Detecting decomposition gases with Ni-doped MoS2: A first-principles DFT calculation

Chemical Physics, Год журнала: 2025, Номер unknown, С. 112621 - 112621

Опубликована: Фев. 1, 2025

Язык: Английский

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Theoretical investigations on the effect of defects contributes to electronic structure and optical properties of monolayer MoS2 based on first-principle calculations

Applied Physics A, Год журнала: 2025, Номер 131(4)

Опубликована: Март 7, 2025

Язык: Английский

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Evaluating the performance of the exchange correlation of the hybrid vdW-DF2, in comparison to rVV10 and PBE functionals: Showcasing the impact on the physical properties of transition metal dichalcogenides

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 417316 - 417316

Опубликована: Май 1, 2025

Язык: Английский

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Correlation of Valence electron structure and properties of monolayer graphene and MX2 (M=Mo, W; X=S, Se, Te): Empirical Electron Theory (EET) investigation

Physica E Low-dimensional Systems and Nanostructures, Год журнала: 2024, Номер 165, С. 116124 - 116124

Опубликована: Окт. 8, 2024

Язык: Английский

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Correlation of Valence Electron Structure and Properties of Monolayer Graphene and Mx2 (M=Mo, W; X=S, Se, Te)

Опубликована: Янв. 1, 2024

Two-dimensional materials with a single atomic layer thickness, such as graphene and MX2 (M=Mo, W; X=S, Se, Te), have garnered considerable attention due to their exceptional electrical, optical, mechanical, thermal properties. Therefore, they are promising for various applications in fields energy storage/conversion, supercapacitors, transistors, materials, heat dissipation structures batteries. In this study, we focus on the correlation between valence electron structure excellent physical properties of MX2. The model calculating Young's modulus is presented first time based verified against observed data 4th 6th periods Periodic Table Elements. structures, monolayer Te) been systematically investigated empirical theory reveal mechanisms underlying calculated bond lengths good agreement experimental results. study reveals that mechanical strongly depend valance structures. Specifically, melting point, cohesive energy, conductivity, Young′s modulated by covalence pair nA, averaged per atom nc/atom, nA linear density covalent strongest ρl, respectively. summary, enhanced increases nc [[EQUATION]], which beneficial 2D design.

Язык: Английский

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Correlation of Valence Electron Structure and Properties of Monolayer Graphene and Mx2 (M=Mo, W; X=S, Se, Te)

Опубликована: Янв. 1, 2024

Язык: Английский

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