Article
Physics, Multidisciplinary
Lei Zheng, Xiaojun Yang, Jian Li, Ruhui Yang, Hengze Qu, Xiangyu Guo, Shiping Huang, Shengli Zhang
Summary: This study provides a detailed comparison of the seven polymorphs of VOPO4 using density functional theory (DFT). The results show that six of them are indirect bandgap semiconductors, one is a direct bandgap semiconductor, and one is an insulator. These findings shed light on the potential applications of VOPO4.
Article
Chemistry, Inorganic & Nuclear
Fatima Safieddine, Fouad El Haj Hassan, Michel Kazan
Summary: In this study, the FP-LAPW thorn lo method was used to investigate the properties of Ga2O3, including structural, electronic, elastic, optical, thermodynamic, and transport properties. The results show that Ga2O3 has potential applications in optoelectronics and thermoelectrics.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
Long Lin, Donglin Pang, Pei Shi, Linlin Su, Zehua Chen, Zhanying Zhang
Summary: In this paper, the electronic structure, magnetic and optical properties of single Mn, single Mo, and (Mn, Mo) co-doped SnSe2 were investigated using density functional theory. The results show that doping single Mn and single Mo can induce magnetism in SnSe2, and further enhancement of magnetism can be achieved by co-doping. In addition, the introduction of dopants also improves the absorption intensity of SnSe2 in the visible light range.
Article
Chemistry, Inorganic & Nuclear
Xin-Yu Wei, Xiao-Ying Wang, Yu Zhang, Shao-Ming Ying, Jian-Han Zhang
Summary: Polymorphs of ZnHPO3·2H(2)O with centrosymmetry (Cmcm) and noncentrosymmetry (C2) structures were synthesized using modified solution evaporation and seed-crystal-induced secondary nucleation methods. Cmcm-ZnHPO3·2H(2)O exhibited a 2D layered structure with octahedral coordination of zinc atoms, while C2-ZnHPO3·2H(2)O featured both tetrahedral and octahedral coordination and a 3D electroneutral framework of tfa topology. C2-ZnHPO3·2H(2)O demonstrated weak second harmonic generation (SHG) response and potential as a nonlinear optical material.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Chundan Lin, Yuying Zhao, Yanbing Liu, Wansong Zhang, Changjin Shao, Zhenqing Yang
Summary: Lead-free halide double perovskite materials have advantages such as high optical absorption efficiency, adjustable bandgap, and low cost, making them environmentally friendly substitutes for lead-based halide perovskite materials. This study investigated the Cs2NaSbX6 (X = Cl, Br, I) systems with elements alloying and found that bandgaps turned from indirect to direct with a 50% alloying concentration. This work provides a theoretical basis for bandgap regulation and development of new non-toxic and environmentally friendly solar materials.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Chemistry, Physical
Yaming Zhang, Wuduan Zhao, Jun Lu, Yunfeng Zhang, Haibao Zhang, Xiaojun Li
Summary: Graphdiyne (GDY) is a promising two-dimensional carbon material with unique structural features. In this study, a series of AuGen-GDY complexes were designed and systematically studied. The adsorption of endohedral AuGen clusters on GDY surface was found to be stable, and the electronic and optical properties of the complexes were analyzed. This study highlights the importance of endohedral cluster adsorption on GDY surface and provides insights for the synthesis of novel GDY-based cluster-assembled materials.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Multidisciplinary
Xie Huang, Qiao Wu, Rong Dai, Jing Ning, Lei Zhang, Wei Wang, Suqing Xue, Junfeng Yan, Fuchun Zhang, Weibin Zhang
Summary: Based on first-principles density functional theory, the electronic structure, optical and lattice dynamical properties of AgGaS2 crystal were calculated. The results demonstrate that AgGaS2 is a promising infrared nonlinear optical crystal with good nonlinear optical coefficient and suitable birefringence.
