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 (3DGM) hybrid structures are examined based on first-principle calculations. The results reveal that the 3DGMs can easily self-assembled by graphene nanosheet and zigzag MoS₂ nanoribbons, and they are thermodynamically stable at room temperature. Interestingly, the electronic structures of 3DGM are greatly related to the configuration of joint zone. The 3DGM 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 3DGM 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 3DGM have the great potential as high performance lithium ion battery cathodes.