Improving thermoelectric properties of Bernal bilayer graphene by strontium intercalation: A DFT study

Abstract

To meet the growing energy demand, improving power generation efficiency is required. This study explores the potential of enhancing the thermoelectric properties of Bernal bilayer graphene (BBG) through strontium (Sr) intercalation. Density functional theory and Boltzmann transport equations are employed to conduct ab initio calculations to evaluate its electronic and thermoelectric characteristics. The results reveal that the Sr intercalated AB stacking BG (Sr intercalated in BBG), designated as SrC6, exhibits metallic behavior, resulting in n-type conductivity and a noticeable shift of the Fermi level toward the conduction band. The Seebeck coefficient increases considerably with temperature, shifting from hole carrier to electron carrier. When comparing the intercalated compound with pristine bilayer graphene, a significant improvement in electrical conductivity is observed and remarkable improvement of ZT coefficient at temperature range [300, 1000K]. The alkaline earth metals Sr intercalation in bilayer graphene is therefore a new suitable way to improve the TE properties of bilayer graphene in order to making them a good candidate for TE devices.