DFT study on the chemical stability of monolayer BeN4 and the electronic properties of graphene/BeN4 heterostructure. (March 2023)

• Record Type: Journal Article
• Authors: Zhang, Wei; Cui, Yang; Zhu, Chuanhui; Huang, Biyi; Lou, Yaolin; Yan, Shubin
• Is Part Of: Vacuum. Volume 209(2023)
• Publication Date: 2023-03
• Subjects: BeN4 -- Two-dimensional nanomaterial -- Chemical stability -- Heterostructure -- Anisotropic Dirac cones; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2022.111802
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: BeN4 is a fascinating new two-dimensional nanomaterial that processes anisotropic Dirac cones. Based on first-principles calculations, we demonstrated the surface functionalized BeN4 surfers from adsorbing-induced de-metallation which decreases its chemical stability. To solve this issue, coating BeN4 with graphene was proposed here to prevent unwanted surface reactions. In graphene/BeN4 heterostructure, the electronic properties of BeN4 are well preserved, and the suitable band alignment also remains the anisotropic transport capacity of BeN4 . Highlights: Ionic bonding feature in BeN4 results in low chemical stability under surface functionalization. The low chemical stability leads to de-metallation of BeN4 monolayer. Graphene/BeN4 increases the stability and preserves electronic properties of BeN4 .