Quantifying the composition dependency of the ground-state structure, electronic property and phase-transition dynamics in ternary transition-metal-dichalcogenide monolayers

Chen, Mingwei; Zhu, Linggang; Chen, Qifan; Miao, Naihua; Chen, Si; Zhou, Jian; Sun, Zhimei

doi:10.1039/c9tc05487a

Cited by 8 publications

(9 citation statements)

References 62 publications

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“…At the same time, this effect is gradually weakened from the fourth subgroup metal to the sixth subgroup metal. 85 Based on the above work, the question arises as to whether it can be predicted that the phase transition can be effectively promoted only in the environment of alkali metal ions without the metal substitution doping. The conjecture has been proven by observing the change of TMDs in an environment full of alkali metal ions.…”

Section: Strategies To Improve the Her Activities Of Tmdsmentioning

confidence: 99%

Research progress of transition-metal dichalcogenides for the hydrogen evolution reaction

Deng,

Li,

Huang

et al. 2023

J. Mater. Chem. A

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Section: Strategies To Improve the Her Activities Of Tmdsmentioning

confidence: 99%

Research progress of transition-metal dichalcogenides for the hydrogen evolution reaction

Deng,

Li,

Huang

et al. 2023

J. Mater. Chem. A

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“…Group VI transition metal dichalcogenides (TMDs or TMDCs) are a class of layered materials discovered during the last century [1][2][3][4]. Due to the fact that they find application in a wide range of technological areas, they have been the focus of intense research more recently (for example, [5][6][7][8][9][10]). Stable TMDCs (approximately 60 in number) have the generic formula AB 2 , [11,12], where A is a transition metal and B is chalcogen (S, Se, Te).…”

Section: Introductionmentioning

confidence: 99%

Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides

Varadwaj

Marques

et al. 2022

IJMS

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Layered two-dimensional transition metal dichalcogenides and their heterostructures are of current interest, owing to the diversity of their applications in many areas of materials nanoscience and technologies. With this in mind, we have examined the three molecular dimers of the tungsten dichalcogenide series, (WCh2)2 (Ch = S, Se, Te), using density functional theory to provide insight into which interactions, and their specific characteristics, are responsible for the interfacial/interlayer region in the room temperature 2H phase of WCh2 crystals. Our calculations at various levels of theory suggested that the Te···Te chalcogen bonding in (WTe2)2 is weak, whereas the Se···Se and S···S bonding interactions in (WSe2)2 and (WS2)2, respectively, are of the van der Waals type. The presence and character of Ch···Ch chalcogen bonding interactions in the dimers of (WCh2)2 are examined with a number of theoretical approaches and discussed, including charge-density-based approaches, such as the quantum theory of atoms in molecules, interaction region indicator, independent gradient model, and reduced density gradient non-covalent index approaches. The charge-density-based topological features are shown to be concordant with the results that originate from the extrema of potential on the electrostatic surfaces of WCh2 monomers. A natural bond orbital analysis has enabled us to suggest a number of weak hyperconjugative charge transfer interactions between the interacting monomers that are responsible for the geometry of the (WCh2)2 dimers at equilibrium. In addition to other features, we demonstrate that there is no so-called van der Waals gap between the monolayers in two-dimensional layered transition metal tungsten dichalcogenides, which are gapless, and that the (WCh2)2 dimers may be prototypes for a basic understanding of the physical chemistry of the chemical bonding environments associated with the local interfacial/interlayer regions in layered 2H-WCh2 nanoscale systems.

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“…33 Diffusion of the chalcogen atom is believed to play a vital role in the phase transition of TMDC. 34 It has been shown that the 2H-to-1T′ phase transition can be initiated by the local ordering of Te vacancies driven by photogenerated excited carriers. 35 Besides, it has been shown that the atomic diffusion in TMDC vdW heterojunctions strongly modifies their optoelectronic properties.…”

Section: Introductionmentioning

confidence: 99%

“…By combining scanning transmission electron microscopy (STEM) analysis, electrochemical study, and theoretical modeling, Xu et al revealed that S vacancies can act as preferential intercalation sites for the zinc ions, leading to a much greater capacity of zinc than that in defect-free MoS 2 . Diffusion of the chalcogen atom is believed to play a vital role in the phase transition of TMDC . It has been shown that the 2H-to-1T′ phase transition can be initiated by the local ordering of Te vacancies driven by photogenerated excited carriers .…”

Section: Introductionmentioning

confidence: 99%

Energetic and Kinetic Coupling between the Intercalated Atom and Intrinsic S Vacancy in the MoS₂ Bilayer

et al. 2022

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Intercalating a foreign atom into the van der Waals (vdW) gap of layered low-dimensional materials is an appealing strategy for material optimization, while a thorough understanding of the interaction between the intercalated atom and the inevitable intrinsic defect in the parent material should be one of the prerequisites for intercalation techniques. Here, using the extensively studied MoS2 as an example, strong couplings between 5 representative intercalated atoms (Li, Ge, Mo, Ag, and W) and the S vacancy in the MoS2 bilayer are revealed. It is found that the intercalated atoms can partially fill their nearest-neighboring S vacancy, which changes the spacing of the vdW gap and the binding strength between two MoS2 monolayers dramatically. Magnetism can be induced and tailored as the interaction between the inserted specie (especially for Mo/W) and the vacancy varies. Furthermore, it is noted that the intercalated atoms, in particular Mo and W, can significantly modulate the energy landscape of the S vacancy diffusion in the MoS2 bilayer by decreasing the diffusion barrier across the vdW gap, contrasting the strongly anisotropic diffusion in the pristine layered material. More importantly, it is observed that with the assistance of the intercalated atom, the S vacancy/ion diffusion can be realized via the swap mechanism and kick-out mechanism in addition to the classical vacancy mechanism in clean MoS2. The strong energetic and kinetic coupling between the inserted specie and the intrinsic vacancy presented here provides valuable guidelines for the design of layered intercalation materials for various applications.

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Quantifying the composition dependency of the ground-state structure, electronic property and phase-transition dynamics in ternary transition-metal-dichalcogenide monolayers

Abstract: Structural and electronic transition in the ternary TMD monolayer via doping.

Cited by 8 publications

References 62 publications

Research progress of transition-metal dichalcogenides for the hydrogen evolution reaction

Research progress of transition-metal dichalcogenides for the hydrogen evolution reaction

Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides

Energetic and Kinetic Coupling between the Intercalated Atom and Intrinsic S Vacancy in the MoS₂ Bilayer

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Quantifying the composition dependency of the ground-state structure, electronic property and phase-transition dynamics in ternary transition-metal-dichalcogenide monolayers

Abstract: Structural and electronic transition in the ternary TMD monolayer via doping.

Cited by 8 publications

References 62 publications

Research progress of transition-metal dichalcogenides for the hydrogen evolution reaction

Research progress of transition-metal dichalcogenides for the hydrogen evolution reaction

Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides

Energetic and Kinetic Coupling between the Intercalated Atom and Intrinsic S Vacancy in the MoS2 Bilayer

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Energetic and Kinetic Coupling between the Intercalated Atom and Intrinsic S Vacancy in the MoS₂ Bilayer