Article
Chemistry, Physical
Hyungjun Lee, Samuel Ponce, Kyle Bushick, Samad Hajinazar, Jon Lafuente-Bartolome, Joshua Leveillee, Chao Lian, Jae-Mo Lihm, Francesco Macheda, Hitoshi Mori, Hari Paudyal, Weng Hong Sio, Sabyasachi Tiwari, Marios Zacharias, Xiao Zhang, Nicola Bonini, Emmanouil Kioupakis, Elena R. Margine, Feliciano Giustino
Summary: EPW is an open-source software used for ab initio calculations of electron-phonon interactions and related materials properties. It efficiently computes electron-phonon coupling matrix elements and performs predictive calculations of temperature-dependent properties and phonon-assisted quantum processes. Recent developments include the addition of modules for calculating charge carrier mobility, phonon-mediated superconductivity, phonon-assisted indirect transitions, small and large polarons, and band structure renormalization. Examples and methodologies for each capability are provided.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Xiaoheng Yang, Dan Han, Hongzhao Fan, Man Wang, Mu Du, Xinyu Wang
Summary: The study calculates and investigates the lattice thermal conductivity of a two-dimensional oxocarbon monolayer, graphether, revealing its lower thermal conductivity compared to graphene. The anisotropy of thermal transport in graphether is attributed to factors such as phonon group velocity and lifetime. Furthermore, the research indicates a significant dependency of lattice thermal conductivities on system length.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Thermodynamics
Biao Wang, Xingchun Xu, Yurong He, Nikolay Rodionov, Jiaqi Zhu
Summary: This study investigated the effects of stress, temperature, isotope purity, and feature size on the thermal conductivity of diamond using a first-principles method. The sensitivity to size effects of the thermal conductivity of uniaxially strained diamond differed according to the scale. Isotope purification did not significantly affect the variation rule of the thermal conductivity of strained diamond.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Engineering, Electrical & Electronic
Wenya Zhai, Lanwei Li, Mengmeng Zhao, Qiuyuan Hu, Jingyu Li, Gui Yang, Yuli Yan, Chi Zhang, Peng-Fei Liu
Summary: Based on first-principles calculations, this study systematically investigates the phonon-limited thermal conductivities of Ba2ZnX2 materials. The results reveal that Ba2ZnSb2 exhibits low acoustic phonon group velocities, large Gruneisen parameters, short phonon relaxation time, low-lying optical modes, and strong optical-acoustic phonon couplings. These inherent phonon features greatly hinder heat transport ability and result in an ultralow thermal conductivity for Ba2ZnSb2.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Ding-Ming Huang, Xu Wu, Kai Chang, Hao Hu, Ye-Liang Wa, H. Q. Xu, Jian-Jun Zhang
Summary: Van der Waals (vdW) layered materials have rich novel physical properties, which strongly depend on their structures. The strain effects in a kind of vdW layered material of spiral antimonene grown on a germanium (Ge) substrate are studied. Spontaneous inter-layer twist and in-plane anisotropic strain are observed in scanning tunneling microscope (STM) measurements. The strain in the spiral antimonene can be significantly modified by STM tip interaction, leading to a variation in the surface electronic density of states (DOS) and a large modification in the work function, which may have potential applications in building up novel piezoelectric devices.
