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Updated: Sep 23, 2025

Scalable Syntheses of Graphene Oxide and Reduced Graphene Oxide using Cascade Design Oxidation and Highly Basic Reduction Reactions
Published on: July 3, 2025
The effect of oxidation on the electronic properties of penta-graphene: first-principles calculation
Lin Li1, Kaixuan Jin1,2, Chunyan Du1
1Center for Quantum Sciences and School of Physics, Northeast Normal University Changchun 130117 China liuxj100@nenu.edu.cn.
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 C[double bond, length as m-dash]C 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.
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