Article
Chemistry, Inorganic & Nuclear
Emily P. Greenstein, Kenneth R. Poeppelmeier, Laurence D. Marks
Summary: The choice of temperature and gas conditions in a water pressure-controlled reactor is guided by DFT to synthesize nearly phase-pure lanthanide scandate nanoparticles. Low water-vapor partial pressures inhibit particle growth, while excess water vapor leads to undesired rare-earth hydroxide and oxyhydroxide secondary phases. The optimal humidity for high-purity LnScO3 particle synthesis varies with the lanthanide, and DFT is used to calculate the thermodynamics of secondary phase formation to maintain phase purity (>96 mol %) across the series. The combination of thermodynamic calculation and experimental confirmation enables exploration of analogous syntheses of other inorganic perovskite nanoparticles.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Rebecca L. Li, Anna Yang, Nathan C. Flanders, Michael T. Yeung, Daylan T. Sheppard, William R. Dichtel
Summary: This study demonstrates that mixtures of monomers with different lengths can generate single-phase, hexagonal 2D COF solid solutions, allowing properties of the COFs to be continuously tuned by changing the monomer composition of a given network.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Polymer Science
Guangxin Lv, Xiaoru Li, Elynn Jensen, Bhaskar Soman, Yu-Hsuan Tsao, Christopher M. Evans, David G. Cahill
Summary: Polymer materials are increasingly used for thermal management in electronic devices. However, their low intrinsic thermal conductivity limits their effectiveness. This study investigates vitrimers with a fixed chemical structure and slow crystallization kinetics to understand the relationship between crystallinity and heat transport properties.
Article
Chemistry, Multidisciplinary
Zhen Han, Yubing Si, Xi-Yan Dong, Jia-Hua Hu, Chong Zhang, Xuan-Hui Zhao, Jia-Wang Yuan, Yan Wang, Shuang-Quan Zang
Summary: The researchers transformed chiral monomeric copper clusters into enantiomeric pairs of supercrystals, resulting in a red-shift of the absorption band edge by over 1.3 eV and achieving photoluminescence and circularly polarized phosphorescence from visible to near-infrared. These supercrystals exhibited high near-infrared quantum yields of up to 45% at room temperature and were prototyped for night-vision imaging. By responding to solvent and temperature stimuli, the chiral supercrystals underwent transformations with high-contrast optical/chiroptical switching.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Physics, Multidisciplinary
Han-Yue Zhang, Nan Zhang, Yao Zhang, Huan-Huan Jiang, Yu-Ling Zeng, Shu-Yu Tang, Peng-Fei Li, Yuan-Yuan Tang, Ren-Gen Xiong
Summary: Since the discovery of ferroelectricity in 1920, the mechanism of ferroelectric phase transitions has been attributed to the displacive and/or order-disorder transition of internal components rather than the breaking and recombination of chemical bonds. In this study, we demonstrate a photoinduced ferroelectric phase transition driven by switchable covalent bonds with breaking and reforming, enabling reversible light-controllable ferroelectric polarization switching. This work presents a new mechanism of ferroelectric phase transition and highlights the significance of photochromic molecules in designing new ferroelectrics for photocontrol data storage and sensing.