Article
Engineering, Electrical & Electronic
Arash Yazdanpanah Goharrizi, Ali Molajani Barzoki, Siegfried Selberherr, Lado Filipovic
Summary: The optimized geometry and electronic and transport properties of passivated edge armchair antimonene nanoribbons are investigated using ab initio calculations. It is found that the bandgap size can be modulated from 1.2 eV to 2.4 eV by reducing the width from 5 nm to 1 nm, due to quantum confinement. The study focuses on 5 nm wide nanoribbons due to their potential for fabrication and acceptable bandgap for electronic applications. Applying compressive and tensile strain results in a reduction of the bandgap and modulation of carrier mobility.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Physics, Multidisciplinary
Terumasa Tadano, Wissam A. Saidi
Summary: Understanding and predicting lattice dynamics in strongly anharmonic crystals is a longstanding challenge in condensed matter physics. In this study, a first-principles method is proposed to accurately predict the phonon spectrum with strong anharmonic broadening. The proposed method incorporates frequency renormalization effects by the bubble self-energy within the quasiparticle approximation. The results show that this method can accurately predict the phase transition temperature and phonon linewidth in anharmonic crystals.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Antonios M. Alvertis, Jonah B. Haber, Edgar A. Engel, Sahar Sharifzadeh, Jeffrey B. Neaton
Summary: In this study, a first-principles investigation was conducted on solid pentacene using density functional theory, the ab initio GW-Bethe-Salpeter equation approach, finite-difference, and path integral techniques. The research captured the formation of bound excitons, exciton-phonon coupling to all orders, and phonon anharmonicity. It was found that the zero-point nuclear motion of pentacene leads to uniformly strong localization, with additional localization provided by thermal motion only for Wannier-Mott-like excitons. Anharmonic effects drive temperature-dependent localization, and conditions under which highly delocalized excitons might emerge were explored.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Natalya S. Fedorova, Andrea Cepellotti, Boris Kozinsky
Summary: This study uncovers a new phenomenon where the electrical conductivity decreases with carrier concentration, the Seebeck coefficient reverses sign even at high doping, and the power factor exhibits an unusual second peak in materials with multiple bands crossing near the Fermi level. The origin and magnitude of this effect are explained, and general design rules for enhancing performance in thermoelectric materials are identified.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Physics, Multidisciplinary
Waleed Osman, Mohamed Saad, Medhat Ibrahim, Ibrahim Yahia, Hazem Abdelsalam, Qinfang Zhang
Summary: Finite antimonene nanoribbons were studied using density functional theory calculations. The effects of attaching chemical groups on the edges were investigated. The results show that the nanoribbons are semiconductors and the energy gap is slightly reduced by attaching chemical groups. Excitonic transitions due to quantum confinement were observed in the finite nanoribbons. Oxygen evolution shows better catalytic activity on the edges. Unmodified zigzag nanoribbons achieve a minimum overpotential of 0.38 V, making them excellent photocatalysts for water splitting.
Article
Physics, Multidisciplinary
Jinsoo Park, Jin-Jian Zhou, Yao Luo, Marco Bernardi
Summary: Developing a microscopic understanding of spin decoherence is crucial for advancing quantum technologies. In this study, the authors present a computational approach that unifies the modeling of two main sources of phonon-induced spin decoherence and enables accurate predictions of spin relaxation and precession in semiconductors. Their findings highlight the significant role of vertex correction in the electron spin dynamics in solids, providing insights for the development of spin-based quantum technologies.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Rene Contreras, Diego Celentano, Tengfei Luo, Zeyu Liu, J. O. Morales-Ferreiro
Summary: In this study, the in-plane thermal transport property of 2D NbSe2 was investigated using first principles calculation. The results showed that the thermal conductivity of NbSe2 at room temperature is 12.3 W/mK. Transverse acoustic phonons were found to dominate the lattice thermal transport, and electron contribution to the total thermal conductivity was observed to be anomalously small in this metallic phase. The results were consistent with experimental measurements and provided detailed information on thermal conductivity contribution from different phonon modes. This study is important for integrating NbSe2 in nanodevices where both electrical and thermal properties are critical, demonstrating its great potential for thermoelectric devices.
Article
Chemistry, Physical
Kai Liu, Zhao Liu, Jing Wang, Juntao Song, Ying Liu
Summary: A novel two-dimensional semiconductor material with the chemical formula TiPtGe has been developed based on first-principles calculations, featuring an indirect bandgap of 1.27 eV. By forming a vertical heterostructure with antimonene, the heterostructure can be transformed from an indirect to a direct bandgap. Increasing the number of TiPtGe layers in the heterostructure significantly improves the absorption efficiency in the visible region, providing a new possibility for the application of antimonene in optoelectronic devices.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Long Ma, Wencong Shi, Lilia M. Woods
Summary: First principles simulations were used to calculate the electronic and vibrational properties of metastable structural phases of CuZn2InSe4. The structural diversity has direct consequences on the electronic structure, which can be accurately described using hybrid functionals. Additionally, all phases exhibit relatively low thermal conductivities, with scattering primarily occurring between low frequency optical bands and acoustic phonons.
