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学者姓名：吴波
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Valleytronics, utilizing the valley degree of freedom in electrons, has potential for advancing the next-generation nonvolatile storage. However, practical implementation remains challenging due to the limited control over valleytronic properties. Here, we propose ferroelectric HfCl2/Sc2CO2 van der Waals heterostructure as a platform to overcome these limitations, enabling tunable and nonvolatile valleytronic behaviors. Our findings show that the electric polarization state of the Sc2CO2 monolayer governs the electronic properties of heterostructures. Positive polarization induces a direct gap at the valleys, enabling valleytronic functionality for excitation and readout via circularly polarized light, while negative polarization results in an indirect-gap, suppressing valleytronic behavior. Moreover, our transport simulations further demonstrate a polarization-dependent ferroelectric p-i-n junction with 8 nm possesses a maximum tunnel electroresistance (TER) ratio of 1.60 x 10(8)% at a bias of 0.5 eV. These results provide insights into ferroelectric-controlled valleytronic transitions and position the HfCl2/Sc2CO2 heterostructure as a promising candidate for energy-efficient valleytronic memory and nonvolatile storage applications.
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| GB/T 7714 | Cui, Zhou , Duan, Xunkai , Wen, Jiansen et al. Ferroelectric control of valleytronic nonvolatile storage in HfCl2/Sc2CO2 heterostructure [J]. | APPLIED PHYSICS LETTERS , 2025 , 126 (12) . |
| MLA | Cui, Zhou et al. "Ferroelectric control of valleytronic nonvolatile storage in HfCl2/Sc2CO2 heterostructure" . | APPLIED PHYSICS LETTERS 126 . 12 (2025) . |
| APA | Cui, Zhou , Duan, Xunkai , Wen, Jiansen , Zhu, Ziye , Zhang, Jiayong , Pei, Jiajie et al. Ferroelectric control of valleytronic nonvolatile storage in HfCl2/Sc2CO2 heterostructure . | APPLIED PHYSICS LETTERS , 2025 , 126 (12) . |
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High-entropy nitrides (HENs) have been extensively studied for their exceptional mechanical properties, making them promising candidates for surface modification in machining tools and aerospace materials. However, the mechanisms by which nitrogen content influences the structure and mechanical properties of HENs remain unclear. This study constructed a theoretical model for ordered FCC_(AlCrMoTiV)1-XNX HENs based on the site occupying fractions (SOFs) of metal atoms and the preferred occupying distribution (POD) of nitrogen atoms. Using density functional theory, we investigated the microscopic structure and mechanical properties of these nitrides. The results show that the nitrogen content significantly affects the lattice distortion of HENs and the strength of chemical bonding, thereby altering their mechanical properties. At the ground state, the lattice distortion reaches a minimal value when the nitrogen content is 46.67 %, and the Young's modulus E, and hardness H are 361.06, and 22.58 GPa, respectively. In addition, we further predicted the temperature- dependent lattice distortion and mechanical properties of FCC_(AlCrMoTiV)1-XNX HENs. When nitriding reaches saturation, lattice distortion is most strongly influenced by temperature. The HEN with 41.82 % nitrogen content exhibits the most outstanding mechanical properties. Even when the temperature rises to 1273 K, it maintains a hardness of 17.38 GPa and retains its ductility.
