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21 results on '"Pang, Kaijuan"'

10. The Potential of Phosphorus Nitride Monolayer for Li–S Battery from the Anchoring and Diffusing Perspective: A First‐Principles Study

Author

Zheng, Xinyi, primary, Lin, Shiru, additional, Kong, Dalin, additional, Wei, Yadong, additional, Pang, Kaijuan, additional, Ku, RuiQi, additional, Kaner, Ngeywo Tolbert, additional, Xu, Xiaodong, additional, Sha, Ming, additional, Liu, Jinhong, additional, Huang, Hongxi, additional, Yang, Jianqun, additional, Shi, HongYan, additional, Li, Xingji, additional, and Li, Weiqi, additional

Published
2021
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14. The Potential of Phosphorus Nitride Monolayer for Li–S Battery from the Anchoring and Diffusing Perspective: A First‐Principles Study.

Author

Zheng, Xinyi, Lin, Shiru, Kong, Dalin, Wei, Yadong, Pang, Kaijuan, Ku, RuiQi, Kaner, Ngeywo Tolbert, Xu, Xiaodong, Sha, Ming, Liu, Jinhong, Huang, Hongxi, Yang, Jianqun, Shi, HongYan, Li, Xingji, and Li, Weiqi

Subjects
LITHIUM sulfur batteries, MONOMOLECULAR films, NITRIDES, DIFFUSION barriers, PHOSPHORUS, COMPLEX ions, NITROGEN
Abstract

The performance of lithium–sulfur (Li–S) battery is strongly dependent on the sulfur electrodes materials. Due to the chemical interaction between electrodes and intermediates produced in charging and discharging process, the Janus‐polar two dimensional (2D) electrode materials can enhance the electrochemical performance of Li–S battery by overcoming shuttle effect and increasing diffusion rates. Here, it is explored the structural, electronic, and dynamic characteristics of Li ion, S8 cluster, and lithium polysulfides adsorbed over Janus Phosphorus Nitride monolayer with blue phosphorene phase (b‐PN) by using first‐principles calculations. The reported findings highlight potential of the b‐PN monolayer as a good host material, given that the large absorption energies of different clusters vary from −0.47 to −3.78 eV, which can suppress shuttle effect effectively. These strong adsorptions are origin from the chemical interaction between nitrogen atoms of the b‐PN and Li atoms in lithium polysulfides in present work. Particularly, it is predicted that b‐PN monolayer has extremely small diffusion barriers for Li ion and Li2S8 clusters of 0.10 and 0.03 eV, which leading to a higher battery charge and discharge rate than reported graphene and MoS2. It is hoped that this efficient strategy for promising host materials of sulfur‐electrode guides the development of next‐generation lithium–sulfur batteries. [ABSTRACT FROM AUTHOR]

Published
2022
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19. NiX2(X = S, Se, and Te) Monolayers: Promising Anodes in Li/Na-Ion Batteries and Superconductors

Author

Ku, Ruiqi, Yan, Luo, Xue, Kui, Zhang, Jing, Pang, Kaijuan, Sha, Ming, Wang, Bao-Tian, Jiang, Yongyuan, Zhou, Liujiang, and Li, Weiqi

Abstract

Based on the density functional theory calculations, we report the stability, electron structure, and potential applications in single-layer (SL) NiX2(X = S, Se, and Te) that show high thermal, dynamical, and mechanical stability and possess ultralow isotropic Young’s modulus. Moreover, these NiS2, NiSe2, and NiTe2monolayers have high energy storage capacities of 874, 496, and 342 mA h g–1and low diffusion energy barriers of 0.23/0.24/0.27 and 0.12/0.13/0.12 eV when used as anodes in lithium-ion batteries and sodium-ion batteries, respectively. SL NiS2and NiSe2show semiconducting traits in their freestanding crystals. Specifically, the 2D NiTe2monolayer is determined to be an intrinsic superconductor with a transition temperature (Tc) of ∼2.24 K. The Tccan be improved to 5.48 K when subjected to an in-plane compressive strain of 6%. These results enrich the family of transition metal-based 2D materials with multifunctionality and facilitate further experimental efforts toward next-generation nanodevices.

Published
2022
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20. Ferroelectricity and High Curie Temperature in a 2D Janus Magnet

Author

Pang, Kaijuan, Xu, Xiaodong, Ku, Ruiqi, Wei, Yadong, Ying, Tao, Li, Weiqi, Yang, Jianqun, Li, Xingji, and Jiang, Yongyuan

Abstract

The breaking of the out-of-plane symmetry makes a two-dimensional (2D) Janus monolayer a new platform to explore the coupling between ferroelectricity and ferromagnetism. Using density functional theory in combination with Monte Carlo simulations, we report a novel phase-switchable 2D multiferroic material VInSe3with large intrinsic out-of-plane spontaneous electric polarization and a high Curie temperature (Tc). The structural transition energy barrier between the two phases is determined to be 0.4 eV, indicating the switchability of the electric polarizations and the potential ferroelectricity. Carrier doping can boost the Curie temperature above room temperature, attributing to the enhanced magnetic exchange interaction. A transition from the ferromagnetic (FM) state to the antiferromagnetic (AFM) state can be induced by carrier doping in octahedra-VInSe3, while FM coupling is well-preserved in tetrahedron-VInSe3, which can be regulated to be either an XY or Ising magnet at an appropriate carrier concentration. These findings not only enrich the family of high-Tclow-dimensional monolayers but also offer a new direction for the design and multifunctional application of multiferroic materials.

Published
2024
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21. PN/PAs-WSe2 van der Waals heterostructures for solar cell and photodetector.

Author

Zheng, Xinyi, Wei, Yadong, Pang, Kaijuan, Kaner Tolbert, Ngeywo, Kong, Dalin, Xu, Xiaodong, Yang, Jianqun, Li, Xingji, and Li, Weiqi

Subjects
P-type semiconductors, BAND gaps, VAN der Waals forces, SOLAR cells, EXCITON theory, ELECTRIC fields, HETEROSTRUCTURES, PHOTODETECTORS
Abstract

By first-principles calculations, we investigate the geometric stability, electronic and optical properties of the type-II PN-WSe2 and type-I PAs-WSe2 van der Waals heterostructures(vdWH). They are p-type semiconductors with indirect band gaps of 1.09 eV and 1.08 eV based on PBE functional respectively. By applying the external gate field, the PAs-WSe2 heterostructure would transform to the type-II band alignment from the type-I. With the increasing of magnitude of the electric field, two heterostructures turn into the n-type semiconductors and eventually into metal. Especially, PN/PAs-WSe2 vdWH are both high refractive index materials at low frequencies and show negative refractive index at high frequencies. Because of the steady absorption in ultraviolet region, the PAs-WSe2 heterostructure is a highly sensitive UV detector material with wide spectrum. The type-II PN-WSe2 heterostructure possesses giant and broadband absorption in the near-infrared and visible regions, and its solar power conversion efficiency of 13.8% is higher than the reported GaTe–InSe (9.1%), MoS2/p-Si (5.23%) and organic solar cells (11.7%). It does project PN-WSe2 heterostructure a potential for application in excitons-based solar cells. [ABSTRACT FROM AUTHOR]

Published
2020
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