Article
Engineering, Electrical & Electronic
Roohoallah Zare, Hojat Allah Badehian
Summary: Density functional theory and the SIESTA code were used to investigate the electronic bandgap and optical spectra of zigzag boron nitride nanoribbons (n-ZBNNRs). The simulated nanoribbons were found to be semiconductors with a bandgap of 4.87-4.95 eV. The real part of the dielectric function suggested that ZBNNRs are negative refractive index materials. Additionally, the optical absorption of n-ZBNNRs was found to be anisotropic for different polarizations.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Materials Science, Multidisciplinary
Tuan V. Vu, I. V. Luzhnyi, G. L. Myronchuk, V. L. Bekenev, M. S. Bohdanyuk, A. A. Lavrentyev, B. V. Gabrelian, O. V. Parasyuk, O. Y. Khyzhun
Summary: The study reveals that Tl4PbI6 crystal has high quality, low hygroscopicity, high stability, and strong covalency. Using DFT calculations, it is confirmed that Tl4PbI6 is a direct band gap semiconductor with potential application in optoelectronic devices.
Article
Chemistry, Inorganic & Nuclear
Kazuki Yamaguchi, Yusuke Shobu, Ryohei Oka, Toshiyuki Masui
Summary: This study synthesized Ba2RE1-xCexTaO6 (RE = La, Gd, Y; 0 < x < 1) pigments and found that the bond length between RE3+ and O is positively correlated with the crystal field strength surrounding Ce3+. By controlling the crystal field intensity and concentration of Ce3+, the optical absorption wavelength and intensity of the Ba(2)RE(1-x)Ce(x)TaO(6) system can be changed to adjust the color.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Ceramics
Muhammad Tauseef Qureshi, Farman Ullah, Reda S. Abdel Hameed, M. Al Elimi, J. Humadi, A. M. Nassar, M. Badr, K. S. Abdel Halim, Murtaza Saleem
Summary: In this study, the properties of pure and Ag doped Cu2O materials were investigated using density functional theory and experimental methods. It was found that Ag doping significantly affected the thermoelectric properties and enhanced the optical parameters of Cu2O.
CERAMICS INTERNATIONAL
(2023)
Article
Nanoscience & Nanotechnology
Hong Tang, Santosh Neupane, Qimin Yan, Adrienn Ruzsinszky
Summary: In this study, the band structures and magnetic moments of strained and bent CrI3 nanoribbons were calculated, and the optical absorption and magneto-optical properties were investigated. The results show that narrow CrI3 nanoribbons have multiple magnetization states, increasing the controllability, and exhibit suitable exciton lifetimes for quantum information processing. Additionally, tensile strains and bending significantly modulate the optical and magneto-optical properties of CrI3 nanoribbons.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Physical
Taro Yamauchi, Manabu Hagiwara, Shinobu Fujihara
Summary: Two types of trivalent lanthanide ions were doped into cubic perovskite-type BaSnO3, with La3+ as the electron donor and luminescent Ln(3+) ions as the second dopant. Sm3+ exhibited strong photoluminescence and the effects on optical and electrical properties were studied by varying La3+ and Sm3+ contents. Changes in PL intensity and electrical resistivity were observed based on the concentrations of La3+ and Sm3+.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
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
Chemistry, Multidisciplinary
Yuling Song, Daobang Lu, Xiaoyu Huang
Summary: In this study, a quasi-one-dimensional P-substituted tellurene nanoribbon was proposed and its electronic and optical properties were investigated using density functional theory calculations. The results revealed that P-substituted tellurene nanoribbons exhibit excellent stability and optical absorption properties. These findings are of great significance for expanding the applications of group VI elements.