Keyword ：
Ab initio molecular dynamics (AIMD) Ab initio molecular dynamics (AIMD) High-entropy nitrides (HENs) High-entropy nitrides (HENs) Lattice distortion Lattice distortion Mechanical properties Mechanical properties Nitrogen content Nitrogen content Site preference Site preference
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| GB/T 7714 | Qian, Cheng , Chen, Xingyu , Su, Longju et al. The influence of N content on structures and mechanical properties of FCC_ (AlCrMoTiV)1-XNX high-entropy nitrides: A density functional theory (DFT) study based on site preference [J]. | COMPUTATIONAL MATERIALS SCIENCE , 2025 , 251 . |
| MLA | Qian, Cheng et al. "The influence of N content on structures and mechanical properties of FCC_ (AlCrMoTiV)1-XNX high-entropy nitrides: A density functional theory (DFT) study based on site preference" . | COMPUTATIONAL MATERIALS SCIENCE 251 (2025) . |
| APA | Qian, Cheng , Chen, Xingyu , Su, Longju , Zhang, Xiaoqiong , Chen, Rong , Wen, Jiansen et al. The influence of N content on structures and mechanical properties of FCC_ (AlCrMoTiV)1-XNX high-entropy nitrides: A density functional theory (DFT) study based on site preference . | COMPUTATIONAL MATERIALS SCIENCE , 2025 , 251 . |
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ContextThe rotating arc plasma technique for the synthesis of nitrogen-doped graphene capitalizes on the distinctive attributes of plasma, presenting a straightforward, efficient, and catalyst-free strategy for the production of nitrogen-doped graphene. However, experimental outcomes generally fail to elucidate the atomic-level mechanism behind this process. Our research utilizes molecular dynamics simulations to explore theoretically the formation of radicals during the plasma-driven reaction between methane (CH4) and nitrogen (N-2). The simulations present a complex reaction system comprising nine principal species: CH4, CH3, CN, CH2, HCN, CH, N-2, H-2 and H. Notably, HCN and CN emerge as pivotal precursors for nitrogen doping. Optimal nitrogen concentrations enhance the synthesis of these precursors, whereas excessive nitrogen suppresses the formation of C-2 species, impacting the yield of nitrogen-doped graphene. Conversely, higher methane concentrations stimulate the generation of carbon radicals, augmenting the production of HCN and CN and thus, influencing the properties of the synthesized material. This work is expected to lay a theoretical foundation for the refinement of nitrogen-doped graphene synthesis processes.MethodsIn this investigation, we employed the LAMMPS software package to explore the formation of free radicals during the methane-nitrogen reaction via molecular dynamics (MD) simulations. These simulations were conducted under an NVT ensemble, maintaining a constant temperature of 3500 K with a time step of 0.1 fs over a duration of 1000 ps. To reduce the variability and enhance the reliability of the simulation outcomes, each simulation was meticulously conducted three times under identical parameters for subsequent statistical analysis.
Keyword ：
Methane Methane Molecular Dynamics Molecular Dynamics Nitrogen gas Nitrogen gas Radicals Radicals
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| GB/T 7714 | Dong, Chuanhao , Li, Minglin , Yang, Hai et al. Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights [J]. | JOURNAL OF MOLECULAR MODELING , 2025 , 31 (2) . |
| MLA | Dong, Chuanhao et al. "Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights" . | JOURNAL OF MOLECULAR MODELING 31 . 2 (2025) . |
| APA | Dong, Chuanhao , Li, Minglin , Yang, Hai , Huang, Yanyi , Wu, Bo , Hong, Ruoyu . Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights . | JOURNAL OF MOLECULAR MODELING , 2025 , 31 (2) . |
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The LiFePO4 cathode material possesses a low diffusion coefficient and exhibits poor electronic conductivity, respectively due to its uniaxial ion channel and inherent semiconductor properties. To address these limitations, Co and Nb doping emerges as a vital solution owing to their similar ionic radii and stable valence states. In this study, density functional theory (DFT) is employed to investigate the impact of Co and Nb doping on the electrochemical and mechanical properties of LiFePO4. The results reveal that the dopants lead to an expansion in the lattice constant of LiFePO4. Furthermore, doping brings about a significant reduction in the volume change rate (0.3% for Co doping and 1% for Nb doping), resulting in enhanced transmission of lithium ions. Specifically, Co and Nb doping elevate the lithium removal voltage of LiFePO4 from 3.44 to 3.96 V and 3.8 V, respectively. Furthermore, these doping processes enhance the material's mechanical properties. It is worth noting that the doping of Co and Nb reduces the migration barrier and increases the diffusion rate of lithium ions. It is observed that the proximity to the doped ion increases the energy barrier, whereas moving away from the doped ion decreases the energy barrier, emphasizing the significant influence of dopant ions on the local energy barrier. Additionally, after doping, the operating voltage of the battery experiences a significant increase. Overall, the selected elements in this study demonstrate promising potential to enhance the performance of LiFePO4 cathode materials, offering encouraging prospects for future advancements in battery technology.
Keyword ：
Discharge rate Discharge rate First-principles First-principles LiFePO4 LiFePO4 Lithium removal voltage Lithium removal voltage Transition state Transition state
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| GB/T 7714 | Lv, Zhi , Li, Minglin , Yang, Hai et al. The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb [J]. | JOURNAL OF SOLID STATE ELECTROCHEMISTRY , 2024 , 28 (8) : 2873-2883 . |
| MLA | Lv, Zhi et al. "The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb" . | JOURNAL OF SOLID STATE ELECTROCHEMISTRY 28 . 8 (2024) : 2873-2883 . |
| APA | Lv, Zhi , Li, Minglin , Yang, Hai , Lin, Junxiong , Luo, Jing , Hong, Ruoyu et al. The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb . | JOURNAL OF SOLID STATE ELECTROCHEMISTRY , 2024 , 28 (8) , 2873-2883 . |
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In this study, a simple route for the synthesis of hierarchical W18O49 assembled by nanowires is reported. The morphologies and formation of W18O49 single-crystal could be controlled by changing the concentration of WCl6-ethanol solution. This synthesis strategy has the advantages that the hierarchical W18O49 microspheres could be economic synthesized at 180 degrees C without adding additives. Furthermore, efficient optical absorption properties in ultraviolet, visible and near-infrared region were obtained for the hierarchical W18O49 microspheres comparing with nanowires. These results will further promote the research of tungsten-based oxide nanomaterials.
