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学者姓名：温翠莲
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Abstract ：
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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Integrating two-dimensional (2D) ferroelectric materials into van der Waals (vdW) heterostructures for photocatalytic water splitting provides new opportunities to solve the energy crisis and environmental pollution. However, the effect of polarization reversal in the ferroelectric layer of ferroelectric-based heterostructures on the photocatalytic mechanism is still unclear. Herein, utilizing density functional theory alongside non-adiabatic molecular dynamics (NAMD) simulations, the photocatalytic mechanism of the As/In2Se3 vdW heterostructure is systematically investigated. The NAMD results revealed that the photo-generated charge carrier transfer pathway of the As/In2Se3 heterostructure follows the typical type-II pathway, irrespective of the polarization states of the In2Se3 layer. The ultrafast interlayer photo-generated hole transfer in As/In2Se3-P up arrow and electron transfer in As/In2Se3-P down arrow ensure efficient charge transport, thereby enhancing the utilization efficiency of carriers. Interestingly, by adjusting the polarization direction of the In2Se3 layer, the As/In2Se3-P up arrow and As/In2Se3-P down arrow can be employed for the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), respectively. In addition, introducing P doping can significantly reduce the overpotential of the HER using As/In2Se3-P down arrow. These results provide a new insight into the photo-generated charge carrier transfer pathway of 2D ferroelectric-based vdW heterostructures.
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| GB/T 7714 | Xiong, Rui , Zhang, Lili , Wen, Cuilian et al. Ferroelectric switching driven photocatalytic overall water splitting in the As/In2Se3 heterostructure [J]. | JOURNAL OF MATERIALS CHEMISTRY A , 2025 , 13 (6) : 4563-4575 . |
| MLA | Xiong, Rui et al. "Ferroelectric switching driven photocatalytic overall water splitting in the As/In2Se3 heterostructure" . | JOURNAL OF MATERIALS CHEMISTRY A 13 . 6 (2025) : 4563-4575 . |
| APA | Xiong, Rui , Zhang, Lili , Wen, Cuilian , Anpo, Masakazu , Ang, Yee Sin , Sa, Baisheng . Ferroelectric switching driven photocatalytic overall water splitting in the As/In2Se3 heterostructure . | JOURNAL OF MATERIALS CHEMISTRY A , 2025 , 13 (6) , 4563-4575 . |
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Localized high-concentration electrolytes (LHCEs) offer a new methodology to improve the functionality of conventional electrolytes. Understanding the impact of antisolvents on bulk electrolytes is critical to the construction of sophisticated LHCEs. However, the mechanism of how antisolvent modulates the electrochemical reactivity of the solvation structure in LHCEs remains unclear. In this work, the key correlation between the physicochemical properties of antisolvents and their corresponding Lithium-ion battery (LIBs) systems has been elucidated by comprehensive multiscale theoretical simulations combined with experimental characterizations. Nine antisolvents (chain ethers and cyclic non-ethers) are investigated in a typical lithium bis(fluorosulfonyl) imide/1,2-dimethoxymethane (LiFSI/DME) system. It is highlighted that the relative molecular masses of anti- solvents in the same class are positively correlated with the density. The viscosity of a liquid mixture consisting of DME and antisolvent in the same class is positively correlated with the magnitude of the interaction energy between them. Additionally, the self-diffusion coefficient of Li+ is also positively correlated with the sum of the interaction energies between Li+-DME and Li+-FSI-, which is also affected by the class of antisolvent. These results provide deep insights into the behavior and properties of LHCEs, which help to advance the design of high-performance LIBs.
