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Xiaocha Wang - One of the best experts on this subject based on the ideXlab platform.
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Biaxial strain, electric field and Interlayer Distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures.
Physical chemistry chemical physics : PCCP, 2021Co-Authors: Yaoqi Gao, Baozeng Zhou, Xiaocha WangAbstract:Recently, it has been proven that the biaxial strain (ε), electric field (E) and Interlayer Distance (d) can effectively modulate the electronic structure and magnetic properties of two-dimensional (2D) van der Waals (vdW) heterostructures, which have potential applications in spintronic devices. Here, the electronic structure and magnetic properties of 2D g-C3N4/Li-adsorbed Cr2Ge2Te6 vdW heterostructures are investigated using first-principles calculations. Their lattice structures are seriously affected by adsorption combination. With external stimulation, the band gap of the heterostructures changes. The heterostructures are metallic at ε = -6% and -4%, and others are n-type semiconductors, where the band gap is 23 meV at ε = 6%. In addition, the magnetic moments of g-C3N4 in the adsorption systems are in the range from 0.029 to 0.226 μB. The vdW heterostructures show in-plane magnetic anisotropy (IMA) at ε = -6%, -2% and 6% and perpendicular magnetic anisotropy (PMA) at ε = -4%, 0, 2% and 4%. On applying an electric field and changing the Interlayer Distance, the vdW heterostructures show PMA. These results are significant to the low-dimensional spintronic devices.
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biaxial strain electric field and Interlayer Distance tailored electronic structure and magnetic properties of two dimensional g c3n4 li adsorbed cr2ge2te6 van der waals heterostructures
Physical Chemistry Chemical Physics, 2021Co-Authors: Yaoqi Gao, Baozeng Zhou, Xiaocha WangAbstract:Recently, it has been proven that the biaxial strain (e), electric field (E) and Interlayer Distance (d) can effectively modulate the electronic structure and magnetic properties of two-dimensional (2D) van der Waals (vdW) heterostructures, which have potential applications in spintronic devices. Here, the electronic structure and magnetic properties of 2D g-C3N4/Li-adsorbed Cr2Ge2Te6 vdW heterostructures are investigated using first-principles calculations. Their lattice structures are seriously affected by adsorption combination. With external stimulation, the band gap of the heterostructures changes. The heterostructures are metallic at e = -6% and -4%, and others are n-type semiconductors, where the band gap is 23 meV at e = 6%. In addition, the magnetic moments of g-C3N4 in the adsorption systems are in the range from 0.029 to 0.226 μB. The vdW heterostructures show in-plane magnetic anisotropy (IMA) at e = -6%, -2% and 6% and perpendicular magnetic anisotropy (PMA) at e = -4%, 0, 2% and 4%. On applying an electric field and changing the Interlayer Distance, the vdW heterostructures show PMA. These results are significant to the low-dimensional spintronic devices.
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Interfacial magnetic anisotropy and Dzyaloshinskii–Moriya interaction at two-dimensional SiC/Fe4N(111) interfaces
Journal of Applied Physics, 2020Co-Authors: Xuefei Han, Xiaocha WangAbstract:Tailoring the magnetic properties of interfaces with light element materials is very promising for achieving energy-efficient spintronic devices. Here, the magnetic properties of SiC/Fe4N(111) interfaces with different stacking patterns and Interlayer Distances are investigated by first-principles calculations. It is found that the perpendicular magnetic anisotropy of SiC/Fe4N(111) interfaces decreases when compared with the clean Fe4N(111) surface, where it decreases by 28.5% in the model where the C atom is directly above the corner Fe atom. The change in magnetic anisotropy energy (MAE) can be mainly ascribed to the surface and subsurface Fe atomic layers of the Fe4N substrate, while the deep atomic layers show little contribution. Moreover, the Interlayer Distance can reverse the sign of MAE and the Dzyaloshinskii–Moriya interaction at the interfacial Fe atomic layer. The MAE of the face-centered Fe (FeB) atom is sensitive to the Interlayer Distance, indicating that FeB atoms play a key role in the interfacial properties. These results indicate that Interlayer Distance engineering is an effective method to manipulate the magnetic properties of interfaces.
Farzaneh Memarian - One of the best experts on this subject based on the ideXlab platform.
