Article
Chemistry, Multidisciplinary
Justin E. Silpe, Emily P. Balskus
Summary: The gut hosts a large number of microbes that significantly impact human health, but our understanding of the chemical compounds they produce and their effects on host biology is still in its early stages. Progress in decoding and manipulating this chemical language with diverse expertise could potentially be the key to combating certain human diseases.
ACS CENTRAL SCIENCE
(2021)
Article
Biochemistry & Molecular Biology
Mauro Maccarrone
Summary: Lipids, traditionally known for their role as metabolic fuel and structural membrane components, have been found to act as authentic messengers between cells and regulate various biological processes in the body. This article focuses on endogenous bioactive lipids, particularly those derived from arachidonic acid (AA), and their interactions with other lipids, enzymes, and receptors. The metabolic and signal transduction pathways of classical eicosanoids, endocannabinoids, specialized pro-resolving mediators, and other bioactive lipids such as shingosine-1-phosphate and steroid hormones will be discussed.
Article
Chemistry, Inorganic & Nuclear
Yiran Wang, Masayuki Fukuda, Sergey Nikolaev, Atsushi Miyake, Kent J. Griffith, Matthew L. Nisbet, Emily Hiralal, Romain Gautier, Brandon L. Fisher, Masashi Tokunaga, Masaki Azuma, Kenneth R. Poeppelmeier
Summary: This study investigates a novel molecular tetramer compound composed of triangular CuV2 fragments and reveals drastically different coupling strengths of superexchange Cu-V interactions in the presence of similar bond angles. By analyzing the magnetic orbitals and crystal field, the origin of the disparity is identified and compared with a similar chain compound. The findings highlight the possibility of observing fundamentally different magnetic couplings between magnetic ions in a single spin motif.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Marti Gimferrer, Abdulrahman Aldossary, Pedro Salvador, Martin Head-Gordon
Summary: This study introduces a new method called oxidation state localized orbitals (OSLO) for assigning oxidation states in molecules and evaluating the fragment orbital localization index (FOLI) using an algorithm. The OSLO approach produces satisfactory results in challenging cases and provides new evidence for the emergence of covalent interactions between fragments.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Review
Biochemistry & Molecular Biology
Ciara Hegarty, Nuno Neto, Paul Cahill, Achilleas Floudas
Summary: Inflammatory arthritis, such as rheumatoid and psoriatic arthritis, are heterogeneous diseases without a cure. Chronic inflammation of the synovial tissue leads to joint dysfunction and impacts the patient's quality of life. Understanding the complexity of synovial inflammation requires a combination of molecular biology and computational approaches.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2023)
Article
Multidisciplinary Sciences
Yuanhui Sun, Lei Zhao, Chris J. Pickard, Russell J. Hemley, Yonghao Zheng, Maosheng Miao
Summary: Most metals have simple structures, but undergo complex transitions on compression. First-principles calculations can reproduce observed structures and transitions, but a unified predictive theory is lacking. By analyzing electronic properties, a simple theory shows that the stability of metal structures is governed by electrons in interstitial orbitals and their chemical interactions. This theory provides a basis for understanding and predicting structures in solid compounds and alloys.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Review
Microbiology
Ling Xu, Grady Pierroz, Heidi M-L Wipf, Cheng Gao, John W. Taylor, Peggy G. Lemaux, Devin Coleman-Derr
Summary: Holo-omics studies can provide a comprehensive perspective of molecular networks within the plant microbiome system and offer important opportunities for improving plant fitness. However, challenges such as the lack of vetted analytical frameworks, publicly available tools, and technical expertise hinder the advancement of holo-omics research.
Article
Chemistry, Multidisciplinary
Yu-qian Liu, Meng-hui Wang, Bing Yan, Lu Li, Sudip Pan, Zhong-hua Cui, Gernot Frenking
Summary: This study reports the quantum chemical calculations of the diatomic molecules AeB(-) and AeC (Ae=Ca, Sr, Ba). The results show that AeB(-) has an electronic triplet ((3)sigma(-)) ground state, while AeC has a lower-lying triplet state. The bonding in AeC is stronger compared to AeB(-).
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Jiangle Zhang, Shanjun Chen, Jingxiong Yu, Zefeng Deng, Zhengbo Qin, Xingtai Qiu, Yihuang Jiang, Chengxiang Jiao, Zichao Tang
Summary: The valence orbitals of Group V metal monoxides exhibit atomic-like properties similar to coinage metal element atoms, despite having more complicated electronic states for molecules, and concomitant mimicry of magnetic superatom. Generally, other than low-spin states of coinage metal atoms, Group V metal monoxides demonstrate a high-spin state except for TaO, possessing the potential applications to inexpensive superatoms in industrial catalysis.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Editorial Material
Microbiology
Kenneth Wasmund
Summary: Sulfate-reducing microorganisms (SRM) play a crucial role in global sulfur and carbon cycles, especially in anoxic marine sediments. They consume fermentation products and hydrogen, affecting microbial communities, particularly members of the Marinilabiliales. This study provides new insights into the ecological networks and community assembly in marine sediment microbes, highlighting the importance of SRM activity in ecosystem functions.