Keyword ：
Hierarchical structure Hierarchical structure Nanowire Nanowire Optical absorption Optical absorption Solvothermal synthesis Solvothermal synthesis W18O49 W18O49
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| GB/T 7714 | Xiong, Yuanpeng , Wu, Bo , Lin, Yuanzhi et al. Facile synthesis of hierarchical W18O49 microspheres by solvothermal method and their optical absorption properties [J]. | DISCOVER NANO , 2024 , 19 (1) . |
| MLA | Xiong, Yuanpeng et al. "Facile synthesis of hierarchical W18O49 microspheres by solvothermal method and their optical absorption properties" . | DISCOVER NANO 19 . 1 (2024) . |
| APA | Xiong, Yuanpeng , Wu, Bo , Lin, Yuanzhi , Zhang, Mingwen , Chen, Jintian . Facile synthesis of hierarchical W18O49 microspheres by solvothermal method and their optical absorption properties . | DISCOVER NANO , 2024 , 19 (1) . |
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The toxicity of lead and instability are crucial factors hindering the commercialization of lead-based halide perovskite materials. In recent years, copper has been considered as one of the promising alternatives to lead in perovskites due to its abundance, environmental friendliness, and unique electronic structure. A bunch of new copper-based perovskite-like materials have been synthesized and their physical properties and chemical stabilities have been explored. However, there is still a lack of a comprehensive and systematic overview regarding copper-based perovskites and perovskite-like halides from the molecular level perspective. Therefore, focusing on the molecular structure, this review provides a summary of the crystal structures, electronic properties, and application principles of copper-based all-inorganic and organic-inorganic hybrid perovskites and perovskite-like halides. Furthermore, we have discussed the limitations of copper-based perovskites and perovskite-like halides, as well as provided our outlook on their future development directions.
Keyword ：
Application principles Application principles Copper -based perovskites Copper -based perovskites Electronic properties Electronic properties Molecular level Molecular level Perovskite-like halides Perovskite-like halides
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| GB/T 7714 | Wen, Jiansen , Rong, Kun , Jiang, Linqin et al. Copper-based perovskites and perovskite-like halides: A review from the perspective of molecular level [J]. | NANO ENERGY , 2024 , 128 . |
| MLA | Wen, Jiansen et al. "Copper-based perovskites and perovskite-like halides: A review from the perspective of molecular level" . | NANO ENERGY 128 (2024) . |
| APA | Wen, Jiansen , Rong, Kun , Jiang, Linqin , Wen, Cuilian , Wu, Bo , Sa, Baisheng et al. Copper-based perovskites and perovskite-like halides: A review from the perspective of molecular level . | NANO ENERGY , 2024 , 128 . |
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The cell structures and mechanical properties (i.e., hardness, Young 's modulus, shear modulus, and Poisson 's ratio) of (Hf 0.2 Zr 0.2 Ti 0.2 Nb 0.2 Ta 0.2 )C (HEC) and (Hf 0.2 Zr 0.2 Ti 0.2 Nb 0.2 Ta 0.2 )N (HEN) high-entropy ceramics were simulated by special quasi-random structure (SQS) and general random structure (GRS) with atomic occupation preference based on the first-principles density functional theory. The results show that compared to SQS, the cell structure constructed by GRS is more realistic, which is verified via scanning electron microscopy, high resolution transmission electron microscopy and energy dispersive spectroscopy. The mechanical properties simulated by GRS were also determined by microhardness and dynamic elastic modulus testers. The hardness, Young 's modulus ,shear modulus and Poisson 's ratio predicted by GRS are 23.07 GPa, 449.71 GPa, 183.28 and 0.227 for HEC and 22.96 GPa, 413.71 GPa, 162.47 and 0.241 for HEN, which are in a reasonable agreement with the measured results (i.e., 22.05 +/- 0.32 GPa, 433 +/- 12 GPa, 172 +/- 18 GPa, 0.21 for HEC and 22.12 +/- 0.13 GPa, 372 +/- 23 GPa, 158 +/- 11 GPa, 0.23 for HEN). This work can provide a promising reference for preparing high-entropy non-oxide ceramics via the prediction.
