The effect of oxidation on the electronic properties of penta-graphene: first-principles calculation

Abstract

Herein, using first-principles calculations, we systematically studied the effect of oxidation on the structural and electronic properties of penta-graphene.

Effect of the co-adsorption of small molecules from air on the properties of penta-graphene and their proton transfer calculation

“…The dissociated oxygen atoms bind with the sp 2 -C atom to form a carboxide group or epoxide group, for example, O 2 /p-Gra-D1 and O 2 /p-Gra-D2 isomers with adsorption energies of À2.28 eV and À1.82 eV, respectively. Configuration with molecular adsorption proposed by Li et al 29 is not energetically competitive with the dissociation adsorption configuration, which one can see from Fig. S1(e…”

“…Recently, Li et al 29 investigated the structures and electronic properties of oxygen molecules adsorbed on penta-graphene and found that oxygen atoms prefer to adsorb at the center of CQC bonds as one can see from Fig. S1(d) (ESI †).…”

“…Actually, the adsorption of small molecules from the air on the surface of penta-graphene will influence the properties of penta-graphene and thus affect the performance of devices based on penta-graphene in practical applications. In our previous study, 29 we investigated the electronic properties of oxygen on penta-graphene with different concentrations and found that band gap of penta-graphene would increase with the increase in oxygen concentrations. However, the study of configurations for small molecules co-adsorption on pentagraphene and the effect of co-adsorption on the properties of penta-graphene are of great significance for understanding and improving the performance of devices based on pentagraphene.…”

Tuning magnetic properties of penta-graphene bilayers through doping with boron, nitrogen, and oxygen

“…It is well known that the PG bandgap increases with an increase in oxygen doping concentration 30 – 32 . Such a trend is attributed to the up-shift of the conduction band minimum during the oxidation process 30 .…”

“…It is well known that the PG bandgap increases with an increase in oxygen doping concentration 30 – 32 . Such a trend is attributed to the up-shift of the conduction band minimum during the oxidation process 30 . Since oxidized PG exhibits a large bandgap, it can be considered a good alternative for the conception of new dielectric layers in electronic devices 31 .…”