Keyword ：
Antisolvent Antisolvent Density functional theory Density functional theory Electrolyte Electrolyte Lithium battery Lithium battery Molecular dynamics Molecular dynamics
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| GB/T 7714 | Yang, Zhanlin , Hu, Guolin , Wang, Chenyu et al. Solvation layer effects on lithium migration in localized High-Concentration Electrolytes: Analyzing the diverse antisolvent Contributions [J]. | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 683 : 817-827 . |
| MLA | Yang, Zhanlin et al. "Solvation layer effects on lithium migration in localized High-Concentration Electrolytes: Analyzing the diverse antisolvent Contributions" . | JOURNAL OF COLLOID AND INTERFACE SCIENCE 683 (2025) : 817-827 . |
| APA | Yang, Zhanlin , Hu, Guolin , Wang, Chenyu , Lin, Yuansheng , Shi, Zhichao , Chen, Jianhui et al. Solvation layer effects on lithium migration in localized High-Concentration Electrolytes: Analyzing the diverse antisolvent Contributions . | JOURNAL OF COLLOID AND INTERFACE SCIENCE , 2025 , 683 , 817-827 . |
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| GB/T 7714 | Chen, Rong , Weng, Liangji , Zhang, Chubo et al. "The influence of site preference on the elastic properties of FCC_CoCrFeNi multi-principal element alloy" (vol 965, 171426, 2023) [J]. | JOURNAL OF ALLOYS AND COMPOUNDS , 2025 , 1012 . |
| MLA | Chen, Rong et al. ""The influence of site preference on the elastic properties of FCC_CoCrFeNi multi-principal element alloy" (vol 965, 171426, 2023)" . | JOURNAL OF ALLOYS AND COMPOUNDS 1012 (2025) . |
| APA | Chen, Rong , Weng, Liangji , Zhang, Chubo , Zhao, Panhong , Su, Longju , Xie, Tianliang et al. "The influence of site preference on the elastic properties of FCC_CoCrFeNi multi-principal element alloy" (vol 965, 171426, 2023) . | JOURNAL OF ALLOYS AND COMPOUNDS , 2025 , 1012 . |
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In the face of escalating global warming and environmental pollution, innovative desalination approaches utilizing solar energy are crucial for addressing the freshwater resource crisis. Solar-driven interfacial evaporation desalination (SIED) systems have gained attention due to their eco-friendly and efficient approach to producing clean water by harnessing sunlight, with a focus on developing advanced photothermal conversion materials. MXenes, with their excellent hydrophilicity, rich chemical diversity, and distinguished photothermal response to light irradiation, are emerging as promising materials in high-efficiency SIED systems and have garnered increasing attention. Herein, the progress of MXenes for SIED systems to expedite real-world applications has critically examined. It is highlighted the structural diversity of MXenes, their synthesis methods, and tunable surface chemistries, which optimize broad-spectrum light absorption and solar energy utilization. The impact of photothermal conversion and water evaporation mechanisms is clearly elucidated. Thereafter, MXene-based membranes, hydrogels, aerogels, sponges and foams for water evaporation and desalination applications are systematically summarized and discussed. In SIED systems, MXene-based membranes demonstrate exceptional performance in scenarios requiring minimal volume or integration onto device surfaces, while other porous materials show robust performance in high-salinity and complex environments. Finally, we provide insightful perspectives on the key factors, forthcoming challenges, and future innovative directions for the exploration of MXene-based SIED systems.
Keyword ：
Desalination Desalination MXene MXene Photothermal conversion Photothermal conversion Solar-driven interfacial water evaporation Solar-driven interfacial water evaporation Water scarcity Water scarcity
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| GB/T 7714 | Wen, Cuilian , Li, Xiong , Yan, Siqing et al. Progress in MXene-based photothermal materials for solar-driven water evaporation and desalination [J]. | CHEMICAL ENGINEERING JOURNAL , 2025 , 510 . |
| MLA | Wen, Cuilian et al. "Progress in MXene-based photothermal materials for solar-driven water evaporation and desalination" . | CHEMICAL ENGINEERING JOURNAL 510 (2025) . |
| APA | Wen, Cuilian , Li, Xiong , Yan, Siqing , Wen, Jiansen , Zheng, Rongtao , Wang, Xinyi et al. Progress in MXene-based photothermal materials for solar-driven water evaporation and desalination . | CHEMICAL ENGINEERING JOURNAL , 2025 , 510 . |
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Electrides are a class of materials characterized by the localization of a portion of their electrons within specific interstitial regions, exhibiting properties akin to anions. In this study, we employed density functional theory calculations in conjunction with the Allen-Dynes modified McMillan equation to explore the electronic structure, lattice dynamics, and superconducting properties of the YTiSi electride. It is highlighted that YTiSi possesses localized interstitial electrons, confirming its zero-dimensional electride nature. Ab initio molecular dynamics simulations and phonon dispersion calculations demonstrate that YTiSi maintains its structural stability under moderate pressures. Notably, the application of external pressure leads to a significant increase in superconducting temperature (Tc), reaching a maximum value of 8.7 K at 36.8 GPa. The coupling between the in-plane atomic vibration modes and the electronic orbitals primarily dominates the electron-phonon coupling. Moreover, we unraveled that the physical origins of the pressure-induced superconductivity are the softening of the acoustic branches at the Z-point of the first Brillouin zone as well as the alterations in the electronic structures at the Fermi level. These findings not only elucidate the superconducting behavior of electride compounds but also hold promise for advancing quantum devices and high-efficiency electronic components through the application of external pressure.