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molecular dynamic study of mechanical properties of single double wall sicnts consideration temperature diameter and Interlayer Distance
Vacuum, 2017Co-Authors: Farzaneh Memarian, A. Fereidoon, S. Khodaei, Hamed A Mashhadzadeh, Darvish M GanjiAbstract:Abstract In the current study, molecular dynamics (MD) simulations were employed for investigating the influence of Interlayer Distance, diameter, chirality and temperature on mechanical specifications of single and double-walled silicon carbide nanotubes (SiCNTs). Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Visual Molecular Dynamics (VMD) visualizer were applied to evaluate the mechanical feature of SiCNTs. Obtained results demonstrated that increasing the diameter of mentioned SiCNTs increased Young's modulus of both types of SiCNTs, armchair ones, and Zigzag ones, while it had not significant effect on fracture point. Armchair single-walled SiCNTs (SWSiCNTs) possess higher values of mechanical properties compared with the zigzag ones so the zigzag structure was stiffer. In addition, with increasing the Interlayer Distance of armchair and zigzag double-walled SiCNTs (DWSiCNTs), the obvious decrement in Young's modulus and increment in the failure stress is observed while it did not affect failure strain clearly. So comparing between single and double walled SiCNT showed that increasing the diameter had opposite effect on SWSiCNTs compare with DWSiCNTs while it did not affect failure stress and failure strain of both single/double SiCNTs significantly. Moreover, with temperature increment, all studied mechanical properties for both single and double walled SiCNTs were decreased.
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Molecular dynamic study of mechanical properties of single/double wall SiCNTs: Consideration temperature, diameter and Interlayer Distance
Vacuum, 2017Co-Authors: Farzaneh Memarian, A. Fereidoon, S. Khodaei, A. Hamed Mashhadzadeh, M. Darvish GanjiAbstract:Abstract In the current study, molecular dynamics (MD) simulations were employed for investigating the influence of Interlayer Distance, diameter, chirality and temperature on mechanical specifications of single and double-walled silicon carbide nanotubes (SiCNTs). Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Visual Molecular Dynamics (VMD) visualizer were applied to evaluate the mechanical feature of SiCNTs. Obtained results demonstrated that increasing the diameter of mentioned SiCNTs increased Young's modulus of both types of SiCNTs, armchair ones, and Zigzag ones, while it had not significant effect on fracture point. Armchair single-walled SiCNTs (SWSiCNTs) possess higher values of mechanical properties compared with the zigzag ones so the zigzag structure was stiffer. In addition, with increasing the Interlayer Distance of armchair and zigzag double-walled SiCNTs (DWSiCNTs), the obvious decrement in Young's modulus and increment in the failure stress is observed while it did not affect failure strain clearly. So comparing between single and double walled SiCNT showed that increasing the diameter had opposite effect on SWSiCNTs compare with DWSiCNTs while it did not affect failure stress and failure strain of both single/double SiCNTs significantly. Moreover, with temperature increment, all studied mechanical properties for both single and double walled SiCNTs were decreased.
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Atomistic simulations on the influence of diameter, number of walls, Interlayer Distance and temperature on the mechanical properties of BNNTs
Superlattices and Microstructures, 2015Co-Authors: Abdolhossein Fereidoon, M. Darvish Ganji, M. Mostafaei, Farzaneh MemarianAbstract:Abstract The molecular dynamics (MD) simulation is used to calculate the mechanical properties of single, double and triple walled BNNTs (SWBNNT, DWBNNT and TWBNNT). The effects of diameter, chirality, Interlayer Distance and temperature on the mechanical properties of respected systems have been investigated. The results showed that, zigzag BNNTs are stiffer than armchair ones with nearly the same diameter. Also the Young’s modulus of both type of SWBNNTs increase when the tube diameter increases till the specific diameter and then decrease slightly. We found that diameter changes have no significant influence on the failure stress and strain of zigzag BNNTs. In addition, the results confirmed that all measured mechanical properties decrease with increasing temperature. Furthermore, the Young’s modulus of DWBNNTs are smaller than TWBNNTs and larger than SWBNNT. We showed that the Young’s modulus of DWCNTs with various Interlayer Distances increase when separation wall Distances were decreased. Our simulation findings afford not only a molecular level understanding of the BNNTs but also may be instructive to mechanical engineers and scientists who attempt to develop effective mechanical properties.
Yaoqi Gao - One of the best experts on this subject based on the ideXlab platform.
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Biaxial strain, electric field and Interlayer Distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures.
