskites (THPs) in a water environment. The results show that THPs are more susceptible to dissolution in water compared to lead-based perovskites. Additionally, the study reveals that the success of THPs as photocatalysts can be attributed to the presence of hydrated amorphous surface layers that protect the inner structure from degradation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Damiano Ricciarelli, Waldemar Kaiser, Edoardo Mosconi, Julia Wiktor, Muhammad Waqar Ashraf, Lorenzo Malavasi, Francesco Ambrosio, Filippo De Angelis
Summary: Recent studies have shown that certain tin halide perovskites can be water-stable and active in photocatalytic hydrogen production. By comparing the reactivity of different compounds, it was found that the binding energy of electron polarons on the surface plays a crucial role in photocatalytic hydrogen reduction, and the interaction between A-site cation and halogen also influences the material's photoreactivity.
ACS ENERGY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Hayet Jellali, Rawia Msalmi, Hichem Smaoui, Slim Elleuch, Anowar Tozri, Thierry Roisnel, Edoardo Mosconi, Numa A. Althubiti, Houcine Naili
Summary: A one-dimensional ABX(3) hybrid perovskite material was synthesized and characterized. The material exhibited direct band-gap nature and showed cold white-light and blue-light emissions under different doping conditions. Moreover, the doping of specific ions allowed for the modulation of the band-gap energy and optical absorption properties.
MATERIALS RESEARCH BULLETIN
(2022)
Article
Humanities, Multidisciplinary
Thomas Schmitt, Francesca Rosi, Edoardo Mosconi, Ken Shull, Simona Fantacci, Costanza Miliani, Kimberly Gray
Summary: This study investigates the degradation of linseed oil caused by titanium dioxide (TiO2) in the presence of visible light. Through experimental and computational approaches, the researchers propose a possible mechanism for the degradation process, involving the generation of reactive oxygen species by TiO2 under visible light excitation.
Article
Nanoscience & Nanotechnology
Diletta Morelli Venturi, Maria Sole Notari, Roberto Bondi, Edoardo Mosconi, Waldemar Kaiser, Giorgio Mercuri, Giuliano Giambastiani, Andrea Rossin, Marco Taddei, Ferdinando Costantino
Summary: A novel Zr-IV-based perfluorinated metal-organic framework (PF-MOF) was synthesized under solvent-free conditions, and it was found that Zr-IV can replace Zr fumarate to change the framework structure. Furthermore, introducing perfluorinated linkers through postsynthetic exchange reactions can enhance the CO2 adsorption capacity, and solid-state density functional theory calculations provided insights into the thermodynamics of CO2 adsorption.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Edoardo Mosconi, Asma A. Alothman, Run Long, Waldemar Kaiser, Filippo De Angelis
Summary: Controlling the chemical properties of A-site cations in 2D metal halide perovskites (MHPs) and in 2D/3D assemblies is crucial for stable and efficient optoelectronic devices. This study rationalizes the chemical interactions of different classes of organic cations in 2D MHPs, emphasizing the potential enhancement in stability through hydrogen bonding within the organic framework. This observation may lead to the design of organic cations with stronger intermolecular interactions for increased stability in MHP-based devices.
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Lidia Romani, Andrea Speltini, Rossella Chiara, Marta Morana, Clarissa Coccia, Costanza Tedesco, Vincenza Armenise, Silvia Colella, Antonella Milella, Andrea Listorti, Antonella Profumo, Francesco Ambrosio, Edoardo Mosconi, Riccardo Pau, Federico Pitzalis, Angelica Simbula, Damiano Ricciarelli, Michele Saba, Maria Medina-Llamas, Filippo De Angelis, Lorenzo Malavasi
Summary: There is growing interest in using metal halide perovskites for heterogeneous catalysis. In this study, a Ge-based 2D perovskite material with intrinsic water stability is presented by engineering the organic cation. Through extensive experimental and computational results, it is shown that PhBz2GeBr4 and PhBz2GeI4, incorporating 4-phenylbenzilammonium (PhBz), exhibit relevant air and water stability. The creation of composites embedding graphitic carbon nitride (g-C3N4) demonstrates the effective charge transfer at the heterojunction between the two semiconductors, enabling light-induced hydrogen evolution in an aqueous environment by 2D Ge-based perovskites.
