Layer-sliding-mediated controlled tuning of physical properties of intercalated silicene/hBN heterostructure. (5th December 2018)

• Record Type: Journal Article
• Authors: Yousaf, Masood; Munir, Junaid; Saeed, M A; Murtaza, G; khan, M Junaid Iqbal
• Is Part Of: Materials research express. Volume 6:Number 3(2019)
• Publication Date: 2018-12-05
• Subjects: intercalation -- vdW interactions -- layer-sliding -- 2D heterostructure -- tuning of properties; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/aaf2cb
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: Finding approaches capable of tuning material properties in a controlled manner are highly desirable for obtaining next generation devices. In this work, we have simultaneously performed layer-sliding and Li-intercalation in modeled two dimensional heterostructure consisting of a layer of puckered silicene and hexagonal boron nitride (hBN). Van der Waals-corrected density functional theory calculations have been carried out to reveal the aforementioned tuning strategy, which offers pronounced potential interms of applied perspective. After identifying the most stable layout of silicene over hBN and site for Li-insertion, silicene is slided over hBN in regular intervals and corresponding total-energy is collected with and without Van der Waals (vdW) contribution. Role of vdW interactions have been revealed during the course of sliding. We further investigated the potential energy surface along the sliding path and found that the sliding barrier is much high for the intercalated system than for the unintercalated heterostructure by three orders of magnitude. We also described the interfacial electronic properties of the hBN/silicene heterostructure and discussed the variation of planar average charge density difference, dipole charge transfer and interface dipole moment. The proposed method can lead to a general technique for tuning the properties of layered materials, which is completely reversible, controllable and can be monitored in real time.