Dataset Information

Intriguing interfacial characteristics of the CS contact with MX₂ (M = Mo, W; X = S, Se, Te) and MXY ((X = Y) = S, Se, Te) monolayers.

ABSTRACT: Using (hybrid) first principles calculations, the electronic band structure, type of Schottky contact and Schottky barrier height established at the interface of the most stable stacking patterns of the CS-MX₂ (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) MS vdWH are investigated. The electronic band structures of CS-MX₂ and CS-MXY MS vdWH seem to be simple sum of CS, MX₂ and MXY monolayers. The projected electronic properties of the CS, MX₂ and MXY layers are well preserved in CS-MX₂ and CS-MXY MS vdWH. Their smaller effective mass (higher carrier mobility) render promising prospects of CS-WS₂ and CS-MoSeTe as compared to other MS vdWH in nanoelectronic and optoelectronic devices, such as a high efficiency solar cell. In addition, we found that the effective mass of holes is higher than that of electrons, suggesting that these heterostructures can be utilized for hole/electron separation. Interestingly, the MS contact led to the formation of a Schottky contact or ohmic contact, therefore we have used the Schottky Mott rule to calculate the Schottky barrier height (SBH) of CS-MX₂ (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) MS vdWH. It was found that CS-MX₂ (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) (in both model-I and -II) MS vdWH form p-type Schottky contacts. These p-type Schottky contacts can be considered a promising building block for high-performance photoresponsive optoelectronic devices, p-type electronics, CS-based contacts, and for high-performance electronic devices.

SUBMITTER: Khan H

PROVIDER: S-EPMC9036409 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

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Intriguing interfacial characteristics of the CS contact with MX2 (M = Mo, W; X = S, Se, Te) and MXY ((X ≠ Y) = S, Se, Te) monolayers.

Khan H H Ashraf M U MU Idrees M M Din H U HU Nguyen Chuong V CV Amin B B

RSC advances 20220425 20

Using (hybrid) first principles calculations, the electronic band structure, type of Schottky contact and Schottky barrier height established at the interface of the most stable stacking patterns of the CS-MX2 (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) MS vdWH are investigated. The electronic band structures of CS-MX2 and CS-MXY MS vdWH seem to be simple sum of CS, MX2 and MXY monolayers. The projected electronic properties of the CS, MX2</s ...[more]

PMID: 35480342

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Project description:Two-dimensional (2D) transition-metal dichalcogenides (TMDs) are new crystalline materials with exotic electronic, mechanical, and optical properties. Due to their inherent exceptional mechanical strength, these 2D materials provide us the best platform for strain engineering. In this study, we have performed first-principles calculations to study the effect of uniaxial strains on the electronic, magnetic, and mechanical properties of transition-metal dichalcogenides (TMDs) MX2 (where M = Cr, Mo, W and X = S, Se), monolayers (2D), and armchair and zigzag nanoribbons (1D). For the mechanical strength, we determined the tensile strength (σ) and Young's modulus (Y) and observed that σ and Y are higher in monolayers (most in WS2ML) as compared to nanoribbons where monolayers resist tension up to 25-28% strain while nanoribbons (armchair and zigzag) can be only up to 5-10%. Deformation potential (Δ p ) in the linear regime near the equilibrium position(ϵ < 2%) has also been calculated, and its effect on monolayers is observed less as compared to nanoribbons. In addition, unstrained nonmagnetic monolayers are direct band gap semiconductors (D) which changed to indirect band gap semiconductors (I) with the application of strain. Ferromagnetic states of metallic zigzag nanoribbons (including up spin channel of 7-CrS2NR and 7-CrSe2NR) are greatly affected by strain and show half-metal-like behavior in different strain range. The magnetic moment (μ) that is predominantly observed in zigzag nanoribbons is 2 times higher than that of other nanoribbons. This magnetism in nanoribbons is mostly caused by transition-metal atoms (M = Cr, Mo, W). Thus, our study suggests that strain engineering is the best approach to modify or control the structural, electronic, magnetic, and mechanical properties of the TMD monolayer and nanoribbons which, therefore, open their potential applications in spintronics, photovoltaic cells, and tunneling field-effect transistors.

Dataset Information

Intriguing interfacial characteristics of the CS contact with MX₂ (M = Mo, W; X = S, Se, Te) and MXY ((X = Y) = S, Se, Te) monolayers.

Publications

Intriguing interfacial characteristics of the CS contact with MX<sub>2</sub> (M = Mo, W; X = S, Se, Te) and MXY ((X ≠ Y) = S, Se, Te) monolayers.

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Dataset Information

Intriguing interfacial characteristics of the CS contact with MX2 (M = Mo, W; X = S, Se, Te) and MXY ((X = Y) = S, Se, Te) monolayers.

Publications

Intriguing interfacial characteristics of the CS contact with MX<sub>2</sub> (M = Mo, W; X = S, Se, Te) and MXY ((X ≠ Y) = S, Se, Te) monolayers.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Intriguing interfacial characteristics of the CS contact with MX₂ (M = Mo, W; X = S, Se, Te) and MXY ((X = Y) = S, Se, Te) monolayers.