Jiming Zheng

Density Functional Theory Studies of Nonvolatile Intermediate States of 1T–VTe 2 Film

Ya-Qin Zhang, Zhenyi Jiang, Jiming Zheng, Xiaodong Zhang

1T–VTe 2 thin film undergoes three‐step phase transitions (PTs) at ≈135, 240, and 260 K upon heating. Such PT behaviors should come from two intermediate states, which could be applied to memory devices. Such three‐step PTs are difficult to be explained with …

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Theoretical study of pseudo two-step metal–insulator transition in monolayer 1T-VSe2

Hongwei Du, Zhenyi Jiang, Jiming Zheng, Xiaodong Zhang et autres

High-temperature metal phase of monolayer 1T-VSe2 may transform into a charge density wave (CDW) phase with a certain pseudo-gap at around 350 K upon cooling and then into an insulating phase with the entire bandgap at around 140 K upon further decreasing …

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Theoretical Study of Pseudo Two‐Step Phase Transition Behaviors in Bilayer 1T‐TiSe2

Zhenyi Jiang, Jiming Zheng, Xiaodong Zhang

High‐temperature metal phase of bilayer and bulk 1T‐TiSe2 will undergo two‐stage phase transition (PT) while monolayer samples undergo only one‐stage PT upon cooling. Such a surprising two‐stage PT behavior of bilayer samples has not well been understood up to now. In this …

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Theoretical study on the photogenerated carrier dynamics in direct Z-scheme heterojunction C 3 B / C 3 N

Minghua Niu, Yanyan Guo, Zhitong Yang, Lingfang Yin et autres

The electron structure and carrier dynamics of two-dimensional(2D) C 3 B / C 3 N van der Waals heterostructure photocatalysts have been investigated by combining density functional theory (DFT) with a b i n i t i o nonadiabatic molecular dynamics (NAMD) …

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Bottom-up constructing of two-dimensional ferromagnets with high Curie temperature by assembling 5d transition metal atom@MnSr8 magnetic superatoms

Feng Xue, Ping Guo, Jiming Zheng, Puju Zhao et autres

Abstract The development of advanced spintronic devices requires ultrathin two-dimensional (2D) ferromagnetic (FM) materials with high Curie temperature (T C) and large out-of plane magnetic anisotropy energy (MAE). However, the number of high-T C 2D ferromagnets synthesized through top-down experimental methods is …

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Modulating charge density wave states in 1T-TaS 2 by self-intercalation: A DFT study

Jia Wei, Jiming Zheng, Min Wang, Guoguo Tian et autres

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Direct Exchange in Ultra‐Thin Ferromagnetic Janus MXenes

Xuanhui Yan, Jiming Zheng, Xi Zhao, Puju Zhao et autres

The development of spintronic devices urgently requires ultra‐thin two‐dimensional (2D) ferromagnetic materials with high Curie temperature (Tc), TC however, there are few natural intrinsic ferromagnetic 2D materials. The successful synthesis of Janus monolayer MoSSe in experiments provides a new approach for designing …

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Electrochemical Synthesis of Urea with Triatomic Cluster/C2n Catalysts Based on Dft Study

Ting Kong, Kefan Zhou, Jingnan Wang, Jiming Zheng et autres

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Electrochemical Synthesis of Urea Using Triatomic Cluster/C2n Catalysts: A Dft Study

Ting Kong, Kefan Zhou, Jingnan Wang, Jiming Zheng et autres

Bottom-up building of two-dimensional magnetic materials with self-assembly of superatom TM@Sn12 (TM = Sc, Ti, V, Cr, Mn, Fe) clusters

Lixuan Chen, Ping Guo, Jiming Zheng, Puju Zhao et autres

Abstract The miniaturization of electronic devices is increasingly requiring some low-dimensional magnetic materials with excellent properties, so ultra-thin two-dimensional magnetic materials have attracted extensive attention. However, most two-dimensional materials exfoliated from bulk either lack intrinsic magnetism or have low magnetic transition temperatures, …

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High-Performance Styrene Epoxidation with Vacancy-Defect Cobalt Single-Atom Catalysts

Boqian Jia, Lei Bai, Zheng Han, Li Ren et autres

Exploring highly active and cost-effective catalysts for styrene epoxidation is of great significance, but it remains challenging to simultaneously achieve excellent conversion and selectivity toward styrene oxide. In this work, the structures and performance of Co, Fe, and Cu single-atom catalysts (SACs) …

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Strain Effects on the 2D van der Waals Heterostructure C 3 B/C 3 N: A Density Functional Theory and a Tight‐Binding Study

Puju Zhao, Yun Wan, Sujuan Zhang, Aihua Gao et autres

The 2D van der Waals (vdW) heterostructure C 3 B/C 3 N is a prototype of the 2D pn junction. To understand the effects of the built‐in electrical field on the properties of this heterostructure and the evolvement of properties under different …

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