Role of interlayer spacing on electronic, thermal and optical properties of BN-codoped bilayer graphene:\break Influence of the interlayer and the induced dipole-dipole interactions

TL;DR

This study investigates how interlayer spacing affects the electronic, thermal, and optical properties of BN-codoped bilayer graphene, revealing controllable bandgap opening, stacking order conversion, and optical response tuning.

Contribution

It demonstrates the role of interlayer distance and dopant interactions in modulating bilayer graphene's properties, highlighting the impact of dipole interactions and stacking order changes.

Findings

Interlayer distance controls stacking order and bandgap opening.

Short distances induce strong dipoles and symmetry breaking.

Optical peak position inversely related to interlayer spacing.

Abstract

We demonstrate that the electronic, thermal, and optical properties of a graphene bilayer with boron and nitrogen dopant atoms can be controlled by the interlayer distance between the layers in which the interaction energy and the van der Waals interaction between the dopant atoms play an essential role. We find a conversion of an AA- to an AB-stacked bilayer graphene caused by the repulsive interaction between dopant atoms. At a short interlayer distance, a strong repulsive interaction inducing a strong electric dipole moment of the dopant atoms is found. This gives rise to a breaking of the high symmetry, opening up a bandgap. Consequently, a considerable change in thermoelectric properties such as the Seebeck coefficient and the figure of merit are seen. The repulsive interaction is reduced by increasing the interlayer distance, and at a large interlayer distance the conversion process of the stacking order vanishes. A small bandgap is found leading to a low Seebeck coefficient and a figure of merit. For both short and large interlayer distances, a prominent peak in the optical response is found in the visible range and the peak position is inversely proportional to the interlayer distance.