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| GB/T 7714 | Xu, Zihao , Li, Jiaxiang , Liu, Peng-Fei et al. Phonon softening enhanced superconductivity in the YTiSi electride under pressure [J]. | JOURNAL OF MATERIALS CHEMISTRY C , 2025 , 13 (17) : 8753-8762 . |
| MLA | Xu, Zihao et al. "Phonon softening enhanced superconductivity in the YTiSi electride under pressure" . | JOURNAL OF MATERIALS CHEMISTRY C 13 . 17 (2025) : 8753-8762 . |
| APA | Xu, Zihao , Li, Jiaxiang , Liu, Peng-Fei , Xiong, Rui , Cui, Zhou , Wen, Cuilian et al. Phonon softening enhanced superconductivity in the YTiSi electride under pressure . | JOURNAL OF MATERIALS CHEMISTRY C , 2025 , 13 (17) , 8753-8762 . |
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Mesoporous bioactive glasses (MBGs) are gaining recognition in bone tissue engineering for their osteoblast differentiation-inducing properties and customizable structures. However, the challenge of peri-implantitis has hindered their broader application. To address this, double transition metal TiNbCTx MXene acted as near-infrared (NIR) photothermal agent, has been integrated with MBG nanospheres to develop novel multifunctional TiNbCTx/MBG (TNC/MBG) nanocomposites in this work. The results demonstrate that the TNC/MBG composites feature uniform mesoporous spherical MBG nanoparticles on TiNbCTx nanosheets, boasting a significantly enhanced specific surface area of up to 444.74 m(2) g(-1) and a more negative zeta potential than pristine MBG. Importantly, the TNC/MBG nanocomposites can effectively promote apatite formation, as well as the proliferation and viability of MC3T3-E1 cells. Moreover, it is highlighted that the TNC/MBG nanocomposites display remarkable photothermal conversion efficiency and stability, leading to over 95% antibacterial inhibition rates against both S. aureus and E. coli under NIR irradiation. These findings offer an appealing strategy to develop multifunctional TNC/MBG nanocomposites with enhanced biological activity and robust antibacterial properties, which shows great potential for various biomedical applications.
Keyword ：
antibacterial property antibacterial property biological behavior biological behavior mesoporous bioactive glass mesoporous bioactive glass photothermal conversion performance photothermal conversion performance TiNbCTx MXene TiNbCTx MXene
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| GB/T 7714 | Yan, Siqing , Ma, Qian , Wen, Cuilian et al. Enhanced Biological Behavior and Photothermal Antibacterial Performance of TiNbCTx MXene Modified Mesoporous Bioactive Glass Nanocomposites [J]. | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
| MLA | Yan, Siqing et al. "Enhanced Biological Behavior and Photothermal Antibacterial Performance of TiNbCTx MXene Modified Mesoporous Bioactive Glass Nanocomposites" . | ADVANCED FUNCTIONAL MATERIALS (2025) . |
| APA | Yan, Siqing , Ma, Qian , Wen, Cuilian , Luo, Lijin , Jin, Junhao , Li, Xiong et al. Enhanced Biological Behavior and Photothermal Antibacterial Performance of TiNbCTx MXene Modified Mesoporous Bioactive Glass Nanocomposites . | ADVANCED FUNCTIONAL MATERIALS , 2025 . |
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Currently, lithium-ion batteries have an increasingly urgent need for high-performance electrolytes, and additives are highly valued for their convenience and cost-effectiveness features. In this work, the feasibilities of fullerenes and fluorinated fullerenes as typical bis(fluorosulfonyl)imide/1,2-dimethoxymethane (LiFSI/DME) electrolyte additives are rationally evaluated based on density functional theory calculations and molecular dynamic simulations. Interestingly, electronic structures of C60, C60F2, C60F4, C60F6, 1-C60F8, and 2-C60F8 are found to be compatible with the properties required as additives. It is noted that that different numbers and positions of F atoms lead to changes in the deformation and electronic properties of fullerenes. The F atoms not only show strong covalent interactions with C cages, but also affect the C-C covalent interaction in C cages. In addition, molecular dynamic simulations unravel that the addition of trace amounts of C60F4, C60F6, and 2-C60F8 can effectively enhance the Li+ mobility in LiFSI/DME electrolytes. The results expand the range of applications for fullerenes and their derivatives and shed light on the research into novel additives for high-performance electrolytes.
