Possible high thermoelectric power factor in alkali-metal-intercalated BC${}_3$: anisotropic multiple valleys originating from the van Hove singularity of graphene

Abstract

We theoretically investigate the electronic structure of monolayer BC${}_3$ and find that it hosts anisotropic multiple valleys originating from the splitting of the van Hove singularity in graphene. To make use of its favorable electronic structure, we investigate the electronic structure of alkali-metal-intercalated BC${}_3$, where intercalated atoms not only introduce electron carriers but also suppress interlayer coupling. We find that the interlayer transfer is effectively suppressed by potassium intercalation, by which the favorable electronic structure of monolayer BC${}_3$ is preserved. Finally, we perform model calculation with the onsite-energy offset, and we verify that the strategy of introducing the splitting to the van Hove singularity works well.

9 pages, 8 figures

References in corpus (6)

• Asymmetry gap in the electronic band structure of bilayer graphene
• "Pudding mold" band drives large thermopower in Na${}_x$CoO${}_2$
• Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC${}_3$ and BC${}_6$N semiconductors
• Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion
• Twisted bilayer BC${}_3$: Valley interlocked anisotropic flat bands
• Thermodynamic stability of Li-B-C compounds from first principles