PHYSICAL REVIEW LETTERS
(2023)
Article
Nanoscience & Nanotechnology
Meik Blanke, Thorben Neumann, Matias Ezequiel Gutierrez Suburu, Oleg Prymak, Christoph Wolper, Cristian A. Strassert, Michael Giese
Summary: A series of emissive liquid crystalline materials based on salicylidene derivatives were investigated for their thermoresponsive and mechanochromic properties. The intermolecular organization of the mesogens was found to be correlated with the thermoresponsive changes in fluorescence behavior, as revealed by single-crystal analysis and temperature-dependent powder X-ray diffraction measurements. The study also demonstrated the capability of postsynthetic tuning of fluorescence behavior through the dynamics of the imine bond, leading to further development of adaptive materials.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Amith Adoor Cheenady, Amnaya Awasthi, Ghatu Subhash
Summary: This study explores the intrinsic hardness prediction of novel covalent materials using bond resistance, bond strength, and electronegativity models. It finds that these models draw input parameters from the same set but differ in the assigned exponents. A numerical bound is derived for the feasible space of these exponents, leading to a search for optimal values that yield hardness estimates in good agreement with experimental data. The study also explains the diversity of parameter-exponent combinations in existing hardness models based on the variability of these exponents in capturing experimental datasets.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Physics, Applied
Dae Ho Jung, Ye-Jin Oh, Sang-Hwi Lim, Han-Ki Kim, Hosun Lee
Summary: Amorphous gallium/titanium co-doped indium oxide (GTiIO) films show potential as transparent conducting electrodes for flexible electronic devices. By optimizing oxygen flow rates during sputtering, high transmittance and low resistivity films were obtained with estimated optical gap energies close to 3.4eV. Carrier density is proportional to the Drude tail amplitude, and an electronic transition was observed in the spectra at specific oxygen flow rates.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Yun-Shu Cui, Jing-Xuan Zhang, Cong-Qiao Xu, Xue-Lian Jiang, Jun Li
Summary: This study reveals the nature of metal-carbene interactions in ionic carbene compounds and the importance of metal d-electron configuration in stabilizing these complexes. Rare-earth and early transition metals tend to form ionic carbene complexes, while late transition metals prefer other coordination geometries. It is predicted that early transition metals, lanthanides, and actinides can also form stable ionic carbene complexes, which may have unique properties for organic synthesis and catalysis.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ye Yuan, Yajie Yang, Katie R. Meihaus, Shenli Zhang, Xin Ge, Wei Zhang, Roland Faller, Jeffrey R. R. Long, Guangshan Zhu
Summary: The use of coordination complexes within covalent organic frameworks can enhance their structures and properties. In this study, a series of crystalline covalent organic frameworks with tunable scandium incorporation were prepared by combining organic ligands and scandium coordination complexes. These frameworks showed high selectivity for Sc3+ ions over common impurity ions.
Article
Chemistry, Analytical
Yong Tian, Jiawen Cheng, Xiaoxuan Han, Yutong Li, Ting Yang, Ming-Li Chen, Jiping Ma, Jian-Hua Wang
Summary: A novel thiol-functionalized covalent organic framework was synthesized for the quantitative preconcentration of trace heavy metals in environmental water samples. The method exhibited low detection limits, high precision, and a wide linear range, and was validated by analyzing standard reference materials and measuring various water samples, demonstrating the reliability of the method.
JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
(2022)
Article
Mechanics
Zhangxi Feng, Miroslav Zecevic, Marko Knezevic, Ricardo A. Lebensohn
Summary: This article presents the use of a single crystal material subroutine to simulate impact experiments on single crystal Ta materials with different crystal orientations. The authors demonstrate the significant role played by crystal orientation-induced anisotropy, strain hardening, and adiabatic heating in the dynamic deformation response of crystalline materials.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Article
Nanoscience & Nanotechnology
Meik Blanke, Leona Postulka, Isabelle Ciara, Francesco D'Acierno, Marcus Hildebrandt, Jochen S. Gutmann, Ronald Y. Dong, Carl A. Michal, Michael Giese
Summary: Dynamic covalent bonds have great potential for the development of adaptive and self-healing materials. Researchers have introduced a versatile concept for the design of low molecular weight liquid crystals and their in situ postsynthetic modification using the dynamic covalent nature of imine bonds. This methodology allows systematic investigations of structure-property relationships and manipulation of material behavior and additional properties.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Shingo Hashimoto, Hiromasa Kaneko, Steven De Feyter, Yoshito Tobe, Kazukuni Tahara
Summary: In this study, we propose a method for the periodic covalent functionalization of graphite surfaces using self-assembled molecular networks as templates, creating patterns with different symmetries and pitches at the nanoscale. We observed a variety of network structures with different shapes and sizes of pores, as well as periodicities of the functionalized surfaces. Chirality information from the molecular networks was successfully transmitted to the aligned grafted aryls, and the addition of a guest molecule resulted in a change in the surface periodicity.
