Article
Chemistry, Multidisciplinary
Cheng Ke, Jian-Qing Dai, Jin Yuan
Summary: This study investigates the interfacial coupling mechanism and the effect of ferroelectric polarization on the electronic and magnetic properties of a 1T-VSe2/LiNbO3 hybrid structure. The results show that the interfacial interaction is primarily ionic bonding. The electronic structure and magnetic properties of the 1T-VSe2 overlayer strongly depend on the ferroelectric polarization direction.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Jin Yuan, Jian-Qing Dai, Yu-Zhu Liu
Summary: This study demonstrates that the electronic and magnetic properties of a ferromagnetic [half-]metallic 1T-VSe2 monolayer can be effectively modulated via ferroelectric gating, as shown by density functional theory calculations. The type of carrier in the 1T-VSe2 overlayer can be switched through the reversal of the ferroelectric polarization, and the magnetocrystalline anisotropy can also be changed. Various properties, such as band offset, magnetic moments, exchange interaction, and Curie temperature, show significant dependence on the electric polarization direction. This work holds great promise for the design and implementation of next-generation nanoscale non-volatile ultra-low power devices.
MATERIALS TODAY PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Yong Cao, Tao Li, Shenggang Zhou, Yang Xu, Peng Wang, Junfeng Liu, Daxin Zhang, Jihao Duan
Summary: This study investigates the structure, adhesion work, interface energy, and electronic properties of the Ti/TiAl3 interface using first-principles calculations. The results reveal that the TiAl-HCP interface has the highest adhesion work and the smallest interfacial distance. The TiAl-HCP interface structure exhibits the highest interfacial energy and features negative interfacial energy. The analysis of differential charge density and density of states maps demonstrates that the TiAl-HCP interface exhibits the greatest charge transfer and strongest atomic interaction.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Srishti Pal, Koyendrila Debnath, Satyendra Nath Gupta, Luminita Harnagea, D. V. S. Muthu, Umesh Waghmare, A. K. Sood
Summary: The study investigates the pressure-induced structural evolution of vanadium diselenide using synchrotron-based powder x-ray diffraction and first-principles density functional theory. Anomalies in the c/a ratio, V-Se bond length, and Se-V-Se bond angle were observed at around 4 GPa, indicating an isostructural transition, followed by a first-order structural transition at around 11 GPa. Changes in the Debye-Waller factors were associated with these transitions, and spin-polarized calculations with Hubbard correction were able to capture the 1T to 3R transition with a transition pressure close to the experimental value.
Article
Chemistry, Physical
Jian-Qing Dai, Yu-Zhu Liu, Jin Yuan
Summary: By combining magnetic proximity with ferroelectric field effect, this study demonstrates a method to nonvolatilely control electronic and magnetic properties in 2D van der Waals magnetic materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Zhanlong Yu, Weibing Guo, Shuo Yang, Haitao Xue, Xiaoming Zhang
Summary: The study on the ZrB2/ZrC interfaces revealed that the bonding strength is influenced by the termination and stacking sequence. The B-Zr and Zr-C bonds at the interface are mainly ionic with some covalent character, contributing to the high bonding strength.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Tianxing Yang, Xiujun Han, Wei Li, Xiaohong Chen, Ping Liu
Summary: The interfacial stability and bonding nature of the HfN(111)/HfB2(0001) interface were investigated using first-principles method. Different terminations and stacking sequences were constructed for the interfaces, and the Hf-B-cen interface was found to have the best stability and mechanical properties under B-rich condition. The bonding nature at the Hf-B-cen interface was determined to be a mixture of covalent and ionic.
