Line defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNC

Abstract

Effects on the atomic structure and electronic properties of two-dimensional graphene (G) and h-BN sheets related to the coexistence of dopants and defects are investigated by using density functional theory based methods. Two types of extended line defects are considered for pristine G and h-BN sheets. In these sheets, the presence of individual doping increases the charge transport character. The coexistence of dopants and defects tunes the band gap towards lower values and causes the direct-indirect band gap change. The relative stability and the electronic properties of various BxNyCz systems are analyzed in detail. We find that the structural properties of these types of systems strongly depend on the orientation of grain boundaries and whether these are parallel or perpendicular to the extended line defects. The electronic structure analysis of the different systems evidences the shift of absorption to the visible region.

Topological line defects in graphene for applications in gas sensing

“…On the other hand, the capability of controlling which device region will be associated with current flow (essentially creating a one-dimensional wire), combined with the enhanced reactivity of sites in extended topological defects in graphene [25,26], could make o-p and h-p systems promising candidates for bio-and gas sensor applications. Although both systems studied here are stable from the theoretical point of view [31,49,50], the o-p line defect has been synthesized in a highly controlled manner [3,6] and has a lower formation energy.…”

Defects in Graphene: Generation, Healing, and Their Effects on the Properties of Graphene: A Review

“…In general, these line defects are tilt boundaries separating two domains of different lattice orientations with the tilt axis normal to the plane. Such defects can be thought of as a line of reconstructed point defects with or without dangling bonds [18][19][20] , as shown in Fig. 3.…”

Line defects in graphene: How doping affects the electronic and mechanical properties

“…[26][27][28][29] . However, relatively few studies have addressed doping in extended line defects 21,30 . First-principle calculations of the substitution formation energies by Brito et al 30 have shown that nitrogen doping is thermodynamically more favored in the vicinity of a line defect compared to the graphene region.…”