RESULTS IN PHYSICS
(2022)
Article
Physics, Applied
Jia Xin Wang, Gui Li Liu, Lin Wei, Guo Ying Zhang
Summary: In this study, the elastic properties, electronic structure, and optical properties of arsenene substituted with B, Al, and Ga atoms were investigated using density functional theory. The results show that B-substituted arsenene exhibits the best structural stability, followed by Ga-substituted arsenene, and Al-substituted arsenene has the least stability. The substitution of X atoms leads to changes in the mechanical and optical properties of arsenene, as well as anisotropy in its optical properties.
MODERN PHYSICS LETTERS B
(2023)
Article
Physics, Condensed Matter
Yue Dong, Wei Lin, Jinjian Yan, Changjie Zhou, Shuping Li, Junyong Kang
Summary: BAlN exhibits intriguing properties for both fundamental research and potential applications in optoelectronic devices operating in the deep ultraviolet spectral ranges, featuring crystal lattice constants following Vegard's law, converted band gaps, and larger electron mobility. BAlN with a direct band gap shows promising potential for electronic and optoelectronic devices in the UVC range.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Yu Liang, Wei Li, Baohui Bei, Chong Li, Zetian He, Xuan Wang, Run Zhou, Hao Ding, Shu Li
Summary: A series of TiO2 pillared sericite nanocomposites were prepared and their structure and properties were studied. The best photocatalytic properties were observed in the TiO2 pillared sericite composite calcined at 800 degrees C. Trapping experiment revealed the participation order of active species during the photodegradation process. Sericite enhances the photocatalytic activity of TiO2 pillared sericite nanocomposite. Sericite shows promise as a substrate in the field of photocatalysis due to its good photocatalytic activity, availability, and recyclability.
APPLIED CLAY SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Juanli Zhao, Peiying Wang, Yuchen Liu, Bin Liu, Haixuan Xu
Summary: This study systematically investigated the electronic structures, mechanical and optical properties of the organo-inorganic hybrid perovskite CH3NH3PbI3 in different crystal structures. The results indicate significant effects of crystal structure and CH3NH3 molecular orientation on the material properties.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Jing Xu, Qingfeng Wu, Zhiyuan Sun, Nsajigwa Mwankemwa, Wei-bin Zhang, Wen-xing Yang
Summary: The electronic, optical, and photocatalytic properties of Au-adsorbed MoSi2N4 systems are predicted to change significantly, offering greater potential in different fields based on first principles calculations.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Diwen Liu, Huan Peng, Huihui Zeng, Rongjian Sa
Summary: This study compares the stability, mechanical, electronic, and optical properties of different nitride and phosphide semiconductors. The results show that certain barium-based phosphide compounds have stable structures and exhibit suitable band gaps and strong optical absorption. Among them, gamma-Ba(Zn0.5Cd0.5)2P2 is a stable, non-toxic, and ductile material with excellent optoelectronic properties.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Physics, Condensed Matter
Yanzong Wang, Yuan Tao, Qinfang Zhang, Rui Huang, Benling Gao, Zhongwen Li, Guannan Li, Nan Hu
Summary: In this study, the structural, elastic, electronic, and optical properties of Janus Zr2COT (T = S, Se, and Te) MXenes were investigated using first-principles calculations. The results showed that these MXenes possess good stability and tunable electronic and optical properties, indicating their potential applications in sensors and optoelectronic nanodevices.
SOLID STATE COMMUNICATIONS
(2022)
Article
Optics
Jiajia Han, Yuanyuan Yang, Ya'nan Hu, Xiang Huang, Yongjin Lin, Qinghao Han, Xingjun Liu, Cuiping Wang
Summary: This study investigates the optical properties of rare-earth doped K3LuSi2O7 phosphor using first-principles calculations. It is found that the band gap of K3LuSi2O7 can be modified by doping rare-earth elements and applying external pressure, allowing the tuning of its absorption spectrum. These findings provide a theoretical foundation for the development of phosphors with specific luminescence characteristics.
