Abstract
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.
Highlights
Composite material is a type of material with strong vitality emerging in response to the needs of modern scientific development [1]
This result of pristine graphene with the adsorbed Al atom is similar to previous literature adsorption height between the Al atom and vacancy defect graphene (VG) decreases from 2.228 to 1.989 Å
The adsorption is set to the top site in graphene
Summary
Composite material is a type of material with strong vitality emerging in response to the needs of modern scientific development [1]. Rad et al [16] studied the electronic structure and properties of pristine, as well as Al-doped, graphene sheets towards the adsorption of some halomethane compounds (trichloromethane, dichloromethane, and difluoromethane) using DFT calculations. These calculated results indicate the suitability of. The present work aims to understand the adsorption behavior and electronic properties not studied in previous reports on graphene-reinforced aluminum-based composites. As far as we know, the electronic and optical properties of vacancy-defected, B-doped, and N-doped graphene-reinforced aluminum-based composites have not been elaborately investigated. Our theoretical results show that Al-based composites have broad application prospects
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