The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure.
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.
1] Beijing Computational Science Research Center, Beijing 100084, China [2] Departments of Physics and Electronics, Hengyang Normal University, Hengyang 421008, China.
Zhen-Kun
ZK
Tang
1] Beijing Computational Science Research Center, Beijing 100084, China [2] Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.
Yan-Ning
YN
Zhang
Departments of Physics and Electronics, Hengyang Normal University, Hengyang 421008, China.
Deng-Yu
DY
Zhang
1] Beijing Computational Science Research Center, Beijing 100084, China [2] Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.
Woon-Ming
WM
Lau
Beijing Computational Science Research Center, Beijing 100084, China.
Li-Min
LM
Liu