Article
Chemistry, Multidisciplinary
Shi-Ping Wang, Yu Wang, Fang-Yi Chen, Hai-Tao Wang, Fu-Kit Sheong, Fu-Quan Bai, Hong-Xing Zhang
Summary: The study evaluates the charge mobilities of a series of bis-1,3,4-oxadiazole derivatives using first-principles calculation, and discusses the impact of molecular overlap on charge mobility. It reveals that intermolecular distance and hole migration distance play crucial roles in achieving high electron mobility in pi stacking, while dihedral angle of anisotropy limits charge mobility in the herringbone arrangement. The correlation between crystal structure and charge mobility may assist experimental studies and improve the photoelectric conversion efficiency of organic semiconductor devices.
FRONTIERS IN CHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
Nakul Jain, Ramakant Sharma, Suhas Mahesh, Dhanashree Moghe, Henry J. Snaith, Seunghyup Yoo, Dinesh Kabra
Summary: This study combines the radiative limit and MCT models to analyze the voltage losses in organic solar cells (OSCs), investigating nine different donor-acceptor systems and establishing relationships between V-OC, Urbach energy, and interfacial disorder.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Huipeng Ma, Feng Lin, Shibo Cheng, Jin-Dou Huang
Summary: In this study, the electronic structures and conducting properties of BN-embedded perylene diimides (B2N2-PDIs) were systematically investigated. The substitution of C-C units with B-N units in the pi-electron core was found to significantly affect the reorganization energies, ionization potential, and electron affinity of the PDIs. It was also revealed that B2N2-PDIs have the potential to be developed as high-efficiency n-type organic semiconductor materials. Additionally, the three-dimensional angular resolution anisotropic mobility of 6-CH, 6-EH, and 6-DIPP was simulated for the first time, and their charge carrier-transport properties were characterized.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Tiago de Sousa Araujo Cassiano, Leonardo Evaristo de Sousa, Ricardo Gargano, Pedro Henrique de Oliveira Neto
Summary: This study calculated the reorganization energies of 15 molecules relevant to photosynthesis using a reliable DFT-based approach. The results showed that tuning the functional's long-range parameter decreased the reorganization energy, but the vibrational effects of the molecules produced distributions of the reorganization energy, affecting charge transfer rates by up to one order of magnitude.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Tingbo Zhang, Yehui Zhang, Xianghong Niu, Qian Chen, Jinlan Wang
Summary: In this study, the carrier dynamics of TMD heterostructures with common chalcogen vacancies were systematically explored through nonadiabatic molecular dynamics simulations. It was found that chalcogen vacancies induce defect states as recombination centers, and the locations of defect states in different sublayers are dependent on work function. By repairing the defects of sublayers with a high work function, the adverse effect of vacancies can be eliminated and the photogenerated carrier lifetime can be improved.
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
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
Kangying Cao, Shiwei Yin, Yun Wang
Summary: This study investigates the hole mobilities of metalated phthalocyanine molecular crystals using the Marcus electron transfer theory coupled with quantum-mechanics calculations. The impact of metals on the molecular orbitals is discussed, and temperature-dependent mobilities are rationalized by considering intermolecular interactions. The results reveal that the central metal atoms have limited effects on the properties of phthalocyanines, and weak intermolecular interactions are mainly responsible for the notable temperature-dependent conductivity. This discovery can contribute to the molecular design of novel phthalocyanine-based electronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Spectroscopy
Shi-Ping Wang, Xin-Zhao Wu, Si-Min Kong, Fu-Quan Bai, Hong-Xing Zhang
Summary: This study investigates the influence of surrounding charge on the photophysical properties of crystalline Ir(III) complexes through computational calculations. By studying crystalline complexes, a more comprehensive understanding of the electronic structure and excited state properties of molecular materials can be obtained.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Multidisciplinary
Yu Shan, Jiawei Wang, Zean Guo, Dongyang Liu, Ying Zhao, Nianduan Lu, Ling Li
Summary: Molecular doping is an effective method to improve the electrical-transport performances in organic field-effect transistors (OFETs). In this study, robust transconductance enhancements are achieved in OFETs through surface molecular doping using van der Waals epitaxially growing crystalline single crystals.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Yu-Chen Wei, Liang-Yan Hsu
Summary: This article demonstrates that quantum electrodynamic (QED) effects can significantly enhance the rate of electron transfer (ET) without the use of cavities. By incorporating the effect of infinite one-photon states into Marcus theory and introducing the concept of electron transfer overlap, the study provides new insights into the involvement of cavity-free QED effects in ET reactions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Illia E. Serdiuk, Michal Monka, Karol Kozakiewicz, Beata Liberek, Piotr Bojarski, Soo Young Park
