Article
Physics, Applied
Qian Wang, Nannan Han, Xuyang Zhang, Chenhui Zhang, Xixiang Zhang, Yingchun Cheng
Summary: By first-principles calculations, the combined effect of strain and alloy on the properties of monolayer CrI3 was investigated, revealing that the bandgap of monolayer Cr2I6-xBrx can be greatly tuned while the magnetic moment is regulated very little. The unique property of monolayer Cr2I6-xBrx under strain makes it a promising candidate for flexible spintronic devices.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
Egzona Neziri, Wei Zhang, Alexander Smogunov, Andrew J. Mayne, Abdelkader Kara, Yannick J. Dappe, Hamid Oughaddou
Summary: We report on the structural properties of Bi on Au(110) using LEED, STM, and DFT calculations. Various reconstructions are observed at a Bi coverage lower than 1 ML, and we focus on the Bi/Au(110)-c(2 x 2) reconstruction (at 0.5 ML) and Bi/Au(110)-(3 x 3) structure (at 0.66 ML). We propose models for both structures based on STM measurements and confirm them further using DFT calculations.
Review
Materials Science, Ceramics
Si-Ying Zhong, Shao-Yi Wu, Jia-Xing Guo, Gao-Qiang Shen, Xiao-Yu Li, Kai-Lai Xu
Summary: This article investigates the properties of BiPdn clusters using density functional theory and finds that BiPd12 cluster has higher symmetry, stability, and potentially high catalytic activity for the electrochemical reduction of NO.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Chemistry, Physical
Shengsheng Wei, Zhipeng Yin, Jiao Bai, Weiwei Xie, Fuwen Qin, Yan Su, Dejun Wang
Summary: The structural and electronic properties of carbon-related defects on the 4H-SiC surface were investigated, and their effects on the material were studied. The results showed that interstitial defects caused surface reconstruction, and the formation of C-Si, C-i1, C-i3 and C-i4 was favored under carbon-rich conditions, while V-C was favored under silicon-rich conditions.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Zhejiaji Zhu, Zi-Long Yu, Wen-Yan Gao, Xin Su, Li-Wei Chen, Yu-Chen Hao, Si-Qian Wu, Di Liu, Xiao-Ting Jing, Hui-Zi Huang, An-Xiang Yin
Summary: The electrocatalytic properties of metal nanoparticles can be enhanced by rational design of their compositions and structures. In this study, freestanding intermetallic Au2Bi NPs and Au2Bi/Bi hetero-NPs were synthesized and their electrocatalytic CO2 reduction reaction (CO2RR) performances were investigated. The formation of heterogeneous seeds and the presence of Au components were found to be important for the formation of intermetallic Au2Bi and Au2Bi/Bi hetero-NPs. The alloying of Bi with Au and the formation of heterogeneous interfaces promoted the CO2-to-HCOOH conversion with high activity and selectivity.
Article
Materials Science, Ceramics
R. Z. Huang, Y. Y. Wei, T. F. Gao, C. M. Li, C. H. Jiang
Summary: Investigations on vacancy-ordered structures of pure and doped delta-Bi2O3 reveal that the structure with combined <110> and <111> vacancy arrangements is energetically favorable. Different doping ions tend to occupy specific sites, with larger ions favoring Bi(2) sites and smaller ions favoring Bi(1) sites. The electronic structure of oxides can be tuned by vacancy and interstitial defects to enhance conductivity and photocatalytic properties.