JOURNAL OF LUMINESCENCE
(2022)
Article
Chemistry, Multidisciplinary
Xiaodong Zhu, Ziyi Cao, Wenjie Wang, Haijing Li, Juncai Dong, Shangpeng Gao, Dongxiao Xu, Lei Li, Jianfeng Shen, Mingxin Ye
Summary: The manganese-vanadium hybrid K-V2C@MnO2 cathode, designed with MnO2 nanosheets uniformly formed on a V2CTX MXene surface, shows excellent electrochemical performance for aqueous ZIBs due to high conductivity, abundant active sites, and the synergistic reaction. It achieves a high specific capacity of 408.1 mAh g(-1) at 0.3 A g(-1) and maintains 119.2 mAh g(-1) at a high current density of 10 A g(-1) over 10000 cycles, outperforming almost all reported Mn-based cathodes in aqueous ZIBs.
Article
Chemistry, Multidisciplinary
Junhui Weng, Shang-Peng Gao
Summary: The research investigated the structure, stability, and thickness-dependent properties of ultrathin crystalline calcium fluoride, and demonstrated the potential of adjusting layer thickness for practical applications. The material's large and tunable band gaps and superior dielectric properties suggest its prospect as an emerging 2D dielectric layer.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Engineering, Environmental
Dongxiao Xu, Ziyi Cao, Zhuolin Ye, Hong Zhang, Lipeng Wang, Matz John, Pei Dong, Shangpeng Gao, Jianfeng Shen, Mingxin Ye
Summary: The study demonstrates a novel strategy by utilizing pi-pi interaction coupling between graphene and 2,3,6,7,10,11-Hexahydroxytriphenylene (HHTP) for in situ electrochemical oxidation, stabilizing the composite cathode GH for aqueous rechargeable zinc-ion batteries. The enhanced stability of GH cathode allows for high specific capacity and excellent rate and cycling stability under different discharge/charge conditions, providing a promising solution for improving the performance of organic materials in ZIBs.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Tian Wang, Guo-Xi Ren, He-Yi Xia, Zulipiya Shadike, Tao-Qing Huang, Xun-Lu Li, Si-Yu Yang, Ming-Wei Chen, Pan Liu, Shang-Peng Gao, Xiao-Song Liu, Zheng-Wen Fu
Summary: This study demonstrates the realization of additional capacity and highly reversible anionic redox process in the NaCr1-yVyS2 system by regulating the metal-ligand energy level. In situ X-ray absorption near edge structure (XANES) observation shows simultaneous cationic and anionic redox of Cr/V and S, with strong covalent interaction stabilizing the holes on the anions. This work provides insight into highly reversible anionic redox in layered compounds and showcases the feasibility of anionic redox chemistry based on hybridized bands with d-p covalence.
ADVANCED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Guang Yang, Wenxin Xu, Shang-Peng Gao
Summary: This study investigates the structural, electronic, and optical properties of ultrathin CeO2, providing insights into its phonon dispersion, band structure, density of states, and optical performance. The research reveals that monolayer CeO2 exhibits excellent in-plane optical performance in the ultraviolet region, making it suitable for photocatalytic and optoelectronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Wenjie Wang, Shang-Peng Gao
Summary: Carbon nitrides are emerging environmentally friendly photocatalysts for hydrogen production, and efforts have been made to improve their catalytic properties through element doping, composites construction, and morphology modification. Different combinations of building blocks and linkages in carbon nitride derivatives result in varied stabilities, electronic characters, and catalytic activities.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Engineering, Chemical
Jian Zhao, Qinglin Huang, Shangpeng Gao, Hongwei Piao, Quan Quan, Changfa Xiao
Summary: The research team developed a novel solar thermal conversion membrane using materials such as polyacrylonitrile nanofibers and polyvinylidene fluoride, which can achieve efficient water distillation and prevent salt accumulation, showing great potential for desalination and water purification.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Chemistry, Physical
Sixin Zhu, Dan Li, Qiang Wang, Zirui He, Yongpeng Wu, Huihong Lin, Long-Biao Huang, Hai Huang, Shangpeng Gao, Jianlu Wang, Zhirui Gong, Qi Qin, Xingjun Wang
Summary: In this study, a hybrid structure combining multilayer TMDs and a ferroelectric polymer is utilized to achieve passive control of optical properties. By modulating the electrical polarization in the ferroelectric polymer, the photoluminescence intensity in bilayer WSe2 can be regulated, leading to changes in the overall optical radiation efficiency.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Ziyi Cao, Xiaodong Zhu, Shangpeng Gao, Dongxiao Xu, Zengyao Wang, Zhuolin Ye, Lipeng Wang, Bin Chen, Lei Li, Mingxin Ye, Jianfeng Shen
Summary: By adding a dual-functional additive of polyethylene glycol (PEG) to the electrolyte, detrimental side reactions and Zn dendrites in aqueous zinc-ion batteries can be bypassed, resulting in a dendrite-free Zn anode with high Columbic efficiency and long cycling lifespan.
