Correlation of Valence Electron Structure and Properties of Monolayer Graphene and Mx2 (M=Mo, W; X=S, Se, Te) DOI
Xinze Wang, Yongquan Guo, Boyang Li

et al.

Published: Jan. 1, 2024

Language: Английский

Detecting decomposition gases with Ni-doped MoS2: A first-principles DFT calculation DOI
Saimur Rahman Arnab,

Joyita Halder,

Md. Shafiqul Islam

et al.

Chemical Physics, Journal Year: 2025, Volume and Issue: unknown, P. 112621 - 112621

Published: Feb. 1, 2025

Language: Английский

Citations

1
Theoretical investigations on the effect of defects contributes to electronic structure and optical properties of monolayer MoS2 based on first-principle calculations DOI
Xin Wang, Yijie Wang, Lei Gu

et al.

Applied Physics A, Journal Year: 2025, Volume and Issue: 131(4)

Published: March 7, 2025

Language: Английский

Citations

0
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 DOI
Magaji Ismail, M. Al-Saleh,

Alhassan Shuaibu

et al.

Physica B Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. 417316 - 417316

Published: May 1, 2025

Language: Английский

Citations

0
Correlation of Valence electron structure and properties of monolayer graphene and MX2 (M=Mo, W; X=S, Se, Te): Empirical Electron Theory (EET) investigation DOI
Xinze Wang, Yongquan Guo, Boyang Li

et al.

Physica E Low-dimensional Systems and Nanostructures, Journal Year: 2024, Volume and Issue: 165, P. 116124 - 116124

Published: Oct. 8, 2024

Language: Английский

Citations

1
Correlation of Valence Electron Structure and Properties of Monolayer Graphene and Mx2 (M=Mo, W; X=S, Se, Te) DOI
Xinze Wang, Yongquan Guo, Boyang Li

et al.

Published: Jan. 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.

Language: Английский

Citations

0
Correlation of Valence Electron Structure and Properties of Monolayer Graphene and Mx2 (M=Mo, W; X=S, Se, Te) DOI
Xinze Wang, Yongquan Guo, Boyang Li

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0