Article
Materials Science, Ceramics
Gong Cheng, Yuqing Xiong, Hui Zhou, Kaifeng Zhang, Hengjiao Gao
Summary: The study investigated the properties of the HfB2(0001)/SiC(111) interface using density functional theory, identifying the Hf-HS-C and B-TS-Si configurations as the most stable with distinct electronic structure characteristics.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Ying Wu, Xiaolong Zhou, Yonghua Duan, Mingjun Peng
Summary: The structure, work of adhesion, and electronic properties of the TiB(100)/alpha-Ti(0001) interface were investigated using first-principles calculations based on density functional theory. The results indicate that the BB- and BTi-terminated TiB(100)/alpha-Ti(0001) interfaces have the largest work of adhesion, and the BB-terminated interface with the hcp stacking site is the most stable. Furthermore, the electronic properties of the BTi-terminated interfaces suggest the formation of Ti-B covalent bonds at the interface, while Ti-Ti metallic bonds are only formed at the interface with the hcp site.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Mingjun Peng, Renfu Wang, Longke Bao, Yonghua Duan
Summary: The study systematically explored the atomic structure, adhesion work, interfacial energy, and fracture mechanism of the semi-coherent Al(111)/Al3BC(0001) interface using first-principles calculations. It was found that the B-terminated Al(111)/Al3BC(0001) interface in HCP2 configuration exhibits the highest adhesion work and lowest interfacial energy, indicating its stability. The formation of strong Al-B covalent bonds at the interface ultimately leads to mechanical failure in the Al slab at the B-HCP2 interface.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Aerospace
Silong Zhang, Jibo Wang, Lixiang Rao, Qizhen He, Xiaolei Xing, Yefei Zhou, Qingxiang Yang
Summary: Researchers in the aerospace field have been attracted to the preparation of TiC coating on Ti alloy surface to improve wear resistance. Two TiC/Ti interface models were constructed using first-principles, namely the C-terminated-TiC(111)/Ti(0001) and Ti-terminated-TiC(111)/Ti(0001) interfaces. The interfacial adhesion properties were compared using parameters such as tensile strain and sliding potential energy, and it was concluded that the interfacial adhesion property of the C-terminated-TiC(111)/Ti(0001) interface is better than the others.
CHINESE JOURNAL OF AERONAUTICS
(2023)
Article
Chemistry, Multidisciplinary
Mingyue Chen, Wenda Zhou, Kun Ye, Cailei Yuan, Mengyuan Zhu, Hao Yu, Hongzhou Yang, He Huang, Yanfei Wu, Jingyan Zhang, Xinqi Zheng, Jianxin Shen, Xiao Wang, Shouguo Wang
Summary: This study successfully confines monodisperse 1T-VSe2 nanoparticles in an amorphous carbon matrix using a facile pulsed laser deposition (PLD) method combined with rapid thermal annealing (RTA) treatment. With external magnetic fields of 800 mT stimulation, these confined 1T-VSe2 nanoparticles exhibit highly efficient oxygen evolution reaction (OER) catalytic activity and remarkable durability. The experimental results demonstrate that magnetic fields can facilitate the surface charge transfer dynamics of 1T-VSe2, and modify the adsorption-free energy of *OOH, thus improving the intrinsic activity of the catalysts. This work realizes the application of ferromagnetic VSe2 electrocatalyst in highly efficient spin-dependent OER kinetics and promotes the application of transition metal chalcogenides (TMCs) in external magnetic field-assisted electrocatalysis.
Article
Materials Science, Multidisciplinary
Bin Xu, Sebastian Meyer, Matthieu J. Verstraete, Laurent Bellaiche, Bertrand Dupe
Summary: Through density functional theory calculations, we investigated the antiferromagnetic spin cycloid in multiferroic BiFeO3, revealing a stable spin cycloid ground state and exploring the impact of structural distortions on its stability.
Article
Physics, Condensed Matter
Yuan Fang, Mao Wu, Shi-nan Ci, Qing Liu, Xin-peng Zhao, Ping Qian, Xuan-hui Qu
Summary: The adhesion and wettability of Cu(111)/TiC(111) and Cu(111)/WC(0001) interface system were comparatively studied using first-principles simulations. It was found that the C terminal, due to its high surface energy, was more active than the metal (Ti, W) terminal in both TiC(111) and WC(111), thereby forming a more preferred interface with Cu. The strong Cu-C bonding at the C terminal interface led to a higher Wsep compared to the metal terminal interface. Additionally, the W-C covalent bond weakened the Cu-C electronic interaction at the Cu/WC interface, resulting in a lower Wsep for Cu(111)/WC(0001) compared to Cu(111)/TiC(111).