CERAMICS INTERNATIONAL
(2021)
Article
Materials Science, Ceramics
P. T. Tho, N. Tran, M. Y. Lee, N. Dang, P. T. Phong, L. T. Ha, H. T. Van, N. N. Tran, D. T. Khan, B. W. Lee, C. T. A. Xuan
Summary: Ceramic Bi1-xNdxFeO3 solid solutions with doping concentration ranging from 0.10 to 0.20 were prepared to investigate their structural evolution and magnetic properties. The study revealed a transition from polar rhombohedral to antipolar orthorhombic structures, along with the emergence of weak ferromagnetism at high doping concentrations due to the destruction of the cycloidal spin structure. Additionally, magnetic aging behavior at room temperature confirmed the contribution of phase boundary spins to the magnetic properties.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Huiying Gao, Menglei Li, Yu Yang, Ping Zhang
Summary: First-principles calculations were used to study the structural, magnetic, and electronic properties of PuO2-xHx compounds in fluorite structure. Different density functional methods were applied to investigate the unique characteristics of the materials under various oxygen and hydrogen compositions. The results showed distinct lattice deformation and magnetic behaviors depending on the Pu and H content, with a transition from insulator to metal property observed within a specific range of x value.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Alexander Fedotov, Vladislav Shendyukov, Ludmila Tsybulskaya, Sergey Perevoznikov, Mengge Dong, Xiangxin Xue, Xiating Feng, M. I. Sayyed, Tatiana Zubar, Alex Trukhanov, Daria Tishkevich
Summary: The study focuses on the electronic properties and structure of bismuth films obtained through electrodeposition from high-speed perchlorate electrolyte, revealing specific changes in characteristics. By characterizing the structure, microstructure, and electronic properties of Bi films, combined with the impact of current density increase on grain size and shape, differences in electronic characteristics of Bi films electrodeposited under different currents and electrolyte composition were explained.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Biochemistry & Molecular Biology
Marcin Sikora, Anna Bajorek, Artur Chrobak, Jozef Deniszczyk, Grzegorz Ziolkowski, Grazyna Chelkowska
Summary: A comprehensive research on the magnetic and electronic structure properties of a new compound Gd0.4Tb0.6(Co1-xNix)(2) was reported, revealing the influence of structural disorder on certain magnetic parameters. Increasing nickel content leads to an increase in magnetic entropy change and relative cooling power parameters.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Review
Physics, Condensed Matter
Krishnanshu Basak, Mainak Ghosh, Suman Chowdhury, Debnarayan Jana
Summary: Two dimensional transition metal trihalides have received attention for their intrinsic ferromagnetism and large anisotropy at nanoscale. The interactions in these layered structures are of van der Waals types, which are important for exfoliation to thin samples. In this review, the modulation of electronic, magnetic, and optical properties by various methods has been extensively discussed and verified by experiments. The synthesis of different morphological transition metal trihalides is highlighted, indicating the possibility of other heterostructures. Transition metal trihalides have potential applications in spintronics, sensing, data storage, and thermoelectric devices.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Maya Verma, Amit Tanwar, Divya Haridas, Sandeep Mahajan, Rashmi Menon, Sudhanshu Kumar, K. Sreenivas
Summary: This study investigates the influence of calcination temperature on the structural, dielectric, piezoelectric, and ferroelectric properties of strontium bismuth niobate ceramics. It is found that the sample calcined at 1000 degrees C exhibits the best performance with maximum orthorhombic distortion, minimum phase transition losses, and highest values of piezoelectric charge constant and remnant polarization. The results indicate that calcination temperature has a significant impact on the properties of the ceramics.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Engineering, Electrical & Electronic
Wei Zheng, Fu-Sheng Liu, Yi-Chen Lu, Zheng-Tang Liu, Wei-Hong Liu, Qi-Jun Liu
Summary: The structural, mechanical, electronic, and optical properties of alkali earth-metal Ba dichalcogenide BaX2 (X = O, S, Se and Te) were studied using first-principles calculations. The results indicate that these compounds have specific structures and properties, exhibiting anisotropy and ionic characteristics.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Yafeng Xu, Hao Zhang, Xinnan Mao, Lifeng Ding, Lu Wang, Youyong Li
Summary: The study shows that surface defects not only enhance the intrinsic ferromagnetism of Janus structures, but also effectively increase the Curie temperatures. The intriguing properties induced by surface defects make Janus chromium trihalides monolayer promising for multifunctional nanodevices.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Ceramics
Anlong Fan, Yining Zhai, Kangyu Zhong, Qi Gao, Lisha Liu, Jiaojiao Yi
Summary: This study enhances the performance of ferroelectric materials through the construction of phase boundaries. A high Curie temperature phase boundary was discovered in the solid solution films of BiFeO3 and BiInO3, and the macroscopic electrical properties were systematically studied. These results are important for a better understanding of BiFeO3-based solid solutions and the potential application of BiFeO3-based films in high-temperature devices.
