Article
Multidisciplinary Sciences
Xubin Ye, Jianfa Zhao, Hena Das, Denis Sheptyakov, Junye Yang, Yuki Sakai, Hajime Hojo, Zhehong Liu, Long Zhou, Lipeng Cao, Takumi Nishikubo, Shogo Wakazaki, Cheng Dong, Xiao Wang, Zhiwei Hu, Hong-Ji Lin, Chien-Te Chen, Christoph Sahle, Anna Efiminko, Huibo Cao, Stuart Calder, Ko Mibu, Michel Kenzelmann, Liu Hao Tjeng, Runze Yu, Masaki Azuma, Changqing Jin, Youwen Long
Summary: The crystal structure of PbFeO3 is an unusual orthorhombic perovskite super unit cell with distinctive charge ordering. The presence of two different oxidation states of Pb and Fe leads to long range charge ordering in the -A-B-B- layers. The material exhibits weak ferromagnetic transition at 600K and spin reorientation towards a collinear antiferromagnetic structure at a lower temperature.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Weidong Hou, Huazhang Guo, Minghong Wu, Liang Wang
Summary: This study presents a facile EDC/NHS-assisted linking strategy to enhance charge separation and reaction dynamics in heterojunction photocatalysts. The synthesis of amide-bonded carbon quantum dot-g-C3N4 (CQD-CN) heterojunction photocatalysts demonstrates high selectivity in CO2 reduction, with exceptional stability even after 12 hours of continuous testing.
Article
Chemistry, Multidisciplinary
Manying Liu, Zhenyang Li, Guofeng Wei, Erchuang Fan, Qingli Feng, Dandan Zhao, Yanru Guo, Yange Zhang, Zhi Zheng
Summary: Using the crystalline ECTF film based on the coordination action between pyridinic N and Pb2+, high-quality CsPbBr3@ ECTF-1 films are produced via in situ reaction of PbBr2 and CsBr. These films have fewer grain boundaries, better charge transfer, and superior photoelectron and hole separation compared to pristine CsPbBr3 film.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Xiaohui Yan, Junkun Wu, Xiuyun Lei, Lunhua He, Wenbin Guo, Xiaojun Kuang, Congling Yin
Summary: A 12-layer hexagonal perovskite Ba4SbMn3O12 with a 12R polytype structure has been synthesized and investigated. Ba4SbMn3O12 exhibits a paramagnetic state at 100-200 K and undergoes a disassociation into individual Mn ions at 250-300 K. The ferromagnetic interaction between Mn-3 clusters in Ba4SbMn3O12 is mediated by Mn3+ ions, resulting in the formation of dynamic ferromagnetic clusters below T-D = ~70 K and a ferromagnetic spin freezing transition at T-g = ~11.5 K. The stability of Mn-3 magnetic clusters in the 12R polytypes is determined by the intracluster Mn-Mn distance.
Article
Materials Science, Multidisciplinary
J. Okamoto, A. Chainani, Z. Y. Chen, H. Y. Huang, A. Singh, T. Sasagawa, D. I. Khomskii, A. Fujimori, C. T. Chen, D. J. Huang
Summary: In this study, x-ray spectral evidence is presented for the evolution of valence- and spin-specific tetragonal distortions in single-layer cobaltates. The measurements reveal changes in tetragonal splitting of high-spin Co2+ and low-spin Co3+ states as Sr-doping increases, shedding light on the origin of magnetic anisotropy and in-plane resistivity changes in mixed-valence cobaltates.
