揭示过渡金属二硫族化合物MS2 （M = Mo， W， V）电子性质和辐照行为的多因子耦合效应

IF 6.2 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2025-09-20 DOI:10.1016/j.flatc.2025.100942

Ru-song Li , Ling-Jun Zheng , Kang Li , Jia-huan Zhang , Zheng Xie , Jin-tao Wang , Fei Wang

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引用次数: 0

摘要

本研究揭示了过渡金属二硫族化合物（TMDs） MS2 （M = Mo， W， V）的电子特性和辐照响应的多因素影响。采用第一性原理计算，我们揭示了d电子相关性，磁有序和范德华相互作用之间复杂的相互作用。我们的研究结果强调，这些相互作用显著地调节了tmd的能带结构和相稳定性，导致了金属-绝缘体跃迁和带隙工程等现象。此外，我们探讨了中子辐照对tmd的影响，揭示了缺陷诱导的结构亚稳态和电子相变。这项工作不仅提高了我们对tmd的理解，而且为设计具有定制特性的先进电子和自旋电子器件铺平了道路。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Unveiling the multifactorial coupling effects on electronic properties and irradiation behavior of transition metal dichalcogenides MS2 (M = Mo, W, V)

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Unveiling the multifactorial coupling effects on electronic properties and irradiation behavior of transition metal dichalcogenides MS2 (M = Mo, W, V)

This study reveals the multifactorial impacts on the electronic properties and irradiation response of transition metal dichalcogenides (TMDs) MS₂ (M = Mo, W, V). Employing first-principles calculations, we unravel the intricate interplay between d-electron correlations, magnetic ordering, and van der Waals interactions. Our results highlight that these interactions significantly modulate the band structures and phase stability of TMDs, leading to phenomena such as metal-insulator transitions and bandgap engineering. Additionally, we explore the effects of neutron irradiation on TMDs, revealing defect-induced structural metastability and electronic phase transitions. This work not only enhances our understanding of TMDs but also paves the way for designing advanced electronic and spintronic devices with tailored properties.

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)