Article
Chemistry, Inorganic & Nuclear
Abinash Pradhan, Saroj L. Samal
Summary: Antimony substitution in (EA)(3)Bi2-2x Sb2x I9 caused a structural transition from the 0D hexagonal phase containing isolated [M2I9](3-) (M = Bi/Sb) units to the orthorhombic phase containing infinite 1D chains of [(Bi/Sb)(2)I-9 (3-)]. The exploration of these new phases and understanding their properties is crucial in the development of materials for solar cell applications.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Ceramics
Hao Zhao, Baoyin Xu, Zhanhui Ding, Yanfeng Xue, Jing Yang, Wei Zhao, Yongfeng Li, Bin Yao, Hongdong Li, Yucheng Lan
Summary: By fabricating porous structures, the thermal conductivity of Bismuth telluride was reduced, leading to improved thermoelectric properties. The study showed that porous (Bi,Sb)2Te3 materials with increased porosity and pore size had significantly lower thermal conductivity. This method of preparing porous thermoelectric materials has potential for enhancing thermoelectric performances.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
V. V. Romaka, L. Romaka, A. Horyn, Yu Stadnyk
Summary: The interaction of Yttrium and Thulium with Nickel and Antimony was studied at 870 K in the whole concentration range, resulting in the formation of several ternary compounds. The electrical resistivity and Seebeck coefficient of the YNiSb and TmNiSb half-Heusler compounds were measured and calculated, showing their behavior as doped and compensated semiconductors.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Multidisciplinary Sciences
Jingxuan Ding, Tyson Lanigan-Atkins, Mario Calderon-Cueva, Arnab Banerjee, Douglas L. Abernathy, Ayman Said, Alexandra Zevalkink, Olivier Delaire
Summary: The study reveals that the low lattice thermal conductivity of Mg3X2 compounds originates from specific phonons, enabling a threefold tuning in kappa(l) by enlarging the scattering phase-space.
Article
Chemistry, Multidisciplinary
Qi Gong, Guiling Zhang
Summary: This study investigates the electronic structures and stability of organic-group functionalized antimony and bismuth monolayers. The results show that these materials have a large electronic band-gap and nontrivial topology, making them suitable for spintronic devices based on the quantum spin Hall effect at room temperature.
Article
Chemistry, Multidisciplinary
Dan-Dong Wang, Xin-Gao Gong, Ji-Hui Yang
Summary: This study reports an unusual interlayer coupling mechanism in Cu-based ternary chalcogenides, where the coupling between the conduction band minimum and the valence band maximum in different layers leads to an increase in the band gap with increasing layers, contrary to the conventional trend.
Article
Chemistry, Physical
K. H. Lee, Y. -M. Kim, C. O. Park, W. H. Shin, S. W. Kim, H. -S. Kim, S. -I. Kim
Summary: The study manipulates thermal transport properties through defect engineering and investigates the individual and cumulative contributions of different defect structures in reducing lattice thermal conductivity. The study elucidates the interactive role of multiple defect structures in reducing lattice thermal conductivity.
MATERIALS TODAY ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Masayuki Ochi, Kazuhiko Kuroki
Summary: We theoretically investigate defect formation energies in LaOXS2 (X = Sb, Bi) using first-principles calculation. Oxygen vacancy is found to be relatively stable, with higher formation energy in X = Sb than in X = Bi. An interesting feature of X = Sb is the increased stability of in-plane sulfur atom vacancy compared to X = Bi, due to the formation of an Sb2 dimer and electron occupation of impurity energy levels. Cation defects and anion-cation antisite defects have positive formation energies under the chemical equilibrium condition. Fluorine likely replaces oxygen, with negative defect formation energy for both X = Sb and Bi, but significantly higher for X = Sb. Our study clarifies the stability of several point defects and suggests enhanced in-plane structural instability in X = Sb, possibly causing structural changes due to in-plane point defects.
Article
Chemistry, Multidisciplinary
Stanislav I. Sadovnikov, Maksim G. Kostenko, Aleksandr I. Gusev, Aleksey V. Lukoyanov
Summary: In this study, the evolutionary algorithm was used for the first time to perform a broad search for low-temperature Ag2S phases of silver sulfide. It was found that the formation of low-symmetry Ag2S phases is energetically most favorable. The mechanical stability and electronic state densities of these predicted Ag2S phases were also calculated. These findings indicate the possibility of synthesizing new silver sulfide phases with improved properties.
