Correlated Electronic Properties of Some Graphene Nanoribbons: A DMRG Study
arXiv:1601.02398 · doi:10.1103/PhysRevB.94.035139
Abstract
The significant electron-electron interactions that characterize the π-electrons of graphene nanoribbons (GNRs) necessitate going beyond one-electron tight-binding description. Existing theories of electron-electron interactions in GNRs take into account one electron-one hole interactions accurately but miss higher order effects. We report highly accurate density matrix renormalization group (DMRG) calculations of the ground state electronic structure, the relative energies of the lowest one-photon versus two-photon excitations and the charge gaps in three narrow graphene nanoribbons (GNRs) within the correlated Pariser-Parr-Pople model for π-conjugated systems. We have employed the symmetrized DMRG method to investigate the zigzag nanoribbon 3-ZGNR and two armchair nanoribbons 6-AGNR and 5-AGNR, respectively. We predict bulk magnetization of the ground state of 3-ZGNR, and a large spin gap in 6-AGNR in their respective thermodynamic limits. Nonzero charge gaps and semiconducting behavior, with moderate to large exciting binding energies are found for all three nanoribbons, in contradiction to the prediction of tight-binding theory. The lowest two-photon gap in 3-ZGNR vanishes in the thermodynamic limit, while this gap is smaller than the one-photon gap in 5-AGNR. However, in 6-AGNR the one-photon gap is smaller than the two-photon gap and it is predicted to be fluorescent.
arXiv comment12 pages, 10 figures, 5 tables
References in corpus (33)
- The electronic properties of graphene
- Energy Band Gap Engineering of Graphene Nanoribbons
- Energy Gaps in Graphene Nanoribbons
- Half-Metallic Graphene Nanoribbons
- Electronic transport in two dimensional graphene
- The density-matrix renormalization group
- Graphene Nano-Ribbon Electronics
- Electronic States of Graphene Nanoribbons
- Electronic and Magnetic Properties of Nanographite Ribbons
- Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
- Tailoring the atomic structure of graphene nanoribbons by STM lithography
- Room temperature magnetic order on zigzag edges of narrow graphene nanoribbons
- Peculiar Width Dependence of the Electronic Property of Carbon Nanoribbons
- Crystallographic Etching of Few-Layer Graphene
- Spin Filtered Edge States and Quantum Hall Effect in Graphene
- New Trends in Density Matrix Renormalization
- Electron-electron interaction effects on optical excitations in semiconducting single-walled carbon nanotubes
- Carrier Density and Magnetism in Graphene Zigzag Nanoribbons
- Edge and Surface States in the Quantum Hall Effect in Graphene
- Correlation Effects in Carbon Nanotubes
- Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes
- Low Energy Properties of the (n,n) Carbon Nanotubes
- Gauge field for edge state in graphene
- Optical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first principles approach
- Electron-Electron Interactions on the Edge States of Graphene: A Many Body Configuration Interaction Study
- Ground-state properties of nanographite systems with zigzag-shaped edges
- Structural and Electronic Instabilities in Polyacenes: Density Matrix Renormalization Group Study of a Long--Range Interacting Model
- Quantum Monte Carlo studies of edge magnetism in chiral graphene nanoribbons
- Quantitative calculations of the excitonic energy spectra of semiconducting single-walled carbon nanotubes within a -electron model
- The low-lying excitations of polydiacetylene
- Subgap Two-Photon States in Polycyclic Aromatic Hydrocarbons: Evidence for Strong Electron Correlations
- pi-Electron theory of transverse optical excitons in semiconducting single-walled carbon nanotubes
- Exact Entanglement Studies of Strongly Correlated Systems: Role of Long-Range Interactions and Symmetries of the System
Cited by in corpus (7)
- Entanglement, excitations and correlation effects in narrow zigzag graphene nanoribbons
- Topological edge states of a graphene zigzag nanoribbon with spontaneous edge magnetism
- Optical Probes of the Quantum-Entangled Triplet-Triplet State in a Heteroacene Dimer
- Wavefunction-Based Analysis of Dynamics Versus Yield of Free Triplets in Intramolecular Singlet Fission
- Bistability of zigzag edge magnetism in graphene nanoribbons induced by electric field
- Zigzag nanoribbon of gated bilayer hexagonal crystals with spontaneous edge magnetism
- Ultra-Fast All-Electrical Universal Nano-Qubits