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The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure.

Tang ZK, Zhang YN, Zhang DY, Lau WM, Liu LM - Sci Rep (2014)

Bottom Line: The results reveal that the 3 DGMs can easily self-assembled by graphene nanosheet and zigzag MoS2 nanoribbons, and they are thermodynamically stable at room temperature.Interestingly, the electronic structures of 3 DGM are greatly related to the configuration of joint zone.The 3 DGM with odd-layer thickness MoS2 nanoribbon is semiconductor with a small band gap of 0.01-0.25 eV, while the one with even-layer thickness MoS2 nanoribbon exhibits metallic feature.

View Article: PubMed Central - PubMed

Affiliation: 1] Beijing Computational Science Research Center, Beijing 100084, China [2] Departments of Physics and Electronics, Hengyang Normal University, Hengyang 421008, China.

ABSTRACT
Three-dimensional (3D) hybrid layered materials receive a lot of attention because of their outstanding intrinsic properties and wide applications. In this work, the stability and electronic structure of three-dimensional graphene-MoS2 (3 DGM) hybrid structures are examined based on first-principle calculations. The results reveal that the 3 DGMs can easily self-assembled by graphene nanosheet and zigzag MoS2 nanoribbons, and they are thermodynamically stable at room temperature. Interestingly, the electronic structures of 3 DGM are greatly related to the configuration of joint zone. The 3 DGM with odd-layer thickness MoS2 nanoribbon is semiconductor with a small band gap of 0.01-0.25 eV, while the one with even-layer thickness MoS2 nanoribbon exhibits metallic feature. More importantly, the 3 DGM with zigzag MoS2 nanoribbon not only own the large surface area and effectively avoid the aggregation between the different nanoribbons, but also can remarkably enhance Li adsorption interaction, thus the 3 DGM have the great potential as high performance lithium ion battery cathodes.

No MeSH data available.


Related in: MedlinePlus

The electron localization function (ELF) of (a) 3DGM-5Z and (c) 3DGM-5A. Violet isosurfaces correspond to the ELF (the isovalue is 0.5). The corresponding charge density difference of 3DGM-5Z and 3DGM-5A are shown in (b) and (d), respectively. Blue and red isosurfaces correspond to the accumulation and depletion of electronic densities (the isovalue is 0.02 e/Å3). 3DGM-nZ (3DGM-nA) represents a 3DGM structure that contains n atom-layer thickness zigzag (armchair) MoS2 nanoribbon. The grey, yellow, and glaucous balls represent carbon atoms, sulfur atoms, and molybdenum atoms, respectively.
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f4: The electron localization function (ELF) of (a) 3DGM-5Z and (c) 3DGM-5A. Violet isosurfaces correspond to the ELF (the isovalue is 0.5). The corresponding charge density difference of 3DGM-5Z and 3DGM-5A are shown in (b) and (d), respectively. Blue and red isosurfaces correspond to the accumulation and depletion of electronic densities (the isovalue is 0.02 e/Å3). 3DGM-nZ (3DGM-nA) represents a 3DGM structure that contains n atom-layer thickness zigzag (armchair) MoS2 nanoribbon. The grey, yellow, and glaucous balls represent carbon atoms, sulfur atoms, and molybdenum atoms, respectively.

Mentions: To explore the electronic properties of 3DGM, the electron localization function (ELF) and charge density difference (Δρ) of the 3DGM are investigated. The ELF is a position-dependent function with 0 < ELF < 1; and the value of ELF = 0.5 corresponds to the electron-gas like pair probability38. The ELF of 3DGM-5Z and 3DGM-5A are showed in Figures 4 (a) and (c), respectively. The result shows that ELF is very small between graphene and the MoS2 nanoribbon in both 3DGM-5Z and 3DGM-5A, demonstrating the absence of any directional covalent-type bonds.


The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure.

Tang ZK, Zhang YN, Zhang DY, Lau WM, Liu LM - Sci Rep (2014)

The electron localization function (ELF) of (a) 3DGM-5Z and (c) 3DGM-5A. Violet isosurfaces correspond to the ELF (the isovalue is 0.5). The corresponding charge density difference of 3DGM-5Z and 3DGM-5A are shown in (b) and (d), respectively. Blue and red isosurfaces correspond to the accumulation and depletion of electronic densities (the isovalue is 0.02 e/Å3). 3DGM-nZ (3DGM-nA) represents a 3DGM structure that contains n atom-layer thickness zigzag (armchair) MoS2 nanoribbon. The grey, yellow, and glaucous balls represent carbon atoms, sulfur atoms, and molybdenum atoms, respectively.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4228343&req=5

f4: The electron localization function (ELF) of (a) 3DGM-5Z and (c) 3DGM-5A. Violet isosurfaces correspond to the ELF (the isovalue is 0.5). The corresponding charge density difference of 3DGM-5Z and 3DGM-5A are shown in (b) and (d), respectively. Blue and red isosurfaces correspond to the accumulation and depletion of electronic densities (the isovalue is 0.02 e/Å3). 3DGM-nZ (3DGM-nA) represents a 3DGM structure that contains n atom-layer thickness zigzag (armchair) MoS2 nanoribbon. The grey, yellow, and glaucous balls represent carbon atoms, sulfur atoms, and molybdenum atoms, respectively.
Mentions: To explore the electronic properties of 3DGM, the electron localization function (ELF) and charge density difference (Δρ) of the 3DGM are investigated. The ELF is a position-dependent function with 0 < ELF < 1; and the value of ELF = 0.5 corresponds to the electron-gas like pair probability38. The ELF of 3DGM-5Z and 3DGM-5A are showed in Figures 4 (a) and (c), respectively. The result shows that ELF is very small between graphene and the MoS2 nanoribbon in both 3DGM-5Z and 3DGM-5A, demonstrating the absence of any directional covalent-type bonds.

Bottom Line: The results reveal that the 3 DGMs can easily self-assembled by graphene nanosheet and zigzag MoS2 nanoribbons, and they are thermodynamically stable at room temperature.Interestingly, the electronic structures of 3 DGM are greatly related to the configuration of joint zone.The 3 DGM with odd-layer thickness MoS2 nanoribbon is semiconductor with a small band gap of 0.01-0.25 eV, while the one with even-layer thickness MoS2 nanoribbon exhibits metallic feature.

View Article: PubMed Central - PubMed

Affiliation: 1] Beijing Computational Science Research Center, Beijing 100084, China [2] Departments of Physics and Electronics, Hengyang Normal University, Hengyang 421008, China.

ABSTRACT
Three-dimensional (3D) hybrid layered materials receive a lot of attention because of their outstanding intrinsic properties and wide applications. In this work, the stability and electronic structure of three-dimensional graphene-MoS2 (3 DGM) hybrid structures are examined based on first-principle calculations. The results reveal that the 3 DGMs can easily self-assembled by graphene nanosheet and zigzag MoS2 nanoribbons, and they are thermodynamically stable at room temperature. Interestingly, the electronic structures of 3 DGM are greatly related to the configuration of joint zone. The 3 DGM with odd-layer thickness MoS2 nanoribbon is semiconductor with a small band gap of 0.01-0.25 eV, while the one with even-layer thickness MoS2 nanoribbon exhibits metallic feature. More importantly, the 3 DGM with zigzag MoS2 nanoribbon not only own the large surface area and effectively avoid the aggregation between the different nanoribbons, but also can remarkably enhance Li adsorption interaction, thus the 3 DGM have the great potential as high performance lithium ion battery cathodes.

No MeSH data available.


Related in: MedlinePlus