CERAMICS INTERNATIONAL
(2023)
Article
Agricultural Engineering
Bang Yao, Qinhao Kang, Jie Fu, Yang Liu, Wenya Ao, Long Wang, Zhihui Jiang, Tianhao Zhang, Yongmeng Song, Zeyu Deng, Asif Ali Siyal, Jianjun Dai
Summary: Experiments were conducted to investigate cellulose and furfural obtained from catalytic hydrolysis of corncob. This process enhanced the comprehensive utilization of hemicellulose and cellulose in biomass resources. The influence of factors such as temperature, reaction time, catalyst concentration, and liquid to solid ratio were studied on hydrothermal characteristics, furfural yield, cellulose properties, and retention through orthogonal and parameter tests. The optimal conditions were found to be 180 degrees C, 45 min, and 3 mL/g of LSR, leading to the highest furfural yield (47.60%) and cellulose retention ratio (71.84%) using acetic acid (6 wt%) and FeCl3 (40 mM). AlCl3 and citric acid resulted in low furfural yield and the lowest cellulose retention ratio (8.38%). Furfural, 5-hydroxymethyfurfural, and vanillin were the main organics in residual liquors while furfural dominated distillated organics (GC-MS areas >= 97.9%). The peak of furfural yield shifted to shorter reaction time with increasing temperature. Combination of AlCl3 with acetic acid and citric acid accelerated cellulose degradation. NaCl inhibited furfural yield and promoted lignin decomposition. Higher temperature and concentration of FeCl3 contributed to reduced crystallinity of cellulose during hydrothermal treatment.
BIOMASS & BIOENERGY
(2023)
Article
Biochemistry & Molecular Biology
Fengxia Wei, Yue Wu, Shijing Sun, Zeyu Deng, Li Tian Chew, Baisong Cheng, Cheng Cheh Tan, Timothy J. White, Anthony K. Cheetham
Summary: Perovskite-related materials, especially Pb-free perovskites, have shown promising properties. This study focuses on the hybrid double perovskite MA(2)KBiCl(6) (MA = methylammonium cation) and its interesting variable temperature behaviors, including a rhombohedral to cubic phase transition at around 330 K and an order to disorder transition for the inorganic cage below 210 K.
Article
Nanoscience & Nanotechnology
Yakui Mu, Tan Wang, Zeyu Deng, Bun Chan, Tiesheng Wang
Summary: Organic crystals assembled by TTF-based molecules hold potential for electronics, smart materials, and superconductors. A fragment charge difference method was used to investigate the charge transfer properties of these crystals, and the results were consistent with another established method. The study also demonstrated the influence of structure and chemistry on charge transfer properties.
Article
Chemistry, Multidisciplinary
Greggory T. Kent, Emily Morgan, Kaitlin R. Albanese, Anna Kallistova, Alexandra Brumberg, Linus Kautzsch, Guang Wu, Pratap Vishnoi, Ram Seshadri, Anthony K. Cheetham
Summary: Halide double perovskites [A(2)M(I)M(III)X(6)] are important materials that have gained attention as non-toxic alternatives to lead iodide perovskites in optoelectronic applications. While chloride and bromide double perovskites have been extensively studied, the characterization of iodide double perovskites is rare. In this study, predictive models were used to synthesize and characterize five iodide double perovskites with the general formula Cs(2)NaLnI(6) (Ln=Ce, Nd, Gd, Tb, Dy). The complete crystal structures, structural phase transitions, optical, photoluminescent, and magnetic properties of these compounds are reported.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Emily E. Morgan, Greggory T. Kent, Arava Zohar, Anthony O'Dea, Guang Wu, Anthony K. Cheetham, Ram Seshadri
Summary: We have reported hybrid and all-inorganic double perovskites of d(2) W4+ with the formula A(2)WCl(6) (A = CH3NH3+, Rb+, and Cs+), which can be distinguished from similar compounds obtained by hydrothermal methods based on structural, spectroscopic, and magnetic properties. The latter are green and incorporate oxygen, having the actual formula Cs2WO x Cl6-x and distinct optical absorption and emission behavior. The local-moment magnetism of the pure-red d(2) compounds reported here does not correspond to the appropriate Kotani model, suggesting undiscovered physics in these systems.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Arava Zohar, Kira E. Wyckoff, Rebecca C. Vincent, Thomas E. Mates, Ram Seshadri
Summary: As the use of Li-ion batteries becomes more widespread, it is crucial to find new electrode materials with improved stability, power extraction, and charge/discharge capabilities. Early transition metals like Nb and Mo have potential as next-generation anode materials, but Mo oxides have limitations due to their intermediate redox voltages. This study explores the use of redox-inactive cations to lower the voltage and improve performance of Mo-based oxide anodes, demonstrating the potential of using inductive effects to tailor the operating voltage of candidate anode materials.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Stephanie C. C. van der Lubbe, Ziliang Wang, Damien K. J. Lee, Pieremanuele Canepa
Summary: Sodium vanadium fluorophosphate (NVPF) is a promising intercalation electrode material with high operation voltage, large capacity, and long cycle life. However, the high voltage plateau and reduced sodium-ion diffusivity limit its energy density. This study investigates the potential substitution of vanadium with other transition metals to address these issues and improve the energy density of NVPF.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Ashlea R. R. Patterson, Rodrigo Elizalde-Segovia, Kira E. E. Wyckoff, Arava Zohar, Patrick P. P. Ding, Wiley M. M. Turner, Kenneth R. R. Poeppelmeier, Sri R. R. Narayan, Raphaele J. Clement, Ram Seshadri, Kent J. Griffith
Summary: The structure and lithium insertion behavior of Wadsley-Roth-derived NaNb13O33 phase were studied. It exhibits high discharge rate and cycle life, making it a promising anode material for fast-charging and high-power lithium-ion batteries.
