First-principle study of strontium intercalation in bilayer graphene

Abstract

Modifying electrical and optical properties in two-carbon materials is essential for electronic devices, energy storage and biosensor applications. We report a comparative study of the effect of systematically intercalated strontium atoms in AA- and AB-stacked bilayer graphene (BG) in the framework of density functional theory (DFT). The electronic band structures, the total and partial electronic density of states and the dielectric function are studied. We show that the intercalation of atoms can influence both electronic properties. Our results show that the Dirac cones, a signature of graphene, are translated into the conduction band. This property may be useful in band-gap tuning applications of nanodevices. The optical properties were calculated parallel and perpendicular to the graphene sheet under polarised electric fields. The calculated optical properties show that the intercalation of Sr in the AA- and AB-stacked BGs promotes IR absorption. The findings provide a basis for developing graphene intercalary compounds, which can be used in optoelectronics to control the absorption of light wavelengths and specifically in biosensor applications.