Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene

Abstract

Graphene is considered one of the most promising materials for future electronics. However, in its pristine form, graphene is a gapless material, which imposes limitations to its use in some electronic applications. To solve this problem, many approaches have been tried, such as physical and chemical functionalizations. These processes compromise some of the desirable graphene properties. In this work, based on ab initio quantum molecular dynamics, we showed that a two-dimensional carbon allotrope, named biphenylene carbon (BPC), can be obtained from selective dehydrogenation of porous graphene. BPC presents a nonzero bandgap and well-delocalized frontier orbitals. Synthetic routes to BPC are also addressed.

Electronic structure investigation of biphenylene films

“…Predicted for the first time by Balaban,12 BPC is characterized, theoretically, by an intrinsic band gap and bands with delocalized frontier orbitals. 13,14 Biphenylene sheets, originating from biphenylene dimers, 15 have also been hypothesized and their onedimensional derivatives, like ribbons and tubes, have been theoretically investigated. 16 The most reliable and promising approach to grow this kind of covalently bonded carbon materials is a bottom-up procedure, exploiting the surface-confined self-assembly of functionalized molecular building blocks and their interaction with appropriate surfaces (generally coinage metal substrates).…”

Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes

“…Topologically, graphene can be considered as a two-dimensional, one-atom thick membrane formed by an array of hexagonal sp 2 bonded carbon atoms ( Figure 1A) [1][2][3][4]. It has been theoretically investigated since late 1940s as a model to describe some properties of graphite.…”

“…Graphynes [8,9] (already synthesized) and biphenylene carbon (BPC), also known as graphenylene (Figure 1b) [8,10], are good candidates satisfying these requirements, because they present larger porosity than graphene and potential selectivity. BPC is a two-dimensional structure with an interesting topology, with pores that resemble some types of zeolites [2,10]. An equivalent BPC inorganic structure also exists [11].…”

Investigation of the Elastic Properties of Graphenylene Using Molecular Dynamics Simulations

“…Caused by these vast potential applications of graphene and carbon nanotubes (CNTs) in addition to various hybridized states of carbon (sp, sp 2 , and sp 3 ), many researchers have devoted their investigations on finding other carbon allotropes which can possess extraordinary physical properties [7][8][9][10][11][12][13] . Graphenylene which was first described by Balaban et al 14 is one of these allotropes that some of the research works have investigated its properties [15][16][17][18][19][20][21][22][23] .The structure of graphenylene (so-called biphenylene carbon (BPC)) has been theoretically predicted [24][25][26] and synthesized 27 . Recently, Song et al 22 studied the properties of graphenylene as the first example of a non-delocalized sp 2 -carbon structure.…”