Article
Materials Science, Multidisciplinary
K. Kihou, H. Kunioka, H. Nishiate, C. H. Lee
Summary: A low-cost synthesis procedure was established for Y-doped Mg-3(Sb,Bi)(2) that can be easily scaled up for mass production. Samples of Mg3+delta YxSb1.5Bi0.5 were synthesized via a melting method and the sample Mg3.3Y0.02Sb1.5Bi0.5 exhibited the highest dimensionless figure-of-merit (ZT) of 1.16 at T = 759 K.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Chemistry, Physical
Su-Hwan Go, Dae-Su Kim, Jae-Min Eum, Ho-Sung Shin, Seok-June Chae, Sun-Woo Kim, Eun-Ji Kim, Jong-Un Woo, Sahn Nahm
Summary: Fe2O3-containing 0.96(K0.5Na0.5)(Nb0.93Sb0.07)-(0.04-x)CaZrO3-x(Bi, Ag)ZrO3 piezoceramics fabricated at 1090 degrees C in the range of 0.0 <= x <= 0.04 exhibit an ideal R-O-T multi-structure and nanodomains, leading to an extremely high piezoelectric constant of 680 +/- 10 pC/N.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
N. Prudhvi Raju, Saurav Lahiri, R. Thangavel
Summary: This study investigates the structural, electronic, and optical properties of a group of quaternary chalcogenide 2D-layered ACu(2)BS(3) compounds using first-principles calculations. The results reveal the potential applications of these compounds, especially the alkali-metal Na+ compounds.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Muge Shele, Fei-Yan Qi, Xin-Yu Tian, Yong-Sheng Bao, Menghe Baiyin
Summary: Three organic-decorated quaternary TM-Cd-Sb-Se compounds were prepared and characterized by X-ray diffraction and other techniques in this study, revealing their structures and properties such as absorption spectra, band gaps, and luminescent properties. The thermal stability of these compounds was also evaluated using thermogravimetric and differential scanning calorimetry.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Yali Liu, Yang Geng, Yubo Dou, Xuelian Wu, Lipeng Hu, Fusheng Liu, Weiqin Ao, Chaohua Zhang
Summary: This study presents a facile melting-sintering approach to realize n-type Mg-3(Bi, Sb)2 alloys through an Mg compensating strategy, which improves their preparation conditions and thermal stability, thereby enhancing their thermoelectric performance and potential for large-scale applications.
Article
Thermodynamics
Aixian She, Yinchang Zhao, Jun Ni, Sheng Meng, Zhenhong Dai
Summary: In this work, the thermal transport properties of ternary zintl compound KXY were systematically studied using self-consistent phonon theory combined with compressive sensing technology and the Boltzmann transport equation. The effects of quartic anharmonic induced phonon renormalization and 4-phonon scattering on the results were fully considered. Vibrational mode visualization revealed that the anomalous contribution of optical phonons to lattice thermal conductivity in KCaBi originated from high-speed out-of-phase vibrations of Ca atoms. The microscopic mechanism of heat transport was analyzed from the perspective of atomic bonding combined with the results of group velocity, scattering rate, Gru center dot neisen parameter, mean free path, etc. Additionally, the mechanical properties in KXY were verified and predicted through calculation. (c) 2023 Elsevier Ltd. All rights reserved.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Multidisciplinary
Andres Camilo Garcia-Castro, Yanjun Ma, Zachary Romestan, Eric Bousquet, Cheng Cen, Aldo H. Romero
Summary: The discovery of room-temperature multiferroic orders in multi-anion SrNbO3-xNx thin films reveals a new design strategy for multiferroism via multi-anion engineering. The findings not only expand the pool of available multiferroic materials but also shed light on the potential for energy-efficient electrical control of magnetism through strong correlations between different material degrees of freedom.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Amir Eskanlou, Qingqing Huang, Yann Foucaud, Michael Badawi, Aldo H. Romero
Summary: The flotation of fluorapatite is influenced by dissolved lattice metal ions, particularly Al3+ and Mg2+, impacting the adsorption of collector molecules on its surface and influencing selectivity. A multiscale approach involving various techniques has been developed to better understand these interactions. Fatty acid exhibits a stronger interaction with the bare apatite surface compared to hydroxamates, with both Al3+ and Mg2+ ions beneficial for its adsorption. In the presence of Al3+, a stronger collector-apatite interaction is observed for octanohydroxamic acid, while Mg2+ leads to an improved interaction for both fatty acid and hydroxamates.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Travon Cooman, Tatiana Trejos, Aldo H. Romero, Luis E. Arroyo
Summary: This study explored the use of machine learning algorithms to classify compounds, and demonstrated high accuracy in the experiments. Incorporating machine learning algorithms in portable Raman instruments can improve the detection accuracy of unknown substances.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Hai-Chen Wang, Jonathan Schmidt, Miguel A. L. Marques, Ludger Wirtz, Aldo H. Romero
Summary: We propose a symmetry-based systematic approach to explore the variety of two-dimensional materials. By using a 'combinatorial engine', we are able to construct candidate compounds based on their structural positions and combinations of chemical elements. We discover a wide range of two-dimensional materials, covering different stoichiometries and exhibiting polymorphism. Machine learning techniques are then employed to accelerate the exploration of the chemical space of two-dimensional materials. Our approach reveals around 6500 new compounds that were not present in previous databases.
