Center for Quantum Sciences and School of Physics, Northeast Normal University, Changchun 130117 China.; Center for Advanced Optoelectronic Functional Materials Research, Key Laboratory of UV Light-Emitting Materials and Technology of Ministry of Educations, Northeast Normal University, Changchun 130024 China
Abstract:
Herein, using first-principles calculations, we systematically studied the effect of oxidation on the structural and electronic properties of penta-graphene. We have found that the oxygen atom prefers to adsorb at the center of the CC bond, and the interaction between the oxygen atom and penta-graphene is a strong chemical bond. When the oxygen coverage increases, the band gap of penta-graphene gradually widens due to the rigid up-shift of the conduction band. More importantly, we found that the oxygen molecule on the penta-graphene surface could self-decompose into oxygen atoms without any metal catalyst. Our calculated results show that penta-graphene would be chemically unstable when it is exposed to air. Therefore, from the application point of view, penta-graphene-based devices must be encapsulated or functionalized before exposure to air. Oxidized penta-graphene exhibits a large band gap, which can facilitate its application as dielectric layers in electronic devices.Herein, using first-principles calculations, we systematically studied the effect of oxidation on the structural and electronic properties of penta-graphene.
