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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

Top and side views of the (a) zigzag type 3DGM-5Z and (b) armchair type 3DGM-5A along the different directions, respectively.Here, 3DGM-5Z presents the system contains 5 atom-layer zigzag MoS2 and graphene. The grey, yellow, and glaucous balls represent carbon atoms, sulfur atoms, and molybdenum atoms, respectively.
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f1: Top and side views of the (a) zigzag type 3DGM-5Z and (b) armchair type 3DGM-5A along the different directions, respectively.Here, 3DGM-5Z presents the system contains 5 atom-layer zigzag MoS2 and graphene. The grey, yellow, and glaucous balls represent carbon atoms, sulfur atoms, and molybdenum atoms, respectively.

Mentions: The optimized lattice constants of hexagonal graphene and MoS2 monolayer are 2.47 and 3.20 Å, respectively. Thus, 3DGM-5Z supercell contains 48 C atoms, 15 Mo atoms and 30 S atoms with a small lattice mismatch of 2.4%, as illustrated in Figure 1 (a). The unit cell of 3DGM-5A structure contains 132 C atoms, 25 Mo atoms and 50 S atoms with a 1.9% lattice mismatch, as showed in Figure 1 (b).


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)

Top and side views of the (a) zigzag type 3DGM-5Z and (b) armchair type 3DGM-5A along the different directions, respectively.Here, 3DGM-5Z presents the system contains 5 atom-layer zigzag MoS2 and graphene. 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

f1: Top and side views of the (a) zigzag type 3DGM-5Z and (b) armchair type 3DGM-5A along the different directions, respectively.Here, 3DGM-5Z presents the system contains 5 atom-layer zigzag MoS2 and graphene. The grey, yellow, and glaucous balls represent carbon atoms, sulfur atoms, and molybdenum atoms, respectively.
Mentions: The optimized lattice constants of hexagonal graphene and MoS2 monolayer are 2.47 and 3.20 Å, respectively. Thus, 3DGM-5Z supercell contains 48 C atoms, 15 Mo atoms and 30 S atoms with a small lattice mismatch of 2.4%, as illustrated in Figure 1 (a). The unit cell of 3DGM-5A structure contains 132 C atoms, 25 Mo atoms and 50 S atoms with a 1.9% lattice mismatch, as showed in Figure 1 (b).

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