Abstract
The effects of graphene stacking are investigated by comparing the results of methane adsorption energy, electronic performance, and the doping feasibility of five dopants (i.e., B, N, Al, Si, and P) via first-principles theory. Both zigzag and armchair graphenes are considered. It is found that the zigzag graphene with Bernal stacking has the largest adsorption energy on methane, while the armchair graphene with Order stacking is opposite. In addition, both the Order and Bernal stacked graphenes possess a positive linear relationship between adsorption energy and layer number. Furthermore, they always have larger adsorption energy in zigzag graphene. For electronic properties, the results show that the stacking effects on band gap are significant, but it does not cause big changes to band structure and density of states. In the comparison of distance, the average interlamellar spacing of the Order stacked graphene is the largest. Moreover, the adsorption effect is the result of the interactions between graphene and methane combined with the change of graphene’s structure. Lastly, the armchair graphene with Order stacking possesses the lowest formation energy in these five dopants. It could be the best choice for doping to improve the methane adsorption.
Highlights
Graphene, which possesses remarkable thermal, mechanical, and electrical properties, has become an indispensable 2D material in many electric and photonic devices [1,2,3]
The adsorption effect is the result of the interactions between graphene and methane combined with the change of graphene’s structure
The adsorption energy of the Z-AB graphene is the largest among the six types of stacked graphenes; the maximum value is 0.357 eV. Both Z-Order and Z-AB stackings are good for the methane adsorption
Summary
Graphene, which possesses remarkable thermal, mechanical, and electrical properties, has become an indispensable 2D material in many electric and photonic devices [1,2,3]. It has been suggested that graphene’s properties like adsorption, band gap, and doping would be changed by the ways of graphene stacking [18,19,20]. While the effects of graphene stacking on MLG’s properties had been well acknowledged, a comparative study of different ways of stacking is still lacking. The studies of graphene stacking effects on methane adsorption are still lacking. The studies of graphene stacking in these aspects are still lacking, which is exactly what we need to know This is why we investigate the effects of graphene stacking on graphene’s properties, methane adsorption, and doping. The armchair graphene with Order stacking possesses the lowest formation energy in these five dopants, which is the best choice for doping to improve the methane adsorption
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