Article
Materials Science, Multidisciplinary
Yao-Wen Yeh, Sobhit Singh, Guangming Cheng, Nan Yao, Karin M. Rabe, David Vanderbilt, Philip E. Batson, Long Pan, Guofeng Xu, Shiyou Xu
Summary: In this study, the bonding state of calcium carbonate, a crucial building component in organisms, specifically the polymorphs calcite and aragonite, was characterized using valence (low-loss) electron energy loss spectroscopy. The difference in the Ca M23 edge, originating from 3p to 3d states, was found to align with the changes in Ca-O bonds in the two polymorphs. Surprisingly, the measured Ca M23 edge demonstrated qualitative agreement with the calculated partial density of states (PDOS) of Ca-d states, in contrast to the L edges (from 2p to 3d states) heavily influenced by atomic multiplet effect (spin-orbit coupling). These findings indicate that PDOS could potentially be utilized in interpreting the M23 edge of lighter 3d transition metals.
Article
Chemistry, Physical
Hai-Chen Wang, Ahmad W. Huran, Miguel A. L. Marques, Muralidhar Nalabothula, Ludger Wirtz, Zachary Romestan, Aldo H. Romero
Summary: In this study, we investigate the structure and properties of two-dimensional noble metal chalcogenides. We find that they can form a unique geometric lattice structure in the two-dimensional plane and exhibit semiconductor behavior. Among them, Ag2Se is considered the most stable compound with a small band gap. We also observe strong excitonic effects, which may have implications for the application of these materials in optoelectronic devices.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
E. Triana-Ramirez, W. Ibarra-Hernandez, A. C. Garcia-Castro
Summary: Magnetic antiperovskites exhibit chiral noncollinear antiferromagnetic ordering and possess remarkable properties such as negative thermal expansion and anomalous Hall effects. However, the electronic structure details related to oxidation states and octahedral center's site effects are still limited. In this study, we investigate the nitrogen site effects on the structural, electronic, magnetic, and topological properties of antiperovskites using theoretical calculations based on density-functional theory. We find that nitrogen vacancy enhances the anomalous Hall conductivity and maintains the chiral Gamma(4g) antiferromagnetic ordering. Additionally, we analyze the oxidation states of Ni- and Mn-sites through Bader charges and electronic structure analysis, revealing negative and positive oxidation states respectively, which is expected in antiperovskites to achieve charge neutrality.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Medicine, Legal
Meghan Prusinowski, Pedram Tavadze, Zachary Andrews, Logan Lang, Divyanjali Pulivendhan, Cedric Neumann, Aldo H. Romero, Tatiana Trejos
Summary: Physical fit is a significant observation in forensic analysis of trace evidence, indicating a strong association between two items. To address time-consuming and biased human analysis, a data analysis algorithm incorporating mutual information and decision tree was developed. The algorithm achieved over 90% accuracy and improved true positive rate for most duct tape subsets. However, caution is advised as false positives were observed in certain scenarios. The study also analyzed the accuracy of physical fit identification with partial sample lengths available, showing acceptable results with at least 35% of the sample length present.