Article
Chemistry, Multidisciplinary
Song Lu, Huong Lan Huynh, Fengliu Lou, Min Guo, Zhixin Yu
Summary: Electrocatalytic CO2 reduction using transition metal atoms anchored onto antimonene monolayer as single-atom catalysts shows high selectivity and potential for producing valuable fuels or chemicals. The interaction between the transition metal atoms and the antimonene monolayer greatly affects the intrinsic activity of the catalysts.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Physics, Multidisciplinary
Xiao-Shu Guo, San-Dong Guo
Summary: Experimentally synthesized MoSi2N4 is a piezoelectric semiconductor that can be effectively tuned by strain to modulate electronic structures and transport coefficients, with significant influence from spin-orbital coupling. A strain of about 0.96 can effectively enhance the n-type ZT (e) due to changes in conduction band extrema and strength.
Article
Materials Science, Multidisciplinary
San-Dong Guo, Yu-Tong Zhu, Wen-Qi Mu, Lei Wang, Xing-Qiu Chen
Summary: The study investigates the intrinsic piezoelectricity of monolayer MoSi2N4 and WSi2N4, finding that they exhibit the same structural dependence on piezoelectric strain and stress coefficients. Among the 22 monolayers studied, certain materials with specific structures, such as alpha(1)-CrSi2P4, show promising piezoelectric properties, making them suitable for experimental exploration in the field of piezoelectricity.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
San-Dong Guo, Wen-Qi Mu, Yu-Tong Zhu
Summary: The study investigates the piezoelectric properties of g-C3N4 monolayer under biaxial strain using DFT, finding that strain significantly influences its piezoelectric effect. Biaxial strain is more effective for g-C3N4 compared to MoS2 monolayer, providing important theoretical guidance for the development of energy conversion devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Physics, Applied
San-Dong Guo, Xiao-Shu Guo, Xiu-Xia Cai, Wen-Qi Mu, Wen-Cai Ren
Summary: The study predicts a 2D material system with piezoelectric ferromagnetism, featuring high piezoelectricity and the ability to transition from a ferromagnetic to antiferromagnetic order through compressive strain. The paper demonstrates the potential for multifunctional semiconductor spintronic applications with large piezoelectricity.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Guangzhao Wang, Li Zhao, San-Dong Guo, Junli Chang, Biao Wang, Wenxin Zhao, Binfang Yuan, Xiaojiang Long, Wanli Zhang, Pengyu Su
Summary: Different doping strategies were used to improve the photocatalytic activity of KTaO3, with Mo-N and W-Ti codoped KTs showing promising potential for overall water-splitting, while Bi, C, and Mo-Ti doped KTs are considered for Z-scheme photocatalysis.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
San-Dong Guo, Xiao-Shu Guo, Xiu-Xia Cai, Bang-Gui Liu
Summary: In this study, a model for valley polarization transition at different valley points produced by biaxial strain is proposed, illustrated with a Janus GdClF monolayer. It is found that the strained GdClF monolayer always maintains energy bandgap, strong FM coupling, and PMA within the considered strain range. Compressive strain favors -K valley polarization, while tensile strain favors K valley polarization, with potential applications in multifunctional valleytronic and piezoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Condensed Matter
Xiaoshu Guo, Sandong Guo
Summary: This study predicts Janus MSiGeN4 (M = Zr and Hf) monolayers from beta-MA(2)Z(4), which exhibit dynamic, mechanical and thermal stabilities. These monolayers are indirect band-gap semiconductors and show nonmonotonic behavior in energy gap with biaxial strain. The potential applications include piezoelectric properties and photocatalytic applications.