Physical chemistry chemical physics : PCCP, 2021Co-Authors: Yaoqi Gao, Baozeng Zhou, Xiaocha WangAbstract:Recently, it has been proven that the biaxial strain (ε), electric field (E) and Interlayer Distance (d) can effectively modulate the electronic structure and magnetic properties of two-dimensional (2D) van der Waals (vdW) heterostructures, which have potential applications in spintronic devices. Here, the electronic structure and magnetic properties of 2D g-C3N4/Li-adsorbed Cr2Ge2Te6 vdW heterostructures are investigated using first-principles calculations. Their lattice structures are seriously affected by adsorption combination. With external stimulation, the band gap of the heterostructures changes. The heterostructures are metallic at ε = -6% and -4%, and others are n-type semiconductors, where the band gap is 23 meV at ε = 6%. In addition, the magnetic moments of g-C3N4 in the adsorption systems are in the range from 0.029 to 0.226 μB. The vdW heterostructures show in-plane magnetic anisotropy (IMA) at ε = -6%, -2% and 6% and perpendicular magnetic anisotropy (PMA) at ε = -4%, 0, 2% and 4%. On applying an electric field and changing the Interlayer Distance, the vdW heterostructures show PMA. These results are significant to the low-dimensional spintronic devices.
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biaxial strain electric field and Interlayer Distance tailored electronic structure and magnetic properties of two dimensional g c3n4 li adsorbed cr2ge2te6 van der waals heterostructures
Physical Chemistry Chemical Physics, 2021Co-Authors: Yaoqi Gao, Baozeng Zhou, Xiaocha WangAbstract:Recently, it has been proven that the biaxial strain (e), electric field (E) and Interlayer Distance (d) can effectively modulate the electronic structure and magnetic properties of two-dimensional (2D) van der Waals (vdW) heterostructures, which have potential applications in spintronic devices. Here, the electronic structure and magnetic properties of 2D g-C3N4/Li-adsorbed Cr2Ge2Te6 vdW heterostructures are investigated using first-principles calculations. Their lattice structures are seriously affected by adsorption combination. With external stimulation, the band gap of the heterostructures changes. The heterostructures are metallic at e = -6% and -4%, and others are n-type semiconductors, where the band gap is 23 meV at e = 6%. In addition, the magnetic moments of g-C3N4 in the adsorption systems are in the range from 0.029 to 0.226 μB. The vdW heterostructures show in-plane magnetic anisotropy (IMA) at e = -6%, -2% and 6% and perpendicular magnetic anisotropy (PMA) at e = -4%, 0, 2% and 4%. On applying an electric field and changing the Interlayer Distance, the vdW heterostructures show PMA. These results are significant to the low-dimensional spintronic devices.
Ji Heon Ryu - One of the best experts on this subject based on the ideXlab platform.
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Effects of Interlayer Distance and van der Waals Energy on Electrochemical Activation of Partially Reduced Graphite Oxide
Electrochimica Acta, 2015Co-Authors: Hyun Deog Yoo, Jong Hyun Jang, Kyeongjae Cho, Yongping Zheng, Yuwon Park, Ji Heon RyuAbstract:Abstract Partially reduced graphite oxide (GOpr) inherits expanded Interlayer Distance from the parent, graphite oxide (GO), and electronic conductivity from the grandparent, graphite. Indebted to the dual properties, GOpr shows unique behavior so-called electrochemical activation in organic electrolytes; when GOpr is polarized over a certain electrode potential, graphitic layers in GOpr are injected by solvated ions and become ion adsorbing sites permanently. Resultant gravimetric or volumetric capacitance (up to 200 F g −1 or 150 F ml −1 ) exceeds that of commercially available activated carbon electrodes for electric double-layer capacitor (EDLC). Previous literatures have reported that larger Interlayer Distance ( d ) lowers the on-set potential of electrochemical activation of graphitic carbons. However, the reason of this phenomenon has not yet been studied. In this paper, we combined experimental and theoretical approaches to reveal the effect of Interlayer Distance and van der Waals energy ( U vdW ) on the electrochemical activation of graphitic carbon. More specifically, we compared the energy for the electrochemical activation ( U EA ) and the van der Waals energy with respect to the Interlayer Distance. For this purpose, we devised an experimental method to measure U EA from cyclic voltammogram, and this method was verified by in-situ electrochemical dilatometry. The theoretical value of U vdW was calculated by semi-empirical density functional theory (DFT) and those experimental and theoretical values were linearly in accordance with each other. This finding signifies that (1) the electrochemical activation of graphitic carbon occurs by overcoming van der Waals energy to expand the Interlayer Distance, (2) and the on-set potential for electrochemical activation is varied by the Interlayer Distance because of the different van der Waals energy.