Summary: TADF is a widely investigated phenomenon with a lack of a model describing basic photophysical parameters of TADF emitters. Experimental and theoretical investigations have shown the importance of molecular vibrations in enabling efficient ISC and rISC, leading to a significant change in the current understanding of the TADF mechanism.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Multidisciplinary
Deshuang Tu, Jianyu Zhang, Yunxiao Zhang, Herman H. Y. Sung, Lijie Liu, Ryan T. K. Kwok, Jacky W. Y. Lam, Ian D. Williams, Hong Yan, Ben Zhong Tang
Summary: This study investigates the dependence of material structures and properties on molecular motions at the molecule and aggregate levels by designing and synthesizing luminogens with aggregation-induced emission (AIE). Experimental and theoretical analysis show that the active intramolecular motions at the excited state affect the structural conformations and emission of the molecules at single-molecule level, while the restriction of intramolecular motions in the nano/macroaggregate state leads to less twisted conformations with bright emission. Intermolecular motions in the macrocrystals of certain luminogens can be activated through external perturbations, allowing the crystals to undergo reversible deformation and exhibit excellent elastic performance.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Andrius Devizis, Andrius Gelzinis, Jevgenij Chmeliov, Matthias Diethelm, Laurynas Endriukaitis, Daniele Padula, Roland Hany
Summary: This study investigates the dynamics of charge generation in organic solar cells and finds that dissociation of thermalized CT states is the rate-limiting step, strongly dependent on the electric field. The yield of generated charges is temperature independent. The results propose a pathway for charge separation via carrier tunneling that has been overlooked.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Lingxia Xu, Yiwen Ji, Wenjing Wang, Luxia Wang, Kun Gao
Summary: This work theoretically clarifies the impact and quantitative correlations of acceptor molecule aggregation on energy/charge transfer dynamics in organic solar cells. The aggregation of acceptor molecules is shown to favor energy transfer while suppressing charge transfer, providing a direction for reducing voltage loss in OSCs by effectively converting donor excitation into acceptor excitation.
ORGANIC ELECTRONICS
(2022)
Article
Multidisciplinary Sciences
Marti Lopez, Kai S. Exner, Francesc Vines, Francesc Illas
Summary: MXenes, a new family of 2D carbides and nitrides, have shown promise in electrocatalysis. The surface terminations of MXenes play a crucial role in their electrocatalytic performance and can change depending on reaction conditions. Experimental determination of Pourbaix diagrams can be challenging, but first-principles studies provide reliable insights. This study provides Pourbaix diagrams for representative MXenes and discusses their implications for theoretical electrocatalysis studies and experiments.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Nanoscience & Nanotechnology
J. Alejandro De Sousa, Raphael Pfattner, Diego Gutierrez, Kilian Jutglar, T. Bromley Stefan, Jaume Veciana, Concepcio Rovira, Marta Mas-Torrent, Bruno Fabre, Nuria Crivillers
Summary: The preparation of monolayers based on an organic radical and its diamagnetic counterpart has been investigated on hydrogen-terminated silicon surfaces. The monolayers exhibit a characteristic diode behavior in solid-state metal/monolayer/semiconductor junctions, which is influenced by the electronic characteristics of the organic molecule. The presence of the radical significantly enhances the rectification ratio and photosensitivity of the junction.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Miguel Recio-Poo, Angel Morales-Garcia, Francesc Illas, Stefan T. T. Bromley
Summary: In this study, the interrelation between crystallinity, surface hydroxylation, and electronic structure in titania nanoparticles (NPs) was investigated using density functional theory-based calculations. The results showed that the local coordination environments of the atoms in annealed non-crystalline NPs became similar to those in faceted crystalline anatase NPs with increasing hydroxylation. Highly hydroxylated annealed NPs also exhibited similar electronic energy gaps and band edge orbital characters to crystalline anatase NPs. These findings suggest that the anatase crystal structure may not be essential for TiO2 NP applications, and crystal-like NPs could exist in other nanomaterials.
Article
Nanoscience & Nanotechnology
B. Moses Abraham, Oriol Pique, Mohd Aamir Khan, Francesc Vines, Francesc Illas, Jayant K. Singh
Summary: Fusing high-throughput quantum mechanical screening techniques with modern artificial intelligence strategies has the potential to revolutionize catalyst discovery. In this study, this strategy was applied to identify key descriptors for CO2 activation on two-dimensional transition metal (MXenes) carbides/nitrides. Machine learning models were developed and the random forest regressor scheme exhibited the best predictive performance with mean absolute errors of 0.16 ± 0.01 and 0.42 ± 0.06 eV for training and test data sets, respectively. Key descriptors for CO2 activation were identified as d-band center (ε(d)), surface metal electronegativity (χ(M)), and valence electron number of metal atoms (M (V)).