PHYSICA B-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Mengmeng Zhao, Chao Jin, Wei Sun, Wenya Zhai, Fengzhu Ren, Bing Wang
Summary: This work demonstrates an effective method for achieving non-volatile electrical control of two-dimensional magnets. By constructing a heterostructure of BiFeO3 and KNbO3, the magnetic order of BiFeO3 can be changed, showing strong magnetoelectric coupling properties.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Physical
Qi-Wen Chen, Ze-Qing Guo, Jian-Ping Zhou
Summary: Multifunctional continuous solid solutions NFMTO-x were successfully synthesized via a one-step hydrothermal method by controlling the ratio of Mg and Fe. The NFMTO-x materials exhibited enhanced visible light response, effective adsorption and photocatalytic degradation of organic pollutants, CO2 methanation capability, and easy recyclability due to their magnetic properties. This research provides a significant multifunctional material for water purification.
APPLIED SURFACE SCIENCE
(2024)
Review
Chemistry, Physical
George E. Stan, Maziar Montazerian, Adam Shearer, Bryan W. Stuart, Francesco Baino, John C. Mauro, Jose M. F. Ferreira
Summary: Bioactive glasses have the ability to form strong bonds with tissues and release therapeutic ions. However, their biomechanical compatibility limits their use in load-bearing applications. The use of magnetron sputtering technology to fabricate BG coatings shows promise in improving their efficacy and potential for application.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zhaoxuan Wang, Zhicheng Yan, Zhigang Qi, Yu Feng, Qi Chen, Ziqi Song, Meng Huang, Peng Jia, Ki Buem Kim, Weimin Wang
Summary: The corrosion behavior of Fe-60 and Fe-83 ribbons in 0.6 M NaCl was studied. Fe-60 exhibited a local corrosion mode and formed a stable passivation film with higher corrosion resistance, while Fe-83 showed a combination of local and global corrosion modes and had lower corrosion resistance. Controlling the precipitation of nanocrystalline phases and increasing the POx content in the passivation film significantly improved the corrosion resistance of Fe-based glassy alloys.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Hao-Kai Peng, Sheng-Yen Zheng, Wei-Ning Kao, Ting-Chieh Lai, Kai-Sheun Lee, Yung- Hsien Wu
Summary: This study investigates the effects of high energy/fluence proton radiation on the performance of HfZrOx-based FeFETs memory with different Zr content. The results show that the characteristics of FeFETs are influenced by proton radiation, and the extent of the influence depends on the Zr content. FeFETs with 50% Zr content exhibit minimal changes in memory window and demonstrate good endurance and retention performance.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zongyi Yue, Guangyi Wang, Zengguang Huang, Sihua Zhong
Summary: In this study, AZO and ITO films were successfully tuned as excellent passivation layers for c-Si surfaces, achieving effective minority carrier lifetime and outstanding optical properties through the optimization of annealing temperature and interfacial silicon oxide.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Martin Hruska, Jan Kejzlar, Jaroslav Otta, Premysl Fitl, Michal Novotny, Jakub Cizek, Oksana Melikhova, Matej Micusik, Peter Machata, Martin Vrnata
Summary: This paper presents a detailed study on the hydrogen sensing capabilities of highly nanoporous black gold films. The films exhibit fast response and recovery times at low temperatures. Different levels of nanoporosity were prepared and tested to investigate the sensing properties, and it was found that nanoporous black gold is suitable for hydrogen sensing. The sensitivity of the film depends on its nanoporosity.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yupu Wang, Gaofeng Teng, Chun To Yiu, Junyi Zhu
Summary: In the study of BM-SCO and HSCO thin films, it was found that H vacancies tend to prefer sites near the external surface or oxygen vacancy channels (OVCs), while H interstitials prefer sites of oxygen on a layer that contains six-fold coordinated Co. These findings not only enrich the understanding of complex surface phenomena of defect formation but also provide an explanation for the reversibility during phase transformation.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jiafeng Lu, Linping Teng, Qinxiao Zhai, Chunhua Wang, Matthieu Lancry, Ye Dai, Xianglong Zeng