Article
Chemistry, Multidisciplinary
Yuyao Li, Zhipeng Zhou, Yuexian Hong, Xin Dong, Yonghang Yang, Zihao Liang, Junliang Sun, Xudong Chen, Wei Liu, Zhikun Zheng
Summary: Herein, the synthesis of a single-crystalline amide-linked COF is demonstrated, which exhibits excellent chemical as well as thermal stabilities. This study will inspire the synthesis of highly crystalline and stable COFs, promote structure-property investigations, and enhance their applications in selective gas adsorption, storage, and separation.
CHINESE JOURNAL OF CHEMISTRY
(2023)
Article
Engineering, Environmental
Siqi Liu, Wandi Kuang, Xiangjian Meng, Weiliang Qi, Samira Adimi, Haichuan Guo, Xuyun Guo, Erum Pervaiz, Ye Zhu, Dongfeng Xue, Minghui Yang
Summary: This study reports the synthesis of one-dimensional Co4N-WNx-CdS composites using an efficient electrostatic self-assembly process for visible light-driven hydrogen evolution in pure water. The composites exhibit a high rate of photocatalytic hydrogen evolution under vacuum condition, which is significantly higher than that of traditional Pt-CdS composites.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Nanoscience & Nanotechnology
Siyi Ding, Ruijie Ma, Tao Yang, Guangye Zhang, Junli Yin, Zhenghui Luo, Kai Chen, Zongcheng Miao, Tao Liu, He Yan, Dongfeng Xue
Summary: This study demonstrates a simple and effective method to enhance the power conversion efficiency of highly efficient non-fullerene organic solar cells by mixing two electron transport materials. The new electron transport layer shows improved alignment with the active layer's energy level and morphology, leading to enhanced charge extraction, selectivity, and reduced exciton recombination. These improvements result in a boosted PCE in the PM6:Y6-based solar cells and also lead to leading results in binary all-polymer solar cells when combined with the non-halogenated solvent-processed PM6:PY-IT-based active layer.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Review
Biochemistry & Molecular Biology
Kunfeng Chen, Yunzhong Zhu, Zhihua Liu, Dongfeng Xue
Summary: LiNbO3 crystals are important dielectric and ferroelectric materials with a wide range of applications. Their physical and chemical properties are influenced by various factors, leading to enhanced performances in different fields. Traditional and non-traditional applications of LiNbO3 crystals have shown significant progress and potential for novel applications.
Article
Chemistry, Physical
Benyan Xu, Zhenyou Li, Kunpeng Wang, Jianxiu Zhang, Lanju Liang, Longfei Li, Yanbiao Ren, Yong Liu, Meng Liu, Dongfeng Xue
Summary: Large single crystals of Li(Mn1-x,Ni-x)PO4 were successfully grown using the floating zone method, characterized comprehensively, and showed potential applications in nonlinear optics and laser generation. The crystals were high phase purity with excellent quality confirmed through optical and laser property investigations.
Review
Chemistry, Physical
Qianyu Hu, Kunfeng Chen, Fei Liu, Mengying Zhao, Feng Liang, Dongfeng Xue
Summary: This paper provides an overview of the application and challenges of machine learning in materials prediction. Taking solid-state electrolytes as an example, it outlines the general process of machine learning in materials prediction and reviews recent approaches and specific applications. The paper also highlights the obstacles caused by disciplinary span and aims to raise awareness among materials scholars about the application of machine learning in materials prediction.
Review
Chemistry, Physical
Huiwen Chen, Yunlong Li, Dongfeng Xue
Summary: This review summarizes the application of two-dimensional organic-inorganic hybrid perovskites in X-ray detection, discussing their nucleation, growth, optoelectronic properties, and oriented growth mechanism. Finally, the outlook and challenges in the application of oriented 2D OIHP are addressed.
Review
Materials Science, Multidisciplinary
Guoqiang Shi, Dongfeng Xue
Summary: Functional materials exhibit diverse performances due to degrees of freedom in the lattice framework. Research on quantum materials can provide insights into multiscale processes. Understanding the sources of properties of functional materials from multiple degrees of freedom is crucial for their design.
