Origin of metallicity in 2D multilayer nickel bis(dithiolene) sheets. (4th June 2018)

• Record Type: Journal Article
• Authors: Li, Suchun; Lü, Tie-Yu; Zheng, Jin-Cheng; Yang, Shuo-Wang; Wang, Jian-Sheng; Wu, Gang
• Is Part Of: 2D materials. Volume 5:Number 3(2018)
• Publication Date: 2018-06-04
• Subjects: 2D layered material -- interlayer interaction -- interlayer orbital hybridization -- band splitting -- gap closing; Graphene -- Periodicals; Materials science -- Periodicals; Nanostructured materials -- Periodicals; 620.115
• DOI: 10.1088/2053-1583/aac476
• Languages: English
• ISSNs: 2053-1583

Abstract

Abstract: We systematically studied the electronic structures of two-dimensional (2D) multilayered nickel bis(dithiolene) sheets using first-principles calculations. The monolayer is semiconducting, while all multilayers become good metals. We reveal that the metallicity mainly arises from covalent-like interlayer interaction between the 3 p z orbitals of S atoms in adjacent layers. We show that such interlayer orbital hybridization widely exists in many 2D layered materials involving extensively out-of-plane orbitals. This interlayer orbital hybridization greatly enriches the physical properties of this class of 2D layered materials compared to pure van der Waals 2D layered materials . More importantly, we demonstrate that these properties are easily tunable by controlling the interlayer distance or stacking, making them very promising in meeting the desired requirements in practical applications.