Article
Chemistry, Multidisciplinary
Xihan Chen, Haipeng Lu, Kang Wang, Yaxin Zhai, Vladimir Lunin, Peter C. Sercel, Matthew C. Beard
Summary: Metal-halide perovskite semiconductors show potential for opto-spintronic applications by manipulating charge and spin degrees of freedom to reduce power consumption and achieve faster switching times. Tuning excitation density and exciton binding energy can lead to long spin lifetimes in these systems, with different mechanisms dominating at low and high excitation densities.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Kai Song, Junfeng Lin, Xuwei Song, Bowen Yang, Jia Zhu, Yaping Zang, Daoben Zhu
Summary: By employing the scanning tunneling microscope-break junction technique, we discover that simply adding Ag+ ions to a molecular solution enables direct covalent bonding of terminal alkynes to Au electrodes. The bonding process is driven by Ag+ ion coupled in situ reactions and efficiently creates covalent Au/Ag-C interfaces in single molecule junctions. This metal ion assisted method avoids the need for complex synthesis of molecular ligands and works robustly for a wide range of alkyne-terminated molecules, offering a facile and versatile approach for precisely tuning the metal-molecule interface.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Naveen Kumar Tailor, Saurabh K. Saini, Pankaj Yadav, Mahesh Kumar, Soumitra Satapathi
Summary: Lead-free Cs2AgBiBr6 double perovskites show potential as an alternative to lead-based halide perovskites for photovoltaic and optoelectronic applications. This study reveals that the formation of small polarons and their localization limit the carrier dynamics in Cs2AgBiBr6 double-perovskite halide materials. The dominant conduction mechanism is found to be single polaron hopping. These findings provide important insights into the intrinsic limitations of Cs2AgBiBr6 perovskites and their applicability to other bismuth-based semiconductors.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Jinmei Qian, Hong Zhang, Gaoyang Li, Lei Jia, Xuebing Peng, Chenglin Zhong, Feng Li, Dongliang Chao, Daqiang Gao
Summary: Magnetic field-enhanced electrocatalytic activity has become an effective strategy for electrocatalytic reactions. This study found that the negative magnetoresistance effect contributes significantly to the enhancement of the oxygen evolution reaction (OER) in La1-xSrxMnO3, and applying a magnetic field of 1.0 T reduces the OER overpotential and charge-transfer resistance. Additionally, the power density of a Zn-air battery (ZnAB) based on La0.8Sr0.2MnO3 improves by 5.9 times under 1.0 T magnetic field. These findings demonstrate that magnetic field regulation of charge and spin ordering provides a deeper understanding for designing high-performance ZnABs.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
C. Roncero-Barrero, J. Ribas-Arino, I. de P. R. Moreira, M. Deumal
Summary: The use of purely organic materials is a promising approach for miniaturization of devices due to their interesting optical, electronic and magnetic properties. Bisdithiazolyl-based bisDTA compounds have emerged as promising candidates for radical-based single component conductors exhibiting simultaneously magnetic properties. This work focuses on the magnetism of pyridine-bridged bisDTA-multifunctional materials and reveals a correlation between the magnetic and conducting properties with the S/Se ratios in the neutral radical skeleton. The understanding of magnetism in these compounds is crucial for tailoring the properties of multifunctional materials through structural modifications.
DALTON TRANSACTIONS
(2022)
Article
Crystallography
Anthony Ruth, Michael Holland, Angus Rockett, Erin Sanehira, Michael D. Irwin, K. Xerxes Steirer
Summary: Metal halide perovskite materials are next-generation semiconductors that enable low-cost, high-performance solar cells and optoelectronic devices. Through theoretical simulations and experimental analysis, researchers have identified iodine trimers as the preferred structural motif for incorporating excess iodine into the perovskite lattice, providing important insights for understanding and stabilizing these photoactive defects.
Article
Chemistry, Applied
Robin Weiss, Tamara Golisano, Patrick Pale, Victor Mamane
Summary: A series of pyridinium and bipyridinium salts were prepared and evaluated for their catalytic properties in the aza-Diels-Alder reaction between imines and Danishefsky diene. The study demonstrated two mechanisms of activation depending on the substituents of the pyridinium/bipyridinium rings and the nature of the counterion. Activation through charge transfer or halogen bond involving the imine nitrogen lone pair were identified as the main mechanisms of catalytic action.
