Effects of Defects and Doping on an Al Atom Adsorbed on Graphene: A First-Principles Investigation

• Main Authors: Xiaoshuang Dai, Tao Shen, Jiaojiao Chen, Hongchen Liu
• Format: Article
• Language: English
• Published: MDPI AG 2020-02-01
• Series: Coatings
• Subjects: graphene; adsorption; electronic properties; optical properties; first-principles
• Online Access: https://www.mdpi.com/2079-6412/10/2/131

In order to enhance the interaction between an Al atom and graphene in graphene-reinforced aluminum-based composites, the method of first-principles calculation was used to investigate the adsorption behavior of Al atoms on graphene. Our calculations indicate that defective and doped graphene are energetically favored for Al atom adsorption compared with pristine graphene. The adsorption effects show that both defects and doping can improve the stability of the Al−graphene system. Furthermore, it was also found that defects and doping lead to a red-shift of the highest optical absorption peaks. The results of the investigation provide a theoretical basis for the future application of graphene-reinforced aluminum-based composites in optical and optoelectronic devices.