Effects of bonded and non-bonded B/N codoping of graphene on its stability,\break interaction energy, electronic structure, and power factor

Abstract

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms induces an attractive interaction and thus opens up the bandgap. Consequently, the power factor is enhanced. Additionally, bonded B or N atoms in doped graphene generate a repulsive interaction leading to a diminished bandgap, and thus a decreased power factor. We emphasis that enhancement of the power factor is not very sensitive to the concentration of the boron and nitrogen atoms, but it is more sensitive to the positions of the B or N atoms in ortho, meta, and para positions of the hexagonal structure of graphene. In the B and N codoped graphene, the non-bonded dopant atoms have a weak attractive interaction and interaction leading to a small bandgap, while bonded doping atoms cause a strong attractive interaction and a large bandgap. As a result, the power factor of the graphene with non-bonded doping atoms is reduced while it is enhanced for graphene with bonded doping atoms.

arXiv commentRevTeX, 10 pages with 9 included pdf figures

References in corpus (15)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• BoltzTraP. A code for calculating band-structure dependent quantities
• First-principles, atomistic thermodynamics for oxidation catalysis
• Thermal and Thermoelectric Properties of Graphene
• High Thermoelectric Power Factor in Graphene/hBN Devices
• Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC${}_3$ and BC${}_6$N semiconductors
• Comment on "Band structure engineering of graphene by strain: First-principles calculations"
• Symmetry constraints on phonon dispersion in graphene
• Thermodynamic properties of pure and doped (B, N) graphene
• Silicon on a graphene nanosheet with triangle- and dot-shape: Electronic structure, specific heat, and thermal conductivity from first-principle calculations
• Spin-dependent heat and thermoelectric currents in a Rashba ring coupled to a photon cavity
• Optical switching of electron transport in a waveguide-QED system
• Photon-induced tunability of the thermospin current in a Rashba ring
• Single-photon controlled thermospin transport in a resonant ring-cavity system

Cited by in corpus (16)

• Properties of BC${}_6$N monolayer derived by first-principle computation: Influences of interactions between dopant atoms
• Modeling electronic, mechanical, optical and thermal properties of graphene-like BC${}_6$N materials: Role of prominent BN-bonds
• Electronic and Optical properties of Metallic Nitride: A comparative study between the MN (M=Al, Ga, In, Tl) monolayers
• Electronic, thermal, and optical properties of graphene like SiC${}_x$ structures: Significant effects of Si atom configurations
• Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals
• DFT study of tunable electronic, magnetic, thermal, and optical properties of a Ga${}_2$Si${}_6$ monolayer
• 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
• Enhanced electronic and optical responses of Nitrogen- or Boron-doped BeO monolayer: First principle computation
• Properties of BSi${}_6$N monolayers derived by first-principle computation
• Interlayer interaction controlling the properties of AB- and AA-stacked bilayer graphene-like BC${}_{14}$N and Si${}_2$C${}_{14}$
• Study of BC${}_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms
• Conversion of the stacking orientation of bilayer graphene due to \break the interaction of BN-dopants
• Modulation of electronic and thermal proprieties of TaMoS${}_2$ by controlling the repulsive interaction between Ta dopant atoms
• Optical conductivity enhancement and thermal reduction of BN-codoped MgO nanosheet: Significant effects of B-N atomic interaction
• Interaction effects in a two-dimensional AlSi${}_6$P nanosheet: A first-principles study on the electronic, mechanical, thermal, and optical properties
• Properties of bilayer graphene-like Si${}_2$C${}_{14}$ semiconductor using first-principle calculations