Keyword ：
Atomic site occupation Atomic site occupation High-entropy ceramics High-entropy ceramics Materials computation Materials computation Mechanical property Mechanical property
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| GB/T 7714 | Song, Wuyang , Lu, Youjun , Wang, Chuyun et al. Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure [J]. | JOURNAL OF ALLOYS AND COMPOUNDS , 2024 , 1002 . |
| MLA | Song, Wuyang et al. "Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure" . | JOURNAL OF ALLOYS AND COMPOUNDS 1002 (2024) . |
| APA | Song, Wuyang , Lu, Youjun , Wang, Chuyun , Xu, Jiahao , Liu, Xiang , Ma, Bo et al. Atomic arrangement and mechanical properties of high-entropy nonoxide ceramics simulated via location preference-based disordered random structure . | JOURNAL OF ALLOYS AND COMPOUNDS , 2024 , 1002 . |
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In the preparation of Sn-Pb alloyed perovskite, a large amount of stannous fluoride (SnF2) additive is often employed to inhibit the oxidation of Sn2+ ions. However, excessive SnF2 deteriorates quality of the film, photoelectric conversion efficiency (PCE) and stability of the device. Therefore, the development of new antioxidants at low doses is essential to achieve high-performance Sn-Pb alloyed perovskite solar cells. In this study, a two-step process was used to prepare Sn-Pb alloyed perovskite film. In the first step, low-dose stannous iso-octanoate (SnOct2) was introduced to replace SnF2 to inhibit the oxidation of Sn2+. This study showed that the additive could improve the crystallization quality of the film, and the average grain size of the film with SnOct2 could reach 850 nm while the amount of grain boundaries was reduced. The film with the addition of SnOct2 still contained 93.5% Sn2+ after storage for 7 d in the glove box. And due to the excellent oxidation resistance of SnOct2, the device with the additional SnOct2 had a lower defect state density, which was reduced from 7.20x1015 to 4.74x1015 cm-3, inhibiting the non-radiative recombination. In addition, SnOct2 improved the surface energy levels of perovskite films. Finally, PCE of Sn-Pb alloyed perovskite cell supplemented with 0.030 mmol SnOct2 reached 17.25%, superior to that of device supplemented with 0.10 mmol SnF2 (11.63%). After storage in nitrogen for 50 d, more than 70% of initial PCE was still preserved.
Keyword ：
additive engineering additive engineering Sn-Pb alloyed perovskite Sn-Pb alloyed perovskite solar cell solar cell stability stability two-step method two-step method
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| GB/T 7714 | Wang, Yu , Xiong, Hao , Huang, Xiaokun et al. Regulation of Low-dose Stannous Iso-octanoate for Two-step Prepared Sn-Pb Alloyed Perovskite Solar Cells [J]. | JOURNAL OF INORGANIC MATERIALS , 2024 , 39 (12) : 1339-1347 . |
| MLA | Wang, Yu et al. "Regulation of Low-dose Stannous Iso-octanoate for Two-step Prepared Sn-Pb Alloyed Perovskite Solar Cells" . | JOURNAL OF INORGANIC MATERIALS 39 . 12 (2024) : 1339-1347 . |
| APA | Wang, Yu , Xiong, Hao , Huang, Xiaokun , Jiang, Linqin , Wu, Bo , Li, Jiansheng et al. Regulation of Low-dose Stannous Iso-octanoate for Two-step Prepared Sn-Pb Alloyed Perovskite Solar Cells . | JOURNAL OF INORGANIC MATERIALS , 2024 , 39 (12) , 1339-1347 . |
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Two-dimensional (2D) perovskites and InX (X=Se, Te) monolayers have garnered global attention due to their extraordinary performance as environment-friendly and low-cost candidates for photoelectric and photocatalytic applications. Herein, we provided a comprehensive understanding on the crystal structures, stabilities, electronic and optical properties of lead-free Cs3Bi2I9/InX (X=Se, Te) van der Waals (vdW) heterostructures as well as their potential applications in photoelectric conversion and photocatalysis based on density functional theory calculations. It is highlighted that Cs3Bi2I9/InX heterostructures exhibit significantly reduced bandgaps and enhanced light absorption capacity, along with noticeable improvements in carrier mobilities compared to their corresponding monolayers. By combining the type-II band edge natures with appropriate bandgap vales, Cs3Bi2I9/InX heterostructures hold tremendous potential in the fields of photoelectric conversion and photocatalysis applications. It is worth emphasizing that the maximum photoelectric conversion efficiencies of Cs3Bi2I9/InSe and Cs3Bi2I9/InTe heterostructure film solar cells are 24.11 % and 26.23 %, respectively. The present results will provide fundamental understanding and good theoretical guidance for rationally constructing vdW heterostructures based on 2D perovskites in the field of photo energy conversion.