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Electrochemical activation behaviors studied with graphitic carbon electrodes of different Interlayer Distance
Electrochimica Acta, 2011Co-Authors: Hyun Deog Yoo, Yuwon Park, Ji Heon RyuAbstract:Abstract A comparative study is made on the electrochemical activation behaviors for graphitic carbon electrodes having different Interlayer Distance: a pristine graphite (MCMB, mesocarbon microbead, 0.34 nm), an expanded graphite (e-MCMB, 0.41 nm), and a silica-pillared one (s-MCMB, 1.24 nm). The pristine MCMB does not show any electrochemical activation behavior. In the case of e- and s-MCMB, however, the electrochemical activation is indeed occurring but completed in the earlier period of the first charging with a substantial electrode swelling. Of the two, the electrochemical activation is easier for the s-MCMB electrode with a lower activation potential and less significant electrode expansion. Moreover, the s-MCMB electrode gives a better rate capability after the electrochemical activation. The impedance analysis based on the transmission-line model with pore size distribution (TLM-PSD) illustrates that the electrochemically activated s-MCMB has a more ion-accessible pore structure as compared with e-MCMB.
Baozeng Zhou - One of the best experts on this subject based on the ideXlab platform.
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Biaxial strain, electric field and Interlayer Distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures.
Physical chemistry chemical physics : PCCP, 2021Co-Authors: Yaoqi Gao, Baozeng Zhou, Xiaocha WangAbstract:Recently, it has been proven that the biaxial strain (ε), electric field (E) and Interlayer Distance (d) can effectively modulate the electronic structure and magnetic properties of two-dimensional (2D) van der Waals (vdW) heterostructures, which have potential applications in spintronic devices. Here, the electronic structure and magnetic properties of 2D g-C3N4/Li-adsorbed Cr2Ge2Te6 vdW heterostructures are investigated using first-principles calculations. Their lattice structures are seriously affected by adsorption combination. With external stimulation, the band gap of the heterostructures changes. The heterostructures are metallic at ε = -6% and -4%, and others are n-type semiconductors, where the band gap is 23 meV at ε = 6%. In addition, the magnetic moments of g-C3N4 in the adsorption systems are in the range from 0.029 to 0.226 μB. The vdW heterostructures show in-plane magnetic anisotropy (IMA) at ε = -6%, -2% and 6% and perpendicular magnetic anisotropy (PMA) at ε = -4%, 0, 2% and 4%. On applying an electric field and changing the Interlayer Distance, the vdW heterostructures show PMA. These results are significant to the low-dimensional spintronic devices.
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biaxial strain electric field and Interlayer Distance tailored electronic structure and magnetic properties of two dimensional g c3n4 li adsorbed cr2ge2te6 van der waals heterostructures
Physical Chemistry Chemical Physics, 2021Co-Authors: Yaoqi Gao, Baozeng Zhou, Xiaocha WangAbstract:Recently, it has been proven that the biaxial strain (e), electric field (E) and Interlayer Distance (d) can effectively modulate the electronic structure and magnetic properties of two-dimensional (2D) van der Waals (vdW) heterostructures, which have potential applications in spintronic devices. Here, the electronic structure and magnetic properties of 2D g-C3N4/Li-adsorbed Cr2Ge2Te6 vdW heterostructures are investigated using first-principles calculations. Their lattice structures are seriously affected by adsorption combination. With external stimulation, the band gap of the heterostructures changes. The heterostructures are metallic at e = -6% and -4%, and others are n-type semiconductors, where the band gap is 23 meV at e = 6%. In addition, the magnetic moments of g-C3N4 in the adsorption systems are in the range from 0.029 to 0.226 μB. The vdW heterostructures show in-plane magnetic anisotropy (IMA) at e = -6%, -2% and 6% and perpendicular magnetic anisotropy (PMA) at e = -4%, 0, 2% and 4%. On applying an electric field and changing the Interlayer Distance, the vdW heterostructures show PMA. These results are significant to the low-dimensional spintronic devices.