Band Gap Opening in Dual-Doped Monolayer Graphene

Abstract

By means of periodic density functional calculations, we have studied the effect of dual doping on the stability and electronic structure of graphene. To this end, we substituted two carbon atoms with one 2p element (B, N, or O) and one 3p element (Al, Si, P or S). We determined that, in all cases, dual doping is much easier to attain than the introduction of only one dopant into the graphene framework. We demonstrate that this conclusion does not depend on the chemical species used to compute the formation energies. Moreover, we show what condition the dopants must satisfy to prefer dual doping over monodoping. Regarding the electronic properties, we found that, in most cases, the gaps computed at the HSE level for the dual-doped graphenes are smaller than those estimated for monodoped graphenes, despite the lower concentration of dopant present in the latter. In effect, for some dual-doped graphenes, the structures of the Dirac cones were found to be preserved, and gaps as small as 0.02 eV were computed.

Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

“…We have included this section to show that our work is in line with the recent study by Denis et al 53 who showed that certain classes of dual doped graphene have tendency to be more stable and easier to synthesise than their corresponding mono-doped graphene. For example, they pointed out that Al-X (where X = B, N, O) dual doped graphene are more stable than Al-doped graphene, and as such they would be easier to synthesise.…”

“…Furthermore, we have calculated the difference between the formation energy (F.E) of Be-S co-doped and the sum of the formation energies of Be-doped and S-doped graphene to check if this study is in agreement with the recent study by Denis et al 53 who showed that the F.E of certain classes of dual doped graphene is less than the sum of the formation energies of the corresponding mono-doped graphene systems. To calculate the formation energy of co-doped and mono-doped graphene systems, we employed the following formula:…”

Dual doped monolayer and bilayer graphene: The case of 4p and 2p elements

“…This material has been synthesized recently and proved to be an excellent catalyst for hydrogen evolution reactions [34], as well as anode materials for Li batteries [35]. Undoubtly, the most investigated member of the family of dual doped systems is SN dual doped graphene [36][37][38][39][40][41][42][43][44]. As a result, there are several useful approaches to synthesize it.…”

“…In effect, we have studied monolayer graphene doped with two heteroatoms, one 2p and one 3p element [43,44]. We noted that the introduction of two dopants modifies the structure of graphene and hence its electronic, magnetic and catalytic properties too.…”

Fabrication and characterisation of sulfur and phosphorus (S/P) co-doped carbon nanotubes

“…The most widespread of these are doping with nitrogen (N), boron (B) and oxygen (O). However, there are still other interesting heteroatoms to be explored such as sulphur (S) and phosphorus (P) [2][3][4][5][6]. Some studies have reported about the synthesis of CNTs doped with S and P grown from catalyst.…”