ADVANCED SYNTHESIS & CATALYSIS
(2021)
Article
Chemistry, Physical
Sergey V. Streltsov, Roman E. Ryltsev, Nikolay M. Chtchelkatchev
Summary: In recent years, the A-site ordered half-doped double-perovskite manganites RBaMn2O6 have gained significant attention for their exceptional physical properties and potential applications. This study investigates the origin of the ground-state structure and the electronic and magnetic properties of PrBaMn2O6. The findings offer insights into understanding the contradictions in experimental data and provide a theoretical foundation for refining the ground state structures in other RBaMn2O6 compounds.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Cheng Liu, Yongchao C. Wang, Qing Yang, Xinyu Y. Li, Fangli Yi, Kewei W. Liu, Hongmei M. Cao, Cuijuan J. Wang, Hongjian J. Yan
Summary: In this study, a pi-conjugation-linked CTF-1/GO hybrid material was developed for boosting photocatalytic H-2 evolution. The improved performance was attributed to the presence of GO, acting as both an electron collector and transporter, facilitating the separation and transfer of photogenerated charges. This work could contribute to future development of novel conjugated CTF-based composite materials for high-efficiency photocatalysis.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Physics, Applied
Arkadeb Pal, Khyati Anand, Neha Patel, Amitabh Das, Surajit Ghosh, Peter Tsung-Wen Yen, Shin-Ming Huang, R. K. Singh, H. D. Yang, A. K. Ghosh, Sandip Chatterjee
Summary: The study reports on unconventional spin-phonon coupling mediated via magnetostriction effect in Pr1.5Sr0.5CoMnO6. The increase in Co ions' oxidation states and simultaneous decrease in resistivity upon Sr doping alters the transport mechanism, with DFT calculations predicting an insulating and ferromagnetic ground state.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Abbey J. Neer, Joanna Milam-Guerrero, Veronika A. Fischer, Michelle Zheng, Nicole R. Spence, Clayton Cozzan, Mingqiang Gu, James M. Rondinelli, Craig M. Brown, Brent C. Melot
Summary: We conducted a comparative study on the magnetic and crystal chemical properties of two Co2+-containing garnets. It was found that CaY2Co2Ge3O12 and NaCa2Co2V3O12 exhibited different magnetic structures and properties under similar external conditions. Crystal-chemistry analyses and density functional theory calculations were performed to explain these differences based on minor changes in the local environment of the Co ions.
INORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Hari Padmanabhan, Maxwell Poore, Peter K. Kim, Nathan Z. Koocher, Vladimir A. Stoica, Danilo Puggioni, Huaiyu (Hugo) Wang, Xiaozhe Shen, Alexander H. Reid, Mingqiang Gu, Maxwell Wetherington, Seng Huat Lee, Richard D. Schaller, Zhiqiang Mao, Aaron M. Lindenberg, Xijie Wang, James M. Rondinelli, Richard D. Averitt, Venkatraman Gopalan
Summary: This study provides evidence for interlayer magnetophononic coupling in layered magnetic topological insulator MnBi2Te4. The anomalies in phonon scattering intensities across magnetic field-driven phase transitions are observed using magneto-Raman spectroscopy, which is attributed to phonons modulating the interlayer exchange coupling. The signatures of magnetophononic coupling are also observed in the time domain through ultrafast excitation and detection of coherent phonons.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Lauren N. Walters, Emily L. Wang, James M. Rondinelli
Summary: This study introduces the maximum driving force (MDF) parameter as a descriptor for capturing the thermodynamic stability of aqueous surface scale formation. By calculating the maximum driving force, it can describe the aqueous corrosion trend of nickel thin films and account for subsurface oxidation behavior. This approach is important for understanding oxide formation on complex alloys.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Condensed Matter
Michael J. Waters, James M. Rondinelli
Summary: When creating training data for machine-learned interatomic potentials (MLIPs), evolving structures using molecular dynamics (MD) to sample a larger configuration space is common practice. This study benchmarks contour exploration (CE) and dimer-method (DM) searches against MD, finding that they produce diverse and robust density functional theory training data sets for MLIPs.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Benjamin M. Oxley, Jeong Bin Cho, Abishek K. Iyer, Michael J. Waters, Jingyang He, Nathan C. Smith, Chris Wolverton, Venkatraman Gopalan, James M. Rondinelli, Joon I. Jang, Mercouri G. Kanatzidis
Summary: This research focuses on the structure, properties, and the relationship between selenium content and isostructural heteroanionic compounds. The results demonstrate that these materials exhibit excellent performance in second-harmonic response and outperform the industry standard AgGaSe2.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Donghoon Shin, Minliang Lai, Yongjin Shin, Jingshan S. S. Du, Liban Jibril, James M. Rondinelli, Chad A. Mirkin
Summary: The stability, reliability, and performance of halide-perovskite-based devices are determined by the structure, composition, and particle size of the device-enabling materials. A new method called evaporation-crystallization polymer pen lithography is used to synthesize and study Cs(0.5)FA(0.5)PbX(3) crystals and discover heterostructure morphology. The heterostructures are formed due to differences in solubility of ions and enthalpic preference for ion segregation, and solid-solution nanocrystals are synthesized to suppress photoinduced anion migration for photostable optoelectronic materials.