Summary: In this study, we achieved full control of fiber nanograting orientation by manipulating laser polarization, and tailored space variant fiber nanogratings, which expanded the diversity in fiber nanograting engineering.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yibo Liu, Yujie Tao, Yue Liu, Qi Sun, Qinrong Lin, Kexin Kang, Qinghua Zhang, Qingjie Sun
Summary: This study investigates the wettability of the Ti-Cu-Fe multi-metal system, specifically the wetting behaviors of CuSi3 droplets on TC4 and 304SS plates. The results show that the CO2 + Ar gas atmosphere significantly affects interfacial mass transfer, thus influencing the wettability of the systems.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jimei Liu, Fei Wang, Rong Guo, Yuqi Liu, Mengyu Zhang, Jaka Sunarso, Dong Liu
Summary: This study developed Co/MXene composites with anti-corrosion properties by varying the cobalt content. These composites exhibited remarkable electromagnetic absorption performance and high resistance to corrosion under various corrosive conditions. The study also revealed the mechanism of electron transfer from cobalt to MXene and the electromagnetic dissipation behavior originated from polarization loss alone.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Moujie Huang, Yongsong Ma, Jingbo Yang, Lingyun Xu, Hangqi Yang, Miao Wang, Xin Ma, Xin Xia, Junhao Yang, Deli Wang, Chuang Peng
Summary: Strong metal-support interactions (SMSIs) are important for enhancing catalytic activities and stability in thermal catalysis. This study demonstrates a method to create SMSIs in electrocatalysis using carbon nanotubes and Ru nanoparticles, resulting in excellent catalytic activity and stability.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Ravi Trivedi, Brinti Mondal, Nandini Garg, Brahmananda Chakraborty
Summary: This study explores the potential of biphenylene as a nanocarrier for the delivery of the anticancer drug cisplatin. It is found that biphenylene offers physical stability, rapid release rate, solubility, and bio-compatibilities compared to other nanocarriers. The adsorption of cisplatin on the surface of biphenylene involves charge transfer from cisplatin to biphenylene. The drug is shown to be released at body temperature in an acidic environment. Biphenylene also exhibits excellent cytotoxicity activity and cellular uptake of the drug. Overall, biphenylene shows promise as a potential nanocarrier for cisplatin delivery.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Hyun Jeong, Hyeong Chan Suh, Ga Hyun Cho, Rafael Salas-Montiel, Hayoung Ko, Ki Kang Kim, Mun Seok Jeong
Summary: In this study, a potential platform to enhance Raman scattering and increase the number of observable Raman modes in monolayer transition metal dichalcogenides (TMDs) was proposed. The platform consisted of large-scale arrays of gold micropillars (MPs), which were able to enhance the Raman intensity of TMDs and make difficult-to-detect Raman modes observable. The platform showed great industrial advantages and wide applicability due to its low cost, simple process, large controllable area, and short process time.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yasir Abbas, Shafqat Ali, Sajjad Ali, Waqar Azeem, Zareen Zuhra, Haoliang Wang, Mohamed Bououdina, Zhenzhong Sun
Summary: In this study, FeOx@SPNO-C core-shell nanospheres as a catalyst for degradation of sulfamethoxazole (SMX) were successfully synthesized. The synergistic interaction between FeOx and SPNO-C, high carbon charge density, and the presence of C = O groups and N/Fe-Nx sites were found to be key factors for the enhanced degradation of SMX.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Qiaoting Yang, Yuxiao Gong, Yan Qian, Zhou-Qing Xiao, Serge Cosnier, Xue-Ji Zhang, Robert S. Marks, Dan Shan
Summary: This study proposes a hierarchical confinement strategy to design Prussian blue nanoparticles (PB NPs) with satisfactory electrocatalytic ability and stability. The catalytic synthesis of PB NPs is achieved through a hydrothermal process, and the as-prepared PB@NH2MIL exhibits efficient electronic transmission and enhanced electrocatalytic properties.
APPLIED SURFACE SCIENCE
(2024)