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Register a new userElectronic and optical properties of graphite-related systems
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A systematic review is made for the AA-, AB- and ABC-stacked graphites. The generalized tight-binding model, accompanied with the effective-mass approximation and the Kubo formula, is developed to investigate electronic and optical properties in the presence/absence of a uniform magnetic field. The unusual electronic properties cover the stacking-dependent Dirac-cone structures, the significant energy widths along the stacking direction, the Landau subbands (LSs) crossing the Fermi level, the $B_0$-dependent LS energy spectra with crossings and anti-crossings, and the monolayer- or bilayer-like Landau wavefunctions. There exist the configuration-created special structures in density of states and optical spectra. Three kinds of graphites quite differ from one another in the available inter-LS excitation channels, including the number, frequency, intensity and structures of absorption peaks. The dimensional crossover presents the main similarities and differences between graphites and graphenes; furthermore, the quantum confinement enriches the magnetic quantization phenomena in carbon nanotubes and graphene nanoribbons. The cooperative/competitive relations among the interlayer atomic interactions, dimensions and magnetic quantization are responsible for the diversified essential properties. Part of theoretical predictions are consistent with the experimental measurements.
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Optical and electronic properties of two dimensional few layers graphitic silicon carbide (GSiC), in particular monolayer and bilayer, are investigated by density functional theory and found different from that of graphene and silicene. Monolayer GSiC has direct bandgap while few layers exhibit indirect bandgap. The bandgap of monolayer GSiC can be tuned by an in-plane strain. Properties of bilayer GSiC are extremely sensitive to the interlayer distance. These predictions promise that monolayer GSiC could be a remarkable candidate for novel type of light-emitting diodes utilizing its unique optical properties distinct from graphene, silicene and few layers GSiC.
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with different sizes and topologies. A discrete position approximation is used to describe the electronic states taking into account the effect of the overlap integral to first order. For small finite systems, both total and local densities of states depend sensitively on the number of atoms and characteristic geometry of the structures. Results for the local densities of charge reveal a finite charge distribution around some atoms at the apices and borders of the cone structures. For structures with more than 5000 atoms, the contribution to the total density of states near the Fermi level essentially comes from states localized at the edges. For other energies the average density of states exhibits similar features to the case of a graphene lattice. Results for the absorption spectra of nanocones show a peculiar dependence on the photon polarization in the infrared range for all investigated structures.
The electronic and optical response of Bernal stacked bilayer graphene with geometry modulation and gate voltage are studied. The broken symmetry in sublattices, one dimensional periodicity perpendicular to the domain wall and out-of-plane axis introduces substantial changes of wavefunctions, such as gapless topological protected states, standing waves with bonding and anti-bonding characteristics, rich structures in density of states and optical spectra. The wavefunctions present well-behaved standing waves in pure system and complicated node structures in geometry-modulated system. The optical absorption spectra show forbidden optical excitation channels, prominent asymmetric absorption peaks, and dramatic variations in absorption structures. These results provide that the geometry-modulated structure with tunable gate voltage could be used for electronic and optical manipulation in future graphene-based devices.
A theory of the electronic structure and excitonic absorption spectra of PbS and PbSe nanowires and nanorods in the framework of a four-band effective mass model is presented. Calculations conducted for PbSe show that dielectric contrast dramatically strengthens the exciton binding in narrow nanowires and nanorods. However, the self-interaction energies of the electron and hole nearly cancel the Coulomb binding, and as a result the optical absorption spectra are practically unaffected by the strong dielectric contrast between PbSe and the surrounding medium. Measurements of the size-dependent absorption spectra of colloidal PbSe nanorods are also presented. Using room-temperature energy-band parameters extracted from the optical spectra of spherical PbSe nanocrystals, the theory provides good quantitative agreement with the measured spectra.
We study the anomalous Hall effect, magneto-optical properties, and nonlinear optical properties of twisted bilayer graphene (TBG) aligned with hexagonal boron nitride (hBN) substrate as well as twisted double bilayer graphene systems. We show that non-vanishing valley polarizations in twisted graphene systems would give rise to anomalous Hall effect which can be tuned by in-plane magnetic fields. The valley polarized states are also associated with giant Faraday/Kerr rotations in the terahertz frequency regime. Moreover, both hBN-aligned TBG and TDBG exhibit colossal nonlinear optical responses by virtue of the inversion-symmetry breaking, the small bandwidth, and the small excitation gaps of the systems. Our calculations indicate that in both systems the nonlinear optical conductivities of the shift currents are on the order of $10^3,mu$A/V$^2$; and the second harmonic generation (SHG) susceptibilities are on the order of $10^6,$pm/V in the terahertz frequency regime. Moreover, in TDBG with $ABtextrm{-}BA$ stacking, we find that a finite orbital magnetization would generate a new component $sigma^{x}_{xx} $ of the nonlinear photoconductivity tensor; while in $AB$-$AB$ stacked TDBG with vertical electric fields, the valley polarization and orbital magnetization would make significant contributions to the $sigma^{y}_{xx}$ component of the photoconductivity tensor. These nonlinear photo-conductivities are proportional to the orbital magnetizations of the systems, thus they are expected to exhibit hysteresis behavior in response to out-of-plane magnetic fields.
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