JOURNAL OF NANOPARTICLE RESEARCH
(2022)
Article
Engineering, Electrical & Electronic
K. Gunavathy, A. M. S. Arulanantham, K. Tamilarasan, C. Rangasami, M. Malathi, Mohd Shkir, S. AlFaify
Summary: The study demonstrates the synthesis of CZTS absorber thin films at low temperature without high-temperature annealing using modified spray pyrolysis technique. The influence of carrier gas pressure on the characteristics of the deposited films was studied, showing potential for mass production of environmentally friendly solar cells.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Chemistry, Physical
Feiyu Xiang, Yangfang Liao
Summary: The electronic structures and optical properties of uniformly ordered hexagonal Ge0.5Si0.5 alloys were studied using first-principle calculations. The results show that the hexagonal Ge0.5Si0.5 alloy is a direct bandgap semiconductor with a high absorption coefficient and several small absorption peaks.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Miao Liu, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma
Summary: The photocatalytic hydrogen evolution reaction by antimonene nanoribbon with halogen edge passivation shows enhanced performance under tensile strain larger than 4%, and the different halogen edges have varying effects on the electronic properties. The nanoribbons with hydrogen edge passivation exhibit valence band and conduction band maximums matching the redox potentials for water-splitting HER, indicating their potential as preferable candidates for solar light photocatalytic water splitting for hydrogen production.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Engineering, Electrical & Electronic
Yu-Ling Song, Dao-Bang Lu, Xiao-Yu Huang
Summary: The electronic and optical properties of N-doped narrow tellurene nanoribbons were investigated using first-principles calculations. The N-doped nanoribbons were found to be more stable than the pristine ones, and exhibited smaller direct bandgaps and higher peak values of the dielectric function. These findings expand the applications of group VI elements.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Energy & Fuels
Francisco M. C. da Silva, Rodrigo Szostak, Veronica C. Teixeira, Jose Carlos Germino, Marcio M. Soares, Ana Flavia Nogueira, Helio C. N. Tolentino
Summary: Metal halide perovskites are versatile materials with adjustable bandgap and emission properties, but they suffer from photo-structural-chemical instability. This study investigates the structural and optical responses of metal halide perovskite films under different atmospheres and stimuli. The results show that the evolution of the samples depends on the nature of excitation, radiation power density, and moisture conditions.
Article
Materials Science, Multidisciplinary
O. Y. Khyzhun, Tuan V. Vu, A. A. Lavrentyev, B. V. Gabrelian, N. M. Denysyuk, L. I. Isaenko, M. S. Molokeev, A. A. Goloshumova, A. Y. Tarasova
Summary: We report the successful growth of an optical quality K0.4Rb0.6Pb2Cl5 crystal by the Bridgman method and determine its crystal structure, electronic, and optical properties. The crystal crystallizes in the monoclinic space group P2(1)/c with specific unit-cell parameters. X-ray photoelectron spectroscopy (XPS) measurements reveal low hygroscopicity and partial alteration of the crystal surface. Different exchange-correlation potential approaches are used to study the filling of the valence and conduction bands, with the TB-mBJ + U + SOC approach showing the best agreement with experimental and theoretical data. The optical properties of K0.4Rb0.6Pb2Cl5 are elucidated based on first-principles calculations within the TB-mBJ + U + SOC model.
Article
Materials Science, Multidisciplinary
Nguyen Thanh Tien, Pham Thi Bich Thao, Le Vo Phuong Thuan, Dao Hoang Chuong
Summary: First-principles calculations were used to study the structural, electronic, transport, and optical properties of defective sawtooth penta-graphene nanoribbons (D-SSPGNRs). The results suggest that these materials have potential for future optoelectronic devices, showing semiconducting behavior with confined electronic states in the band gap and diverse optical properties in different polarization directions.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Guoqiang Gan, Fengquan Xu, Xinyong Li, Shiying Fan, Chunpeng Bai, Qidong Zhao, Moses O. Tade, Shaomin Liu, Wenjun Zhang
Summary: The influence of crystal phase on the electrocatalytic performance and active sites of CuFe2O4 spinel for the electrochemical dechlorination of 1,2-dichloroethane is studied. A higher activity and ethylene selectivity are observed for the cubic phase compared to the tetragonal phase, indicating the significant enhancement of electrocatalytic performance by the cubic crystal structure. The octahedral Fe atom on the surface of cubic CuFe2O4(311) is identified as the active site responsible for ethylene production with an energy barrier of 0.40 eV. This work highlights the importance of crystal phase engineering for optimizing electrocatalytic performance and provides an efficient strategy for the development of advanced electrocatalysts.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Jiarong Yao, Xinzi Tian, Bin Li, Zhaofeng Wang, Xiali Zhang, Jiansheng Jie, Fangxu Yang, Rongjin Li, Wenping Hu
Summary: A novel nonclassical crystallization mechanism is designed to reduce the defect density of organic single crystals and improve the mobility and optoelectronic properties of organic semiconductors. This research is of great significance for the development of next-generation electronics.