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
(2022)
Article
Physics, Applied
Feng Liu, Kunfeng Chen, Chao Peng, Dongfeng Xue
Summary: This study investigates the multiscale behaviors of sapphire crystal growth along different crystal directions through theoretical and experimental studies. The results show that the growth behavior of sapphire along the c-axis is more complex compared to that along the a- and m-axes, involving solid-liquid and solid-solid transformations. Moreover, an abrupt change in the interfacial structure inhibits the transformation of liquid Al2O3 into α-Al2O3 along the c-axis.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Chun Cai, Dantong Zhang, Qi Zhang, Kunfeng Chen, Wenchao Hua, Chao Peng, Dongfeng Xue
Summary: The stability of lattice oxygen and transition metal sites in LiNi0.8Co0.1Mn0.1O2 (NCM811) cathode were systematically explored, and the importance of manganese was demonstrated. The effects of lithium vacancies on lattice oxygen and transition metal were investigated through vacancy formation energy, unpaired spins, and net charge. This study provides insights into oxygen release and transition metal dissolution in Ni-rich NCM811.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Fei Liu, Mengying Zhao, Kunfeng Chen, Mei Hu, Dongfeng Xue
Summary: This work demonstrates that Ce3+-regulated CoNi-LDHs significantly enhance the kinetics of electron transfer and ion motion by increasing layer positive charges and weakening O-H bonds. The addition of Ce3+ also decreases the energy barrier of proton diffusion and increases the hole carrier concentration, resulting in high rate capacitance and fast charge storage kinetics.
Article
Chemistry, Multidisciplinary
Xianjie Zhang, Feng Liu, Kunfeng Chen, Guilin Zhuang, Chao Peng, Dongfeng Xue
Summary: Investigating the liquid structure of yttrium aluminum garnet (YAG) at high temperatures is significant for various fields, and molecular dynamic simulations were used to study the structure of YAG within a certain temperature range and to grow a YAG single crystal. The coordination number and bond length between cations and anions changed after melting, which can be explained by Pauling's third rule. In the liquid YAG, the coordination number decreased and the main structural units were AlO4 and YO7, which provided insight into phase selection and enabled rapid growth of YAG using the Czochralski method.
Article
Nanoscience & Nanotechnology
Wei Pan, Mu Zhang, Dongfeng Xue, Xudong Sun
Summary: Prussian blue is a compound with a consistent three-dimensional structure that allows reversible insertion of cations into materials and has diverse electrochemical properties. These materials are synthesized by low-cost precipitation method, exhibiting different morphologies that impact their electrochemical properties, influenced by factors such as particle morphology and transition metal cations.
SCIENCE OF ADVANCED MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Wei Pan, Mu Zhang, Wenyi Tang, Yanyan Man, Kunfeng Chen, Dongfeng Xue, Xudong Sun
Summary: Utilizing a system with a basic polymerized ferric sulfate (BPFS) electrolyte and electroactive graphite electrode, this research achieved high area capacitance and revealed different characteristics of active sites. The study demonstrates that carbon materials are electrochemically activated and can react with iron groups in aqueous solutions, pointing towards the potential development of a low-cost, high energy storage, and high safety system.
SCIENCE OF ADVANCED MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Kunfeng Chen, Yanlu Li, Chao Peng, Zheng Lu, Xingyun Luo, Dongfeng Xue
Summary: In this study, near-stoichiometric and non-stoichiometric lithium niobate powders were comprehensively investigated using X-ray diffraction, high-temperature Raman, and UV-vis spectroscopy. The results revealed that Nb antisites are the most stable point defect coexisting with Li vacancies in congruent lithium niobate samples. The intrinsic point defects induced Li/Nb cation mixing, temperature-dependent defect microstructures, and disorder in the lattice frame of lithium niobate.
INORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Multidisciplinary
Zhiqiang Wang, Wangzhu Cao, Kunfeng Chen, Dongfeng Xue
Summary: Uniform size and shape of nanomaterials are crucial for their applications in various fields. By optimizing temperature conditions, Cu2O rhombic dodecahedra with specific dimensions can be synthesized, showing higher capacity as lithium ion battery anodes compared to cubes and octahedra.
