Formation and Physical Properties of h-BN Atomic Layers: A First-Principles Density-Functional Study

Abstract

Hexagonal boron nitride (h-BN) atomic layers have attracted much attention as a potential device material for future nanoelectronics, optoelectronics, and spintronics applications. This review aims to describe the recent works of the first-principles densityfunctional study on h-BN layers. We show physical properties induced by introduction of various kinds of defects in h-BN layers. We further discuss the relationship among the defect size, the strain, and the magnetic as well as the electronic properties.

Band gap measurements of monolayer h-BN and insights into carbon-related point defects

“…The properties of individual point defects have been investigated only by simulated STM images in recent theoretical works. [97][98][99][100] Here some results obtained on defective regions of the sample are presented in order to help acquiring a better understanding of the impact of point defects in the properties of monolayer h-BN. Defects in h-BN on HOPG were already observed by Summerfield et al 51 using conductive AFM and STM measurements, and were attributed to defects in the HOPG substrate, created by the active nitrogen plasma irradiation damage during the sample growth process.…”

“…The properties of individual point defects have been investigated only by simulated STM images in recent theoretical works. [97][98][99][100] Here some results obtained on defective regions of the sample are presented in order to help acquiring a better understanding of the impact of point defects in the properties of monolayer h-BN. to the full width at half maximum in the height profiles of Figure 4(b), see also Figure S5.…”

“…Even though STM is a tool able to identify atomic defects in 2D materials, [56,[93][94][95][96] STM/STS measurements of point defects in monolayer h-BN have not been reported yet. The properties of individual point defects have been investigated only by simulated STM images in recent theoretical works [97][98][99][100]. Here some results obtained on defective regions of the sample are presented in order to help acquiring a better understanding of the impact of point defects in the properties of monolayer h-BN.…”

Interlayer Quasi-Bonding Interactions in 2D Layered Materials: A Classification According to the Occupancy of Involved Energy Bands

“…Since the exfoliation of graphene from graphite, two-dimensional (2D) layered materials, such as transition-metal dichalcogenides (TMDs), − black phosphorus, hexagonal boron nitride ( h -BN), , the InSe family, − the Bi 2 O 2 Se family, and recently the MoSi 2 N 4 family, , have attracted increasing attention for their extraordinary properties and potential applications . Many recent studies focus on 2D materials’ van der Waals (vdW) homo- and heterostructures.…”