Article
Chemistry, Multidisciplinary
Tian Wang, Tao-Qing Huang, Xun-Lu Li, Lu Ma, Yu-Ke Wang, Yan Qiao, Shang-Peng Gao, Zulipiya Shadike, Zheng-Wen Fu
Summary: Transition metal doping can enhance the electrochemical properties of cathodes, but anomalous redox features were found in NaTi1-yVyS2. Higher voltage cathode materials can be achieved through strong hybridization, providing new opportunities for future layered cathodes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Lingyan Liang, Hengbo Zhang, Ting Li, Wanfa Li, Junhua Gao, Hongliang Zhang, Min Guo, Shangpeng Gao, Zirui He, Fengjuan Liu, Ce Ning, Hongtao Cao, Guangcai Yuan, Chuan Liu
Summary: The study investigates carrier transport/relaxation bilayer stacked amorphous oxide semiconductor thin-film transistors (AOS TFTs) to solve the mobility-stability conflict. The combination of charge transport layer (CTL) and charge relaxation layer (CRL) made of InSnZnO with different compositions and doping results in transistors with ultrahigh mobility and small voltage shifts. This design concept provides a promising route to address the mobility-stability conflict for high-end displays.
Article
Materials Science, Multidisciplinary
Zirui He, An-An Sun, Shang-Peng Gao
Summary: The effects of stacking sequences on the properties of h-BN are investigated through ab initio calculations. Three stable stackings are identified, and the tight-binding analysis based on Wannier functions provides a fresh perspective on interorbital coupling in h-BN. The discrepancies between ab initio and semiempirical results highlight the importance of accurate determination of carrier mobilities in h-BN.
Article
Chemistry, Physical
An-An Sun, Shang-Peng Gao
Summary: Contrary to existing consensus, few-layer hexagonal films exhibit symmetric rumpling instead of being perfectly flat, which enables them to cancel out the dipole and enhance stability and band gaps.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xiaodong Zhu, Wenjie Wang, Ziyi Cao, Shangpeng Gao, Mason Oliver Lam Chee, Xiang Zhang, Pei Dong, Pulickel M. Ajayan, Mingxin Ye, Jianfeng Shen
Summary: Aqueous zinc-ion batteries (ZIBs) hold potential as large-scale energy storage systems due to their eco-friendliness and low cost, with the development of stable performance through the use of ZnxV2O5·nH2O nanobelts derived from highly conductive V2CTx MXene showing promising results in terms of stable cycling performance and high rate capacities.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Guang Yang, Shang-Peng Gao
Summary: This study elucidates the influence of vacuum spacing on the dielectric and optical properties of 2D materials and develops an effective method to accurately predict these properties, showing better agreement with experimental results and demonstrating enormous potential for investigating the properties of other 2D materials extensively and quantitatively.
