Genesis of magnetism in graphene/MoS2 van der Waals heterostructures via interface engineering using Cr-adsorption

• Published in: Journal of alloys and compounds Vol. 859; p. 157776
• Main Authors: Singla, Renu, Kumar, Sarvesh, Hackett, Timothy A., Reshak, Ali H., Kashyap, Manish K.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 05.04.2021; Elsevier BV
• Subjects: 2D heterostructure; Adsorption; Configurations; DFT; Electronic properties; First principles; Graphene; Heterostructures; Magnetic moments; Magnetism; Metallicity; Molybdenum disulfide; MoS2; Nanomagnetism; Valence band; DFT; 2D heterostructure; Graphene; MoS2; Nanomagnetism
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2020.157776

Graphene/MoS2 heterostructure (G/MS-H) has distinctive and superlative electronic properties as it contains features of both graphene and MoS2. Our first-principles calculations reveal this heterostructure has a little bandgap (40 meV) and zero magnetic moment in the pristine form. In the present work, we have attempted to induce magnetism in the resultant heterostructure by adsorbing Cr atom at (i) Top (G-Top) (ii) Hollow (G-Hollow) configurations in the graphene layer and (iii) Top (S-Top) and (iv) Hollow (S-Hollow) in the MoS2 layer. However, only G-Top and S-Hollow are energetically favorable amid these configurations. Our results demonstrate that Cr-adsorption persuades the significant magnetic moment. Both the stable configurations (G-Top and S-Hollow) transpire metallicity with a Dirac point shift in the valence band. The magnetism originates from the interactions between Cr-3d states with C-2p and S-3p states. These results summarize that the resultant adsorbed heterostructure may serve as a phenomenal breakthrough for nanomagnetism. [Display omitted] •Cr-adsorption introduces significant magnetic moment and metallic character in the resultant graphene/MoS2 heterostructure.•Magnetic behavior originates due to strong admixture of C-3d states with C/S-2p/3p states in graphene/MoS2 layers.•The resultant heterostructure after adsorption is a promising candidate in the fabrication of nano magnetic devices.