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

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.

Study of BC$_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms

“…In presence of both the B and the N dopant atoms of our systems, the generated free electron density depends on the interaction between the B and the N atoms. It seems that a dipole-dipole interaction between the B and the N atoms is generated leading to a balance of the free electron density in the system [16]. The charge is transferred between the B and the N atoms instead of supplying/receiving charge to/from the BLG.…”

“…There was demonstrated that in the presence of a repulsive interaction between the B and N atoms, the AAstacking is converted to a AB-stacking with a more sta-ble structure. It enhances mechanical properties, such as leading to a higher Young modulus, the ultimate strength and stress, fracture strength comparing to the AA-stacked BN-codoped BLG [16]. In the current work, we consider a BN-codoped BLG forming BC 14 N, where the BN pair is doped either in one layer or in both layers.…”