JOURNAL OF FORENSIC SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Mauro Fava, William Lafargue-Dit-Hauret, Aldo H. Romero, Eric Bousquet
Summary: From first-principles calculations, we investigate the control of spin-orbit interaction (SOC) in crystalline solids using the ferroelectric material Pb5Ge3O11 as a model. We find that the SOC has a strong effect on the structural energy landscape by deepening the ferroelectric double well. We also discover a unique cavity state with a sizable spin splitting and topologically protected crossing of bands. Moreover, we demonstrate the robustness of the ferroelectric properties and significant SOC effects under n-type doping.
Article
Materials Science, Multidisciplinary
D. Torres-Amaris, A. Bautista-Hernandez, Rafael Gonzalez-Hernandez, Aldo H. Romero, A. C. Garcia-Castro
Summary: In this study, we investigated the effect of epitaxial strain imposed within the (111) plane on the conductivity and Berry curvature of antiferromagnetic manganese-based nitride antiperovskites. We found that compression significantly enhances the anomalous Hall conductivity, while tension dramatically reduces it. This suggests that strain can act as a control mechanism for anomalous transport phenomena.
Article
Materials Science, Multidisciplinary
Shang Ren, Hongbin Yang, Sobhit Singh, Philip E. Batson, Eric L. Garfunkel, David Vanderbilt
Summary: The electronic structure of Humble defects in Ge and Ge0.8Si0.2 is studied using first-principles calculations. Core-hole effects are found to be essential in reproducing the observed spectra. Humble defects are shown to enlarge the electronic band gap, and the use of hybrid functionals for a better description of the band gap is discussed.
Article
Materials Science, Multidisciplinary
Hengzhou Liu, M. Tuan Trinh, Eleanor M. Clements, Deepak Sapkota, Ling Li, Zachary Romestan, Soumya Bhat, Varun Mapara, Arup Barua, Samuel Langelund Carrera, Manh-Huong Phan, Dario Arena, Hariharan Srikanth, David Mandrus, Aldo H. Romero, Denis Karaiskaj
Summary: This study shows that magnetism in the chiral helimagnet Cr1/3NbS2 can be induced by an ultrafast optical pulse. The laser pulse excitation leads to a phase transition from the chiral helimagnetic phase to a chiral conical helimagnetic phase. The mechanism behind this observation is further explained through ab initio density functional calculations and the resonant magnon-phonon coupling.
Article
Materials Science, Multidisciplinary
Bishnu Karki, Bishnu Prasad Belbase, Gang Bahadur Acharya, Sobhit Singh, Madhav Prasad Ghimire
Summary: This study investigates the role of hydrostatic pressure in the electronic structure of Mo0.5W0.5Te2 in the Td and 1T'' phases, showing changes in the distribution of Weyl points under pressure and structural phase transitions. The results suggest a complex evolution of Weyl points with pressure, with different behaviors in the Td and 1T'' phases.
Article
Materials Science, Multidisciplinary
Sabine N. Neal, Sobhit Singh, Xiaochen Fang, Choongjae Won, Fei-ting Huang, Sang-Wook Cheong, Karin M. Rabe, David Vanderbilt, Janice L. Musfeldt
Summary: In this study, we investigated the properties of a two-sublattice ferroelectric material, CuInP2S6, by measuring its infrared and Raman scattering response across the ferroelectric and glassy transitions. Our findings, supported by symmetry analysis, phase stability calculations, and lattice dynamics, revealed the displacive character of the material, as well as the presence of two ferroelectric variants with opposite polarizations. We also observed a poorly understood relaxational or glassy transition below the ferroelectric transition temperature, characterized by subtle peak shifting and activation of low frequency modes.
Article
Materials Science, Multidisciplinary
Hongbin Yang, Shang Ren, Sobhit Singh, Emily M. Turner, Kevin S. Jones, Philip E. Batson, David Vanderbilt, Eric Garfunkel
Summary: A {001} planar defect was discovered in SiGe nanopillars, with the structure matching the Humble defect model proposed for diamond. The lowest energy variant of the Humble structure was found to be consistent with scanning transmission electron microscope images. The pillar composition was analyzed using electron energy loss spectroscopy, hinting at the formation process of the defect.
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)