CHEMISTRY OF MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Ziliang Wang, Tara P. Mishra, Weihang Xie, Zeyu Deng, Gopalakrishnan Sai Gautam, Anthony K. Cheetham, Pieremanuele Canepa
Summary: The development of high-performance sodium ion batteries requires improved electrode materials. The energy and power densities of NaSICON electrode materials show promise for large-scale energy storage applications. However, practical issues such as limited sodium extraction in low Na content NaSICONs present a challenge. Therefore, it is important to quantify the Na-ion mobility in a wide range of NaSICON electrodes.
ACS MATERIALS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Chen Sun, Zeyu Deng, Zhiyuan Li, Zhongwei Chen, Xuanyu Zhang, Jian Chen, Haipeng Lu, Pieremanuele Canepa, Rui Chen, Lingling Mao
Summary: Hybrid organic-inorganic antimony halides with high photoluminescence quantum yield (PLQY) have gained attention for their non-toxicity and stability. Five pairs of antimony halides with different structures were synthesized and characterized to investigate the factors contributing to high PLQY. The antimony halides with square pyramidal geometry exhibited near-unity PLQY, while those with seesaw dimmer geometry showed PLQY close to 0%. The longer Sb center dot center dot center dot Sb distances in the square pyramidal structures and other factors such as Sb-Cl distance and stability of antimony chlorides may influence PLQY. The findings provide valuable insights for the precise design of highly emissive materials in optoelectronic applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Greggory T. Kent, Jiale Zhuang, Kaitlin R. Albanese, Arava Zohar, Emily Morgan, Anna Kallistova, Linus Kautzsch, Alexander A. Mikhailovsky, Pratap Vishnoi, Ram Seshadri, Anthony K. Cheetham
Summary: This study successfully synthesized five new hybrid iodide perovskites through a low-temperature solid-state synthesis method. These materials exhibit good structural, calorimetric, optical, photoluminescence, and magnetic properties.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Aaron Jue Kang Tieu, Eunike Mahayoni, Yuheng Li, Zeyu Deng, Francois Fauth, Jean-Noel Chotard, Vincent Seznec, Stefan Adams, Christian Masquelier, Pieremanuele Canepa
Summary: The demand for cheaper and safer rechargeable batteries has led to a race to develop energy storage systems, with sodium-ion batteries emerging as a competitive alternative to lithium-ion batteries. By engineering the quantity of zirconium precursors, researchers have successfully synthesized zirconia-free Na SuperIonic CONductors (NZSP) as solid electrolytes, with impressive ionic conductivity and improved performance. These findings pave the way for further optimization of impurity-free complex solid electrolytes, which are crucial for the commercialization of solid-state batteries.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Juefan Wang, Abhishek A. Panchal, Pieremanuele Canepa
Summary: Ion transport in materials plays an important role, but the variability in reported experimental results introduces challenges for accurate prediction. Machine-learned potentials have the potential to overcome these challenges, but their capabilities need to be critically assessed. This study evaluates the quality of a machine-learning potential based on the moment tensor potential formulation for ion transport in materials, highlighting the importance of high-quality training sets and considering intrinsic defects in solid electrolytes. The limitations posed by short-time and high-temperature simulations for predicting room-temperature properties are also demonstrated.