Keyword ：
additives additives density functional theory density functional theory electrolytes electrolytes first-principle calculations first-principle calculations fullerenes fullerenes molecular dynamics molecular dynamics
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| GB/T 7714 | Pan, Haoyu , Yang, Zhanlin , Chen, Jianhui et al. Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries [J]. | MOLECULES , 2024 , 29 (13) . |
| MLA | Pan, Haoyu et al. "Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries" . | MOLECULES 29 . 13 (2024) . |
| APA | Pan, Haoyu , Yang, Zhanlin , Chen, Jianhui , Li, Hengyi , Wen, Cuilian , Sa, Baisheng . Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries . | MOLECULES , 2024 , 29 (13) . |
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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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Two-dimensional p-type/intrinsic/n-type (p-i-n) homojunction opens up exciting opportunities for the advancement of next-generation electronic and optoelectronic devices. However, it is urgent to explore superior two-dimensional materials for p-i-n homojunction to enhance optoelectronic performance. Herein, the electronic structures, optical properties of monolayer XYN3 (X=V, Nb, Ta; Y=Si, Ge), and the related p-i-n homojunctions are constructed and investigated systematically based on the framework of density function theory and non-equilibrium Green's function calculations. The electronic structures and optical absorption of these stable monolayers reveal that they show semiconductor characteristic with indirect bandgaps of 1.23 similar to 2.13 eV, which possess strong absorption of visible light. The simulations of the p-i-n homojunctions based on these monolayers highlight that VSiN3 and TaSiN3-based p-i-n junctions possess maximum photocurrent densities of 21.43 and 18.48 A/m(2), respectively. Moreover, the photoresponses of VSiN3 and TaSiN3-based p-i-n junctions can reach up to 0.61 and 0.55 A/W, respectively, demonstrating that VSiN3 and TaSiN3-based p-i-n junctions could be the ideal candidates for optoelectronic devices. Our work is expected to pave the way for the realization of 2D p-i-n homojunction optoelectronic devices.
Keyword ：
Density functional theory Density functional theory Non-equilibrium Green's function Non-equilibrium Green's function Photocurrent density Photocurrent density p-type/intrinsic/n-type homojunction p-type/intrinsic/n-type homojunction Two-dimensional optoelectronic materials Two-dimensional optoelectronic materials
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| GB/T 7714 | Cui, Zhou , Huang, Chen , Yu, Yadong et al. Two-dimensional XYN3 (X=V, Nb, Ta; Y=Si, Ge): Promising optoelectronic materials in photovoltaic photodetectors [J]. | SURFACES AND INTERFACES , 2024 , 54 . |
| MLA | Cui, Zhou et al. "Two-dimensional XYN3 (X=V, Nb, Ta; Y=Si, Ge): Promising optoelectronic materials in photovoltaic photodetectors" . | SURFACES AND INTERFACES 54 (2024) . |
| APA | Cui, Zhou , Huang, Chen , Yu, Yadong , Xiong, Rui , Wen, Cuilian , Sa, Baisheng . Two-dimensional XYN3 (X=V, Nb, Ta; Y=Si, Ge): Promising optoelectronic materials in photovoltaic photodetectors . | SURFACES AND INTERFACES , 2024 , 54 . |
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