Article
Chemistry, Multidisciplinary
Atash V. Gurbanov, Rosa M. Gomila, Antonio Frontera, Namiq Q. Shikhaliyev, Nazrin R. Zeynalli, Kamran T. Mahmudov, Armando J. L. Pombeiro
Summary: The cooperation of a coordination bond and noncovalent interactions in the presence of Pd(II) mediates the activation of nitrile groups at specific reaction conditions, leading to the formation of various organic, supramolecular, and coordination compounds.
CRYSTAL GROWTH & DESIGN
(2023)
Review
Biochemical Research Methods
Wei Qin, Kelvin F. Cho, Peter E. Cavanagh, Alice Y. Ting
Summary: This article introduces the proximity labeling technology for studying and applying molecular interactions. By fusing baits with promiscuous enzymes, endogenous molecules interacting with them can be tagged and identified by mass spectrometry or nucleic acid sequencing. PL technology has been used to map protein-protein, protein-RNA, and protein-DNA interactions.
Article
Chemistry, Multidisciplinary
Ivan A. Popov, Brennan S. Billow, Stephanie H. Carpenter, Enrique R. Batista, James M. Boncella, Aaron M. Tondreau, Ping Yang
Summary: A method to explore head-to-head phi back-bonding from uranium f-orbitals into allyl pi* orbitals has been pursued. Anionic allyl groups were coordinated to uranium with tethered anilide ligands, and the resulting products were analyzed using spectroscopy and theoretical methods. The stability and versatility of the silylanilide motif were highlighted using the (allyl)silylanilide ligand in different protonation states. The bonding between U-IV and the allyl fragments in the studied sandwich complex was attributed to ligand-to-metal electron donation.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Waygen Thor, Yonghong Zhang, Ka-Leung Wong, Peter A. Tanner
Summary: Supported by experimental work, calculations using wavefunction theory and density functional theory were performed for two lanthanide complexes to study frontier orbital representations and transitions. Functionals with higher Hartree-Fock exchange proportions showed better agreement with wavefunction theory, emphasizing the importance of functional choice in understanding orbital transitions.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Xingyu Wang, Sanjubala Sahoo, Jose Gascon, Mikhail Bragin, Fangyuan Liu, Julia Olchowski, Samuel Rothfarb, Yuankai Huang, Wenjun Xiang, Pu-Xian Gao, S. Pamir Alpay, Baikun Li
Summary: In this study, the effects of polymer physical binding on the performance and selectivity of CO2RR were investigated. The addition of polytetrafluoroethylene (PTFE) was found to enhance the CO2 reduction process, modify the CO2RR pathway, and ultimately increase the average CH4 production by 10%. Despite an increase in ohmic resistance, the addition of PTFE lowered the energy barrier for CO protonation.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Yang Wang
Summary: Resonance is a fundamental concept in chemistry, with two distinct theories based on wave functions and density matrices respectively. The natural resonance theory, although more popular, has inherent limitations, while the wave-function-based resonance theory seems to provide a more reasonable explanation and valuable insights into chemical problems.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Yanan Li, Jie Han, Zhilong Xu, Rufang Zhao, Yang Wang, Rong Guo
Summary: The study developed N, P, O-Carbon as highly active nonmetal electrocatalysts for oxygen reduction reactions (ORR), showing good electrocatalytic performance. The high activity associated with heteroatom doping was elucidated by X-ray photoelectron spectroscopy and density functional theory. These conclusions may guide the reasonable design of other heteroatom-doped carbon for wider applications.
Article
Chemistry, Organic
Daqian Wang, Jing Sun, Ru-Zhang Liu, Yang Wang, Chao-Guo Yan
Summary: The InBr3-catalyzed reaction efficiently synthesized polysubstituted tetrahydrospiro[carbazole-1,3'-indolines] with good yields and exhibited excellent diastereoselectivity in generating different diastereoisomers compared to the TfOH-catalyzed reaction. The reaction mechanism involved the in situ generation of reactive dienophilic 3-alkenylindole, the Diels-Alder reaction, and the Lewis acid controlled diastereoisomerization process.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Ruyi Li, Yang Wang
Summary: Inspired by the special structures of Ti-doped boron nitride fullerenes, this computational study investigated Ti(BN)(14) as a catalyst for CO oxidation, showing potential high catalytic activity and the advantage of avoiding aggregation of single atoms.
