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.

arXiv commentRevTeX, 7 pages with 7 included figures

References in corpus (21)

• Graphene Photonics and Optoelectronics
• BoltzTraP. A code for calculating band-structure dependent quantities
• Biased bilayer graphene: semiconductor with a gap tunable by electric field effect
• Hot Carrier-Assisted Intrinsic Photoresponse in Graphene
• van der Waals forces in density functional theory: The vdW-DF method
• Observation of an Electric-Field Induced Band Gap in Bilayer Graphene by Infrared Spectroscopy
• Observation of an electrically tunable band gap in trilayer graphene
• Effects of Layer Stacking on the Combination Raman modes in Graphene
• Electronic Thermal Conductivity Measurements in Intrinsic Graphene
• First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene
• Modeling electronic, mechanical, optical and thermal properties of graphene-like BC${}_6$N materials: Role of prominent BN-bonds
• Effects of bonded and non-bonded B/N codoping of graphene on its stability,\break interaction energy, electronic structure, and power factor
• Silicon on a graphene nanosheet with triangle- and dot-shape: Electronic structure, specific heat, and thermal conductivity from first-principle calculations
• Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals
• Electronic, thermal, and optical properties of graphene like SiC${}_x$ structures: Significant effects of Si atom configurations
• Properties of BSi${}_6$N monolayers derived by first-principle computation
• Cavity-photon contribution to the effective interaction of electrons in parallel quantum dots
• Interlayer interaction controlling the properties of AB- and AA-stacked bilayer graphene-like BC${}_{14}$N and Si${}_2$C${}_{14}$
• Electronic transport in BN-substituted bilayer graphene nano-junctions
• The photocurrent generated by photon replica states of an off-resonantly coupled dot-cavity system
• Oscillations in electron transport caused by multiple resonances in a quantum dot-QED system in the steady-state regime

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• High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide
• Enhanced electronic and optical responses of Nitrogen- or Boron-doped BeO monolayer: First principle computation
• Study of BC${}_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms
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• Interaction effects in a two-dimensional AlSi${}_6$P nanosheet: A first-principles study on the electronic, mechanical, thermal, and optical properties
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