ADVANCED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Antonio Cammarata, Matus Kaintz, Tomas Polcar
Summary: This study investigates the key factors determining the characteristics of the band gap in diamond-based compounds using first principle simulations. Specific charge distributions in the ion environment are found to determine the width of the band gap, and the study suggests ways to control it by selecting suitable dopant atomic types and imposing specific structural deformations. The study also proposes different routes to switch the character of the band gap from indirect to direct. These findings pave the way for designing diamond-based nanostructured materials with targeted optical and electronic properties.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Engineering, Mechanical
Akshay Iyer, Suraj Yerramilli, James M. Rondinelli, Daniel W. Apley, Wei Chen
Summary: Engineering design often involves qualitative and quantitative variables. High-dimensional qualitative variables impose a large design cost. We address this challenge by utilizing domain knowledge to infer the effect of unobserved levels. Our method is robust and reduces design cost for problems with high-dimensional qualitative variables.
JOURNAL OF MECHANICAL DESIGN
(2023)
Article
Chemistry, Inorganic & Nuclear
Ming-Li Liang, Matthew Lacroix, Ce Tao, Michael J. Waters, James M. Rondinelli, P. Shiv Halasyamani
Summary: The synthesis and optical properties of noncentrosymmetric (NCS) gamma-Cs2I4O11 were reported, which was obtained through IO4 polyhedral rearrangements from centrosymmetric (CS) beta-Cs2I4O11. Trifluoroacetic acid (TFA) played a key role in the synthesis as a structure-directing agent. The material exhibited strong second-harmonic-generation (SHG) response and was type I phase matchable.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Assael Cohen, Pranab K. Mohapatra, Simon Hettler, Avinash Patsha, K. V. L. V. Narayanachari, Pini Shekhter, John Cavin, James M. Rondinelli, Michael Bedzyk, Oswaldo Dieguez, Raul Arenal, Ariel Ismach
Summary: Conventional epitaxy is essential for semiconductor technology, but there are still unresolved differences in terms of orientation registry and interface chemistry in quasi-vdW epitaxy. This study focuses on the growth of WS2 using metal-organic chemical vapor deposition (MOCVD) and a metal-seeding approach, which allows for the formation of a continuous WO3 layer on a sapphire substrate. The presence of this interfacial layer strongly influences the subsequent growth of the WS2 layer. This work provides insights into the epitaxial growth mechanism and demonstrates the effectiveness of the metal-seeding approach for the growth of other TMDC layers.
Article
Chemistry, Physical
Tahir Wahab, Yun Wang, Antonio Cammarata
Summary: In this study, the structural, opto-electronic, and photocatalytic properties of GeC-MX2 (M = Mo, W, X = S, Se) van der Waals heterostructures for photocatalysis were systematically investigated using first-principles computations. The results showed that the GeC-MX2 heterostructures could absorb visible light and allow for continuous separation of photogenerated electron-hole pairs. The induced electric field at the interface between the GeC and MX2 monolayers was essential for preventing the recombination of photogenerated charges. Additionally, the band-edge locations suggested that GeC-MX2 heterostructures could be utilized as a photocatalyst for water splitting. Overall, the opto-electronic properties of these novel GeC-MX2 heterostructures made them suitable for future photocatalysis applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Alexander C. Tyner, Shouvik Sur, Danilo Puggioni, James M. Rondinelli, Pallab Goswami
Summary: In this study, it is discovered that three-dimensional stable Dirac semimetals demonstrate the quantum spin Hall effect, with bound states on n-fold symmetric momentum planes. These planes support the same non-Abelian Berry flux and exhibit identical topological response.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Sean Koyama, James M. Rondinelli
Summary: In this study, a new type of persistent spin texture (PST) material is discovered, called symmetry-assisted PSTs, which can enhance the performance of spintronic devices. Chemical substitution can be used to tune the properties of these materials, such as spin lifetime. Additionally, it is found that existing two-dimensional models are insufficient to fully describe the spin texture state in these materials, indicating the need for higher-order models.
Article
Materials Science, Multidisciplinary
Xue-Zeng Lu, James M. Rondinelli
Summary: Through electronic structure calculations and algebraic representation analysis, we have discovered that high-quality persistent spin textures can be hidden in complex ternary layered and perovskite structures with large electric polarizations, offering potential for future quantum microelectronic devices.
Meeting Abstract
Chemistry, Multidisciplinary
Catherine Badding, Eric Riesel, Alison Altman, Danna Freedman, James Rondinelli, Danilo Puggioni
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2022)