ADVANCED ELECTRONIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Jiarong Yao, Lingjie Sun, Yanling Xiao, Jinyu Liu, Jiansheng Jie, Xuying Liu, Fangxu Yang, Yajing Sun, Rongjin Li, Wenping Hu
Summary: This study investigates the relationship between surface free energy and crystallization tendency of 2D organic crystals, and proposes a surface free energy anisotropy factor to measure this tendency. Two organic compounds were studied, and the one with a larger surface free energy anisotropy factor showed a higher tendency for 2D crystallization.
SCIENCE CHINA-MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Fangyuan Kang, Yilin Lin, Shiwei Zhang, Zicong Tan, Xiang Wang, Jinglun Yang, Yung-Kang Peng, Wenjun Zhang, Chun-Sing Lee, Weiwei Huang, Qichun Zhang
Summary: Organic radical batteries (ORBs) with radical-branched polymers as cathode materials are considered as a promising solution for energy storage. A chemically stable polynitrosoarene (tris(4-nitrosophenyl)amine) is designed as an efficient cathode for ORBs, which exhibits remarkable reversible charge/discharge capability and high capacity. It can achieve a capacity of up to 300 mA h g(-1) (93% theoretical capacity) after 100 cycles at 100 mA g(-1) within a wide potential window. The material also shows outstanding cycle life with 85% capacity retention after 1000 cycles at 1000 mA g(-1), making it the best-reported organic radical cathode material for lithium-ion batteries.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Junye Cheng, Sijia Ran, Tian Li, Ming Yan, Jing Wu, Steven Boles, Bin Liu, Hassan Raza, Sana Ullah, Wenjun Zhang, Guohua Chen, Guangping Zheng
Summary: This study demonstrates the unprecedented elastic deformation ability of Ni-tetraphenylporphyrins (Ni-TCPP) MOF nanobelts, with a tensile strain as high as 14% and a yield strength-to-Young's modulus ratio exceeding the theoretical limit for crystalline materials. First-principles simulations suggest that the observed behavior of MOF crystals can be attributed to the conformation transition induced by mechanical deformation and the formation of helical configuration of dislocations under high stresses. The investigation of their mechanical and electromechanical properties shows that MOF materials have exciting application potential in biomechanics integrated systems, flexible electronics, and nanoelectromechanical devices.
ADVANCED MATERIALS
(2023)
Article
Engineering, Environmental
Murong Xi, Zhenjie Liu, Rui Sheng, Jiafeng Zhu, Yong Guo, Juan Ding, Xingchao Wang, Yue Zhang, Lei Wang, Zhipeng Sun, Wenjun Zhang, Jiulin Wang, Yudai Huang
Summary: Aggregation of ion-solvent in chaotropic salt solution acts as a catalyst for the dissolution of polyamide macromolecules, leading to the formation of exposed Lewis acid-base centers. This study examines the relationship between aggregate chemistry, Hofmeister effect, and Lewis acid-base chemistry from a new perspective. A new solvent system and phase conversion process for polyamides are designed, enabling their application as coating layers and binders.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Multidisciplinary Sciences
Yu Wang, Tairan Wang, Shuyu Bu, Jiaxiong Zhu, Yanbo Wang, Rong Zhang, Hu Hong, Wenjun Zhang, Jun Fan, Chunyi Zhi
Summary: The authors present a reverse micelle electrolyte structure that enhances the reversibility of the zinc metal anode, resulting in an ampere-hour-level pouch cell with a lifespan of five months. Aqueous zinc metal batteries have potential for grid energy storage, but their performance is hindered by the inadequate electrochemical reversibility of the zinc metal negative electrode.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Yan Wu, Tian Zhang, Lina Chen, Zhaohua Zhu, Lukuan Cheng, Shuai Gu, Zhiqiang Li, Zhongqiu Tong, Hui Li, Yifan Li, Zhouguang Lu, Wenjun Zhang, Chun Sing Lee
Summary: As a promising candidate for next-generation energy storage devices, Zn metal battery excels with their good safety, high specific capacity, and economic attractiveness. However, it still suffers from a narrow electrochemical window, notorious dendrite formation, and sluggish Zn ion transfer. Aqueous electrolyte engineering has been regarded as an effective way to improve these.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jinhui Chen, Jinwen Wang, Shuai Chen, Jing Pan, Ruofei Jia, Chaoqiang Wang, Xiaofeng Wu, Jiansheng Jie, Xiujuan Zhang
