Synthesis and Electronic Structure of Boron‐Graphdiyne with an sp‐Hybridized Carbon Skeleton and Its Application in Sodium Storage

Abstract

Boron-graphdiyne (BGDY), which has a unique π-conjugated structure comprising an sp-hybridized carbon skeleton and evenlydistributed boron heteroatoms in a well-organized 2D molecular plane, is prepared through a bottom-up synthetic strategy. Excellent conductivity, a relatively low band gap and a packing mode of the planar BGDY are observed. Notably, the unusual bonding environment of the all sp-carbon framework and the electron-deficient boron centers generates affinity to metal atoms, and thus provides extra binding sites. Furthermore, the expanded molecule pores of the BGDY molecular plane can also facilitate the transfer of metal ions in the perpendicular direction. The practical effect of the all sp-carbon structure and boron heteroatoms on the properties of BGDY are demonstrated in its performance as the anode in sodium-ion batteries.

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

“…In this structure, only three different types of atoms exist; B atoms and C atoms connected with either B or C atoms. In accordance with the original experimental work by Wang et al 36 , C atoms connected with B and C atoms are distinguished with 1C and C3 terms, respectively. In the energy minimized structure, the B-1C, 1C-C3 and C3-C3 bond lengths were measured to be 1.512 Å, 1.235 Å and 1.345 Å, respectively.…”

“…6 illustrates the band structure along the high symmetry directions, total and partial EDOS of C 12 B 2 monolayer predicted by PBE method. Our results indicate that the unstrained C 12 B 2 monolayer is a direct band-gap semiconductor at Γ point, which is in a good agreement with the theoretical predictions by Wang et al 36 . The band-gap of freestanding and stress-free C 12 B 2 within the PBE functional was measured to be 0.48…”

“…The VESTA 51 package was utilized for the visualization of atomic structures. In Fig.1, the energy minimized B-graphdiyne lattice with a chemical composition of C 12 B 2 which was realized experimentally by Wang et al 36 is illustrated. As it is clear, B-graphdiyne shows a graphene-like lattice.…”

“…Most recently, an exciting experimental advance has just taken place with respect to the synthesis of B-graphdiyne 2D structure through a bottom-to-up synthetic strategy 36 . The fabricated B-graphdiyne structure by Wang et al 36 is likely to that of graphene-like graphyne; however, in B-graphdiyne single boron atoms replace the connecting hexagonal carbon rings in the graphyne lattice. This latest experimental success in the fabrication of B-graphdiyne highlights the importance of theoretical studies in order to provide understanding of its intrinsic material properties.…”

Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes

“…[33][34][35][36][37][38] These materials can exist as heterostructures consisting of several layered 2D materials 33,[39][40][41] such as graphene/phosphorene, graphene/InSe, and boron nitride/phosphorene or 2D layers consisting of atoms of different elements. [42][43][44] It has been demonstrated that heterostructures formed by 2D materials, which are unstable in strand ambient conditions, such as phosphorene, and 2D materials, which are stable, such as graphene, are characterized by improved stabilities. 37,38,45,46 Very recently, a stable allotrope of phosphorus carbide (PC), a 2D monolayer consisting of carbon and phosphorus atoms, has been discovered.…”