Article
Chemistry, Multidisciplinary
Na Wang, Hang Yao, Qi Tao, Jing Sun, Hao Ma, Yang Wang, ChengCheng Zhou, Hongying Fan, Hongxia Shao, Aijian Qin, Dawei Su, Chenyin Wang, Hui Chong
Summary: Two amphiphilic TPE E/Z isomers with aggregation induced emission (AIE) property were synthesized and characterized. The molecules showed positive correlation between their fluorescent intensity and the viscosity of the liquid. The Z-TPE isomer exhibited higher sensitivity to viscosity compared to the corresponding E-TPE isomer. These molecules also served as fluorescent sensors for mechanical properties of hydrogel and displayed low cytotoxicity in normal tissue cell line.
CHINESE CHEMICAL LETTERS
(2022)
Article
Chemistry, Medicinal
Yang Wang
Summary: The Fries rule, a simple and intuitive tool for predicting dominant Kekule structures of PAHs, has been verified, generalized, and quantified based on resonance analysis of over 1500 PAH and fullerene molecules. The extended rules, counting the numbers of electrons within all rings, can rank the relative importance of Kekule structures for all considered systems. The study also proposes a graph-based aromaticity indicator applicable to PAHs and fullerenes, which does not require any quantum chemistry calculations and can predict molecular properties related to local aromaticity.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Physical
Yang Wang
Summary: In this study, a quantitative theory of chemical resonance based on Clar-type resonance structures (Clar resonators) was developed and applied to a large-scale resonance analysis of PAHs. By constructing wave functions of Clar resonators and calculating their weights and one-electron energies, the general validity of the Clar rule was confirmed. Based on this analysis, three extended Clar rules and a unified quantitative model were proposed.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Qiuping Zhou, Dawei Wang, Yang Wang, Lubin Ni, Huaihao Zhang, Jing Zhao
Summary: Rechargeable aluminum-ion battery (RAIB) has gained considerable attention due to its high theoretical specific capacity, abundant elemental source, and low cost. However, the limited availability of positive electrode materials with highly reversible aluminum storage ability has hindered the development of better RAIB. In this study, researchers prepared ultrathin MoS1.68Se0.32 alloy nanoflakes as the positive electrode material for RAIB and demonstrated the feasibility of reversible Al3+ intercalation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Jiajun Ma, Yang Wang
Summary: Inspired by the recent discovery of Ti-doped BN nanocages, this study reports the design of novel boron nitride nanoribbons doped with fourth-row transition metals and predicts their structural and electromagnetic properties. The results show that metal doping can change the magnetic properties and significantly reduce the band gap of the nanoribbons. Additionally, the carrier mobility in the doped materials is greatly enhanced compared to the pristine nanoribbon.
Article
Chemistry, Organic
Xuyang Chen, Yuanyuan Sun, Yang Wang
Summary: This work presents a comprehensive computational study on the hydrogenation of carboncone, revealing the mechanism of regioselectivity and proposing a predictive model. These findings provide valuable guidance for the functionalization of carboncones and related nanocarbons.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Fan Guo, Mei Yang, Rui-Xia Li, Zong-Zheng He, Yang Wang, Wei-Yin Sun
Summary: In this study, ultrathin Ti-MOF NH2-MIL-125 nanosheets with maximum exposed highly active facets were successfully fabricated, showing remarkably high CO2 photoreduction performance compared to conventional catalysts.
Article
Chemistry, Physical
Yingwei Liu, Siwei Sun, Yang Wang, Chao Wang, Qin-Chao Wang, Jie Han, Rong Guo
Summary: The synergistic effect of a pomegranate composite structure and S detect has been used to address the poor conductivity and volume variation issues of high-capacity sulfide anodes. The optimized MnS/C composite anode showed significantly improved cycling performance.
JOURNAL OF POWER SOURCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Jing Sun, Yang Wang
Summary: This study investigates the reactivity of the paramagnetic EMF TiSc2N@C80 towards cycloaddition with s-cis-1,3-butadiene. The study reveals a significantly enhanced reactivity and a different reaction mechanism compared to empty C80 and Sc3N@C80. The findings suggest that the spin on Ti plays a crucial role in modifying the chemical behavior of paramagnetic EMFs.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ke Du, Yang Wang
Summary: The recent successful preparation of infinitene has attracted widespread attention due to its aesthetic appeal and synthetic challenge. Spectroscopic measurements and computational investigations suggest that infinitene holds fundamental significance and potential applications in chiroptics, optoelectronics, asymmetric synthesis, and supramolecular chemistry. However, the lack of molecular diversity has limited the further exploitation of infinitene as a fascinating new form of nanocarbons.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Lulu Qu, Xiaoquan Feng, Limin Ma, Yang Wang, Seik Weng Ng, Guang Yang
Summary: The structure of acidic copper(I) 4-nitro-3,5-bis(trifluoromethyl)pyrazolate (Cu(3)pz(3)) and its adducts with thiophenic compounds were characterized. Cu(3)pz(3) can be used as an efficient model compound for metal-promoted adsorptive desulfurization.
CRYSTAL GROWTH & DESIGN
(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)