Summary: Monolayer organic crystals offer a unique opportunity for studying the charge transport of organic semiconductors due to their 2D nature. However, large-scale growth of these crystals is challenging. This study proposes a self-limited epitaxial growth strategy to achieve large-area patterned growth of monolayer organic crystals. By confining molecular nucleation and crystallization in wetting patterns, single nuclei are formed, promoting the assembly of organic molecules. This approach has enabled the centimeter-sized patterned growth of mixed monolayer organic crystals, with potential applications in high-performance optoelectronic devices.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Junpeng Xie, Dewu Lin, Hang Lei, Shuilin Wu, Jinliang Li, Wenjie Mai, Pengfei Wang, Guo Hong, Wenjun Zhang
Summary: This review summarizes the electrolyte and interphase engineering of aqueous batteries to overcome the drawbacks of the water-in-salt strategy and improve the performance of aqueous batteries. The state-of-the-art developments of electrolytes, electrode-electrolyte interphases, and electrodes are discussed, along with the challenges and prospects for electrolyte and interphase engineering beyond the water-in-salt strategy.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jinwen Wang, Zheng Ren, Jing Pan, Xiaofeng Wu, Jiansheng Jie, Xiaohong Zhang, Xiujuan Zhang
Summary: For the first time, a method of anchored crystal-seed epitaxial growth is developed for wafer-scale growth of 2D organic semiconductor single crystals. The crystal seed is firmly anchored on the liquid surface, ensuring steady epitaxial growth. This approach effectively eliminates substrate defects and enhances the 2D growth of organic crystals, providing a new avenue for high-performance organic electronics.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Analytical
Jie Sha, Weimin Liu, Xiuli Zheng, Yimin Guo, Xuewei Li, Haohui Ren, Yuanyuan Qin, Jiasheng Wu, Wenjun Zhang, Chun-Sing Lee, Pengfei Wang
Summary: In this study, a new polarity-sensitive probe TBPCPP was designed and synthesized for visualizing the polarity changes of lipid droplets and lipid-rich regions. Using two-photon fluorescence lifetime imaging microscopy, it was found that the polarity of lipid droplets decreased gradually during steatosis.
ANALYTICAL CHEMISTRY
(2023)
Article
Engineering, Biomedical
Shuaishuai Bian, Xiuli Zheng, Weimin Liu, Jihao Li, Zekun Gao, Haohui Ren, Wenjun Zhang, Chun-Sing Lee, Pengfei Wang
Summary: In this study, a highly-stable and bright aggregation induced emission (AIE) fluorophore (PTPE3 NP) was developed for dynamic fluorescence (FL) imaging of vascular dysfunction beyond the 1300 nm window during vascular-targeted photodynamic therapy (V-PDT). The PTPE3 NP showed excellent brightness and high resolution, enabling clear images of vasculature and real-time tracking of blood circulation. Furthermore, the PTPE3 NP allowed visualization of mesenteric and tumor vascular dysfunction and real-time monitoring of blood flow velocity (BFV) during V-PDT, providing a powerful approach to assess vascular responses and evaluate the efficacy of V-PDT.
Article
Materials Science, Multidisciplinary
Haoyu Jiang, Zhengjun Lu, Wei Deng, Fengquan Qiu, Yujian Zhang, Jialin Shi, Jiansheng Jie, Xiujuan Zhang
Summary: This paper presents a lateral homoepitaxy growth method that is compatible with scalable solution printing techniques, enabling the fabrication of centimeter-scale organic semiconductor single crystal arrays. The approach achieves high-uniformity morphology and low trap carrier density, leading to significantly improved organic field-effect transistor performance.
ACS MATERIALS LETTERS
(2023)
Article
Chemistry, Physical
Qingcui Liu, Qiaohong Su, Wenhua Cheng, Juan Ding, Wenjun Zhang, Jiulin Wang, Yonggang Wang, Xingchao Wang, Yudai Huang
Summary: In this study, Fe-Mo2C@CN was successfully synthesized by introducing Fe into the Mo-based catalyst, which suppressed the dissolution of Mo and improved the electrocatalytic performance for the oxygen evolution reaction (OER). Experimental and theoretical results revealed the role of Fe and the importance of lattice oxygen in the OER process, providing a theoretical basis for the application of Mo-based catalysts in water splitting.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2024)
