Conversion of the stacking orientation of bilayer graphene due to \break the interaction of BN-dopants

Abstract

A conversion of AA-to AB-stacking bilayer graphene (BLG) due to interlayer interaction is demonstrated. Two types of interlayer interactions, an attractive and a repulsive, between the Boron and Nitrogen dopant atoms in BLG are found. In the presence of the attractive interaction, an AA-stacking of BN-codoped BLG is formed with a less stable structure leading to weak mechanical properties of the system. Low values of the Young modulus, the ultimate strength and stress, and the fracture strength are observed comparing to a pure BLG. In addition, the attractive interaction induces a small bandgap that deteriorates the thermal and optical properties of the system. In contrast, in the presence of a repulsive interaction between the B and N atoms, the AA-stacking is converted to a AB-stacking with a more stable structure. Improved mechanical properties such as higher Young modulus, the ultimate strength and stress, fracture strength are obtained comparing to the AA-stacked BN-codoped BLG. Furthermore, a larger bandgap of the AB-stacked bilayer enhances the thermal and the optical characteristics of the system.

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

“…We find that the most stable structure among the BN-codoped BLG is the BLG-1 which has a minimum configuration energy. This is expected because a perfect AB-stacked BLG is more stable than BLG structures with other stacking types [34,31]. It should be mentioned that the interaction between the B and N atoms in the presence of the vdW-DF is active up to d BN ≈ 5.0 Å which is a new finding of our study.…”

“…It is interesting to mention that the AA-stacking structure is converted to a AB-stacking one in BLG-1 (see Fig. 1(b)), which is due to the repulsive interaction between the B and N atoms as we recently reported [4,31]. The repulsive interaction between the B and N atoms in BLG-1 is 2.39 eV and the distance between the B and N atom is found to be 4.107 Å [32,33].…”

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

“…We should mention that the B and N atoms in both layers (the 3 rd and the 4 th type of configurations) are doped in the same atomic site of hexagonal structure of graphene (A-or B-site) which leads to preservation of the AA-stacking structure of BLG in our systems here. If we would assume that the boron atom is doped at an A-site of the top layer and the nitrogen atom in a B-site of the bottom layer, the AA-stacking of BLG is changed to a AB-stacking due to the repulsive interaction between the B and N atoms as was recently reported [15]. The inter layer distance, h, the distance between the B and N atoms, d, the interaction energy, ∆E, and the bandgap, ∆ g , are presented in Tab.…”

“…Furthermore, the attractive interaction between the B and the N atoms doped in BLG has been investigated and it has been shown that the attractive interaction can induce more flexible mechanical properties of the system and lead to a decreased optical response [14]. A conversion of the stacking orientation of bilayer graphene due to the interaction of the BN-dopants has been reported [15]. 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.…”

Density functional theory study of the interaction between a nitrogen-boron-doped graphene nonosheet.

“…It has also been suggested that for weak attractive interactions, although the electrons in BN-codoped graphene are delocalized along the inter-hexagonal region, the strong attractive interactions cause the electron charge distribution to become extremely localized along B-N bonds [13] . In addition, the electronic structure of both doped systems around the Fermi energy has an impact on how well they respond optically, and the low energy range of the absorption spectrum is affected [14,15] . When it comes to monolayer graphene that has been doped with B and N, from the infrared to the ultraviolet wavelength, the optical response advances and displays noticeable anisotropy for different polarizations [16,17] .…”