Keyword ：
Density functional theory calculations Density functional theory calculations Photocatalysis Photocatalysis Photoelectric conversion Photoelectric conversion Two-dimensional lead-free perovskite Two-dimensional lead-free perovskite Van der waals heterostructures Van der waals heterostructures
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| GB/T 7714 | Wen, Jiansen , Xie, Maojie , Sa, Baisheng et al. Unveiling the photoelectric and photocatalytic promise of two-dimensional lead-free perovskite/InX (X=Se, Te) van der Waals heterostructures [J]. | SURFACES AND INTERFACES , 2024 , 48 . |
| MLA | Wen, Jiansen et al. "Unveiling the photoelectric and photocatalytic promise of two-dimensional lead-free perovskite/InX (X=Se, Te) van der Waals heterostructures" . | SURFACES AND INTERFACES 48 (2024) . |
| APA | Wen, Jiansen , Xie, Maojie , Sa, Baisheng , Miao, Naihua , Wen, Cuilian , Wu, Bo et al. Unveiling the photoelectric and photocatalytic promise of two-dimensional lead-free perovskite/InX (X=Se, Te) van der Waals heterostructures . | SURFACES AND INTERFACES , 2024 , 48 . |
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Some multi-principal element alloy (MPEA) catalysts may exhibit the ability to promote the hydrogen evolution reaction (HER) and maintain stability under acidic conditions. Here, we investigated the impact of ordered behavior and surface oxidation of FCC_CoCrFeNi and Co 0.35 Cr 0.15 Fe 0.2 Mo 0.1 Ni 0.2 MPEAs on HER performance through first-principles calculations. The ordering behaviors of MPEAs were described using L12_AuCu3 2 _AuCu 3 sub- lattice model and the predicted site occupying fractions (SOFs). And we found that the catalytic activity of single intermediate *H at top or bridge adsorption sites surpassed that at the hollow site. However, the hollow site exhibits strong adsorption towards *H, resulting in the transfer of *H from other sites to hollow site. Meanwhile, compared to those containing only hydrogen, MPEAs with both hydrogen and oxygen exhibit lower over- potentials, primarily due to oxygen facilitating hydrogen adsorption and subsequent desorption from MPEA surfaces, thus, such fundamental finding highlights the beneficial role of alloy surface oxidation in promoting HER performance. Furthermore, the overpotential values of the three slab models based on SOFs are similar, demonstrating considerably consistent atomic distribution behaviors, thereby better reflecting the overall catalytic performance of ordered MPEAs. These explorations bring new insights into the ordered behavior and surface oxidation of MPEAs in HER catalysis.
Keyword ：
Catalytic mechanism Catalytic mechanism Computational materials science Computational materials science Hydrogen evolution reaction (HER) Hydrogen evolution reaction (HER) Multi-principal element alloys (MPEAs) Multi-principal element alloys (MPEAs) Site preference Site preference
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| GB/T 7714 | Weng, Liangji , Zhang, Xiaoqiong , Su, Longju et al. Prediction of the catalytic mechanism of hydrogen evolution reaction enhanced by surface oxidation on FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 multi-principal element alloys based on site preference [J]. | APPLIED SURFACE SCIENCE , 2024 , 672 . |
| MLA | Weng, Liangji et al. "Prediction of the catalytic mechanism of hydrogen evolution reaction enhanced by surface oxidation on FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 multi-principal element alloys based on site preference" . | APPLIED SURFACE SCIENCE 672 (2024) . |
| APA | Weng, Liangji , Zhang, Xiaoqiong , Su, Longju , Qian, Cheng , Cai, Qi , Xie, Tianliang et al. Prediction of the catalytic mechanism of hydrogen evolution reaction enhanced by surface oxidation on FCC_CoCrFeNi and Co0.35Cr0.15Fe0.2Mo0.1Ni0.2 multi-principal element alloys based on site preference . | APPLIED SURFACE SCIENCE , 2024 , 672 . |
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