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Eleonora Romeo, Maria Fernanda Lezana-Muralles, Francesc Illas, Federico Calle-Vallejo
Summary: The electrocatalytic reduction of oxidized nitrogen compounds (NOx) is important for rebalancing the nitrogen cycle. This study explores the use of catalytic matrices to extract features of active transition metal catalysts for NO electroreduction. The matrices reveal that active catalysts stabilize *NHO over *NOH and have undercoordinated sites, indicating their potential in NOx electroreduction.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Marti Lopez, Kai S. Exner, Francesc Vines, Francesc Illas
Summary: Both experimental and theoretical studies have shown that the MXene family has promising capabilities for the hydrogen evolution reaction (HER). However, the theoretical approach has relied on thermodynamic descriptors, while experimental studies have focused on kinetic information. This study aims to bridge the gap between theory and experiments by exploring HER pathways on V2C (0001) MXene and constructing free-energy diagrams to simulate Tafel plots. The results suggest that the V2C-H surface is kinetically favorable for the HER.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Isaac Alcon, Jordi Ribas-Arino, Iberio de P. R. Moreira, Stefan T. Bromley
Summary: Two-dimensional conjugated polymers (2DCPs) are organic 2D materials composed of arrays of carbon sp(2) centers connected by pi-conjugated linkers, and they are gaining attention for their potential applications in device technologies. In this study, we use first-principles calculations to predict the electronic and magnetic properties of a new class of hexagonally connected neutral mixed-valence 2DCPs. We find that these materials exhibit emergent superexchange-mediated antiferromagnetic interactions, making them a highly promising platform for the realization of all-organic quantum materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Miquel Lopez-Suarez, Genis Lleopart, Raul Morales-Salvador, Iberio de P. R. Moreira, Stefan T. Bromley
Summary: In this study, the mechanical and electronic response of sp(2)-based two-dimensional materials under in-plane compression was investigated using first principles density functional theory-based calculations. It was found that two carbon-based graphynes, alpha-graphyne and gamma-graphyne, exhibit out-of-plane buckling under modest in-plane biaxial compression. This buckling is energetically more stable than in-plane scaling/distortion and significantly reduces the in-plane stiffness of the materials. Moreover, the buckling also leads to in-plane auxetic behavior and modulates the electronic band gap.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Chemistry, Physical
Adrian Tamayo, Angel Campos-Lendinez, Jose Munoz, Nuria Crivillers, Marta Mas-Torrent
Summary: A robust electrolyte-gated organic field-effect transistor (EGOFET) that can respond to pH in the range of 1-10 is reported. The sensor uses the pH-dependent supramolecular host-guest complexation of imidazole/beta-cyclodextrin to achieve response to different pH substances.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Pablo Lozano-Reis, Hector Prats, Ramon Sayos, Francesc Illas
Summary: The reverse water-gas shift (RWGS) reaction on a bifunctional catalyst is studied using a combination of density functional theory (DFT) calculations, statistical thermodynamics, and kinetic Monte Carlo (kMC) simulations. The limitations of DFT predictions in including the effect of coverage of surface species are evident, as they do not match the outcome of kMC simulations. However, the kMC simulations show remarkable agreement with experimental data, demonstrating their ability to accurately describe the complex chemistry of the RWGS reaction on a bifunctional catalyst.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Physical
Elena Remesal, Angel Morales-Garcia, Francesc Illas
Summary: Through density functional theory-based calculations, we found that interstitial N doping promotes the formation of oxygen vacancies and leads to a more significant reduction in the energy gap compared to N substitution of oxygen atoms.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Adrian Tamayo, Jose Munoz, Carme Martinez-Domingo, Marta Mas-Torrent
Summary: In this article, we propose a new method to fabricate electrolyte-gated organic field-effect transistor (EGOFET) sensors using magnetic carbon-paste gate electrodes, which can be polished and re-used after each measurement. High sensitivities and low limits of detection are achieved, demonstrating the potential of EGOFETs as versatile sensing platforms.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Sascha T. Zeegers, Joan Marinoso Guiu, Francisca Kemper, Jonathan P. Marshall, Stefan T. Bromley
Summary: Quantum chemical calculations are used to obtain the mid-infrared optical properties of silicate nanoparticles, and a model is developed to predict the spectral appearance of mixtures of bulk and nanoparticle silicates. The predictions suggest that the James Webb Space Telescope (JWST) can detect 3-10% nanosilicate content with its mid-IR instrument (MIRI).
FARADAY DISCUSSIONS
(2023)
Article
Materials Science, Multidisciplinary
Angel Campos-Lendinez, Jose Munoz, Nuria Crivillers, Marta Mas-Torrent
Summary: By combining redox molecules and quantum dots, a robust and versatile electrochemical fluorescence switch has been developed, showing great potential in sensing and information storage applications.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Chemistry, Physical
Nestor Garcia-Romeral, Angel Morales-Garcia, Francesc Vines, Iberio de P. R. Moreira, Francesc Illas
Summary: A systematic computational study was conducted to investigate the electronic ground state nature and properties of M2C MXenes. The results revealed diverse conductivity and spin configurations for different MXenes, providing valuable insights for understanding and designing MXene materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
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)