CELL REPORTS PHYSICAL SCIENCE
(2023)
Article
Chemistry, Physical
Ivan Soriano-Diaz, Eros Radicchi, Beatrice Bizzarri, Olivia Bizzarri, Edoardo Mosconi, Muhammad Waqar Ashraf, Filippo De Angelis, Francesca Nunzi
Summary: The outbreak of viral infectious diseases has led to the need for airborne droplet and surface disinfection strategies, which can be achieved through the use of photocatalytic semiconductors. These semiconductors can generate reactive oxygen species (ROSs) upon photon absorption, which have the potential to disrupt the lipidic membrane of coronaviruses and lead to pathogen death. Density functional theory calculations have been used to investigate the adsorption modes, energetics, and electronic structure of a reference phospholipid on anatase TiO2 nanoparticles, revealing a strong covalent binding and significant interfacial coupling.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Marta Morana, Waldemar Kaiser, Rossella Chiara, Benedetta Albini, Daniele Meggiolaro, Edoardo Mosconi, Pietro Galinetto, Filippo De Angelis, Lorenzo Malavasi
Summary: This study investigates the structure-emission property correlations in metal halide perovskites (MHPs) for the development of broadband emitters. The research focuses on a series of low-dimensional lead chloride perovskites containing ditopic aromatic cations. It reveals that the emission properties of the synthesized perovskites depend on the nature of the cation and halide, exhibiting both narrow and broad photoluminescence. Structural analysis shows a correlation between the rigidity of the ditopic cations and the distortions in lead halide octahedra. The theoretical calculations demonstrate that octahedral distortions play a pivotal role in the formation of self-trapped excitons, leading to broad emission and large Stokes shifts, along with the contribution of halide vacancies. The use of conventional octahedral distortion parameters effectively describes the trend of emission properties, providing valuable guidance for materials design.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Diego Sorbelli, Paola Belanzoni, Loriano Storchi, Olivia Bizzarri, Beatrice Bizzarri, Edoardo Mosconi, Leonardo Belpassi
Summary: The Energy Decomposition Analysis in combination with Natural Orbitals for Chemical Valence (EDANOCV) is a powerful tool for analyzing chemical bonds. However, the current implementation neglects spin-orbit coupling effects, limiting its applicability. In this study, we extend the method to include relativistic effects and demonstrate its correctness and stability in simple molecular systems. We also apply the method to analyze the metal-ethylene coordination bond in the group 6-element series to understand its behavior involving heavy and superheavy atoms.
Article
Energy & Fuels
Alberto Perrotta, Sara Covella, Francesca Russo, Fabio Palumbo, Antonella Milella, Vincenza Armenise, Francesco Fracassi, Aurora Rizzo, Silvia Colella, Waldemar Kaiser, Asma A. Alothman, Edoardo Mosconi, Filippo De Angelis, Andrea Listorti
Summary: The effective defect passivation of metal halide perovskite (MHP) surfaces through plasma-based dry processing is explored, revealing strong morphological modifications and selective removal of methylammonium moieties as responsible factors for improved solar cell performances. The interaction between different plasma chemistries and MHP thin films is comprehensively investigated, providing insights into the optochemical properties and morphology of the materials. The study highlights the challenges in optimizing O-2 plasma-based solutions for MHP-based devices, as deep-state traps induced by the formation of IO4- species are demonstrated and rationalized.
Article
Materials Science, Multidisciplinary
Giulia Giovilli, Benedetta Albini, Virginia Grisci, Sara Bonomi, Marco Moroni, Edoardo Mosconi, Waldemar Kaiser, Filippo De Angelis, Pietro Galinetto, Lorenzo Malavasi
Summary: Modulating the optical properties of lead-free defective perovskites, such as Cs3Sb2Br9, through mechanochemical synthesis, two novel alloying strategies of Sb/Bi and Br/I mixed systems have been explored. The alloyed Sb/Bi compositions showed an unexpected band gap bowing, resulting in lower absorption edges compared to pure compounds. Computational modeling suggests the presence of local aggregates as the source of this reduction in band gap. Further modulation of the optical properties was achieved through halide alloying, with a progressive red-shift observed by increasing iodide content. The study also confirmed full solubility at the solid state using diffraction and Raman spectroscopy. Overall, this study proposes and rationalizes doping strategies in the Cs3Sb2Br9 defective perovskite using sustainable synthetic procedure of mechanochemistry.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Leonardo Tensi, Luca Rocchigiani, Gabriel Menendez Rodriguez, Edoardo Mosconi, Cristiano Zuccaccia, Filippo De Angelis, Alceo Macchioni
Summary: The reaction mechanism of nicotine amide dinucleotide hydrogenation (NAD(+) to NADH) catalyzed by Cp*Ir(pyridine-2-sulfonamidate) complexes in the presence of phosphonic acid has been elucidated. The enhanced performance of these catalysts stems from the hemilability of the pyridine ligand, which is displaced during P-H bond activation and facilitates the generation of the metal-hydride intermediate. Experimental results are supported by DFT calculations showing the importance of hydrogen bonding interactions in the activation of phosphite anions. Direct comparison between the unsubstituted catalyst and the 6-aminopyridine-2-sulfonamidate derivative reveals the molecular origin of the latter's superior performance, paving the way for the intelligent design of better catalysts for NADH regeneration.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Waldemar Kaiser, Kashif Hussain, Ajay Singh, Asma A. A. Alothman, Daniele Meggiolaro, Alessio Gagliardi, Edoardo Mosconi, Filippo De Angelis
Summary: This study investigates the structural and electronic properties of grain boundaries in perovskite solar cells using ab initio calculations. The results show that the migration of iodine ions can facilitate the structural healing of grain boundaries, leading to reduced trap states and improved performance of the solar cells.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)