Conjugated π electron engineering of generalized stacking fault in graphene and h-BN

Abstract

Generalized-stacking-fault energy (GSFE) serves as an important metric that prescribes dislocation behaviors in materials. In this paper, utilizing first-principle calculations and chemical bonding analysis, we studied the behaviors of generalized stacking fault in graphene and h-BN. It has been shown that the π bond formation plays a critical role in the existence of metastable stacking fault (MSF) in graphene and h-BN lattice along certain slip directions. Chemical functionalization was then proposed as an effective means to engineer the π bond, and subsequently MSF along dislocation slips within graphene and h-BN. Taking hydrogenation as a representative functionalization method, we demonstrated that, with the preferential adsorption of hydrogen along the slip line, π electrons along the slip would be saturated by adsorbed hydrogen atoms, leading to the moderation or elimination of MSF. Our study elucidates the atomic mechanism of MSF formation in graphene-like materials, and more generally, provides important insights towards predictive tuning of mechanic properties in two-dimensional nanomaterials.

Recent Advances in Dynamic Homojunction PIN Diodes Based on 2D Materials

“…Some 2D materials, such as h-BN cannot be used to fabricate channel materials and must be avoided, which is due to the existence of band gaps. Exact control is always an experimental and conceptual challenge even if the band gap value can be controlled using defects, [5,7,[37][38][39][40][41][42] doping, [4,6,40,43,44] or strain engineering. [37,43] A photoresist is required for either the elemental doping sources or the chemical compounds by an anion exchange or a surface treatment using a combination of physical and chemical methods in order to produce different polarities in a single nanoflake.…”

“…Some 2D materials, such as h‐BN cannot be used to fabricate channel materials and must be avoided, which is due to the existence of band gaps. Exact control is always an experimental and conceptual challenge even if the band gap value can be controlled using defects, [ 5,7,37–42 ] doping, [ 4,6,40,43,44 ] or strain engineering. [ 37,43 ]…”

Recent advances in TMD interfaces with seamless contacts

“…Some 2D materials, such as h-BN, cannot be used to fabricate channel materials due to the presence of band gaps and must be avoided. Even if the band gap value can be controlled using defects, 6,[13][14][15][16][17][18][19] doping, 16,[20][21][22][23] or strain engineering, 13,20,24 exact control is always an experimental and conceptual challenge. Monolayer MX 2 s have the most tunable band gaps of any 2D material discovered to date.…”