JOURNAL OF SEMICONDUCTORS
(2021)
Article
Materials Science, Multidisciplinary
San-Dong Guo, Jing-Xin Zhu, Meng-Yuan Yin, Bang-Gui Liu
Summary: Electronic correlation and magnetic anisotropy play a crucial role in determining the electronic properties of materials. The study shows that increasing electron correlation effects can induce phase transitions, and magnetic anisotropy is strongly dependent on the U value. Different orbital distributions and magnetocrystalline directions also affect the material properties.
Article
Materials Science, Multidisciplinary
San-Dong Guo, Jing-Xin Zhu, Wen-Qi Mu, Bang-Gui Liu
Summary: This study introduces monolayer GdCl2 as a potential material for valleytronic applications, with strong FM coupling and a valley splitting of 42.3 meV. The research also discusses the possible way to achieve the anomalous valley Hall effect in monolayer GdCl2 using the piezoelectric effect.
Article
Chemistry, Physical
San-Dong Guo, Wen-Qi Mu, Xiang-Bo Xiao, Bang-Gui Liu
Summary: The monolayer FeI1-xBrx (x = 0.25 and 0.75) are proven to be stable and excellent room-temperature PQAHIs with high Curie temperatures, sizable gaps and high Chern number. The different crystal phases have significant effects on the out-of-plane piezoelectric response, with the beta phase having a higher piezoelectric strain coefficient.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
San-Dong Guo, Meng-Xia Wang
Summary: This study constructs a Janus monolayer MnSbBiTe4 with dynamic, mechanical, and thermal stabilities by replacing the top Bi atomic layer of a synthesized non-piezoelectric MnBi2Te4 monolayer with Sb atoms. The monolayer exhibits intrinsic ferromagnetic semiconductor properties, with an out-of-plane easy magnetization axis and a large d(11) value that can be effectively tuned through strain engineering. The robustness of its ferromagnetic order, semiconducting properties, and large d(11) value against electronic correlations is demonstrated, providing a potential pathway to achieve piezoelectric ferromagnetism with a large d(11) in well-known vdW compound MnBi2Te4.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
San-Dong Guo, Wen-Qi Mu, Xiang-Bo Xiao, Bang-Gui Liu
Summary: By first-principles calculations, a two-dimensional piezoelectric quantum anomalous hall insulator with dynamic, mechanical, and thermal stabilities at room temperature is predicted; under spin-orbit coupling, these materials exhibit quantum anomalous Hall states with sizable gaps and two chiral edge modes; the materials also show high piezoelectric response and Curie temperature, making them a potential platform for multi-functional spintronic applications.
Article
Materials Science, Multidisciplinary
San-Dong Guo, Yu-Tong Zhu, Wen-Qi Mu, Xing-Qiu Chen
Summary: The study introduces a Janus monolayer SrAlGaSe4 with piezoelectric properties, showing a transition from normal insulator to topological insulator under biaxial strain, leading to the formation of a piezoelectric quantum spin Hall insulator. The research demonstrates that the nontrivial band topology of SrAlGaSe4 monolayer can be maintained within the strain range of 1.01 to 1.16, with coexisting piezoelectricity and topological orders.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
San-Dong Guo, Wen-Qi Mu, Yu-Tong Zhu, Shao-Qing Wang, Guang-Zhao Wang
Summary: In this study, the piezoelectric properties of 2D topological insulators InXO (X = Se and Te) were investigated using density functional theory. Large piezoelectric strain coefficients were predicted, comparable to or even higher than those of many other 2D materials. Two strategies to enhance the piezoelectric response of monolayer InXO (X = Se and Te) were proposed, showing the potential for novel device applications.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
San-Dong Guo, Wen-Qi Mu, Yu-Tong Zhu, Ru-Yue Han, Wen-Cai Ren
Summary: Janus two-dimensional (2D) materials with unique properties have been predicted and experimentally verified in a new 2D MA(2)Z(4) family. The predicted MSiGeN4 (M = Mo and W) monolayers exhibit stability and interesting properties, enriching the field of 2D materials research.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
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)