Hsien-Ching Chung

Exploration of edge-dependent optical selection rules for graphene nanoribbons

Optical selection rules for one-dimensional graphene nanoribbons are explored based on the tight-binding model. A theoretical explanation, through analyzing the velocity matrix elements and the features of the wavefunctions, can account for the selection rules, which depend on the edge structure of the nanoribbon, i.e., armchair or zigzag edges. The selection rule of armchair nanoribbons is ΔJ = Jc - Jv = 0, and the optical transitions occur from the conduction to the valence subbands of the same index. Such a selection rule originates in the relationships between two sublattices and between the conduction and valence subbands. On the other hand, zigzag nanoribbons exhibit the selection rule |ΔJ| = odd, which results from the alternatively changing symmetry property as the subband index increases. Furthermore, an efficient theoretical prediction on transition energies is obtained by the application of selection rules, and the energies of the band-edge states become experimentally attainable via optical measurements.Optical selection rules for one-dimensional graphene nanoribbons are analytically studied and clarified based on the tight-binding model. A theoretical explanation, through analyzing the velocity matrix elements and the features of wavefunctions, can account for the selection rules, which depend on the edge structure of nanoribbon, namely armchair or zigzag edges. The selection rule of armchair nanoribbons is ∆J = J − J = 0, and the optical transitions occur from the conduction to valence subbands of the same index. Such a selection rule originates in the relationships between two sublattices and between conduction and valence subbands. On the other hand, zigzag nanoribbons exhibit the selection rule |∆J | = odd, which results from the alternatively changing symmetry property as the subband index increases. An efficiently theoretical prediction on transition energies is obtained with the application of selection rules. Furthermore, the energies of band edge states become experimentally attainable via optical measurements.

Optical excitations in carbon nanoscrolls

The optical properties of carbon nanoscrolls in the presence of uniform electric fields are investigated by using gradient approximation. Absorption spectra exhibit rich prominent peaks structures, which is caused by one-dimensional sub-bands. The numbers, spectral intensities, and energies of the absorption peaks are strongly dependent on the geometry and the electric field strength. There exists an optical selection rule originating from the two equivalent sublattices in graphene. The two-fold degeneracy of the absorption peaks can be lifted by the inter-wall interactions or the electric field. The variations of the absorption peak energies with the geometry and field strength are also explored. These theoretical predictions can be validated by optical absorption measurements.

Effects of Transverse Electric Fields on Quasi-Landau Levels in Zigzag Graphene Nanoribbons

The magnetoelectronic properties of one-dimensional zigzag graphene nanoribbons are investigated using the Peierls tight-binding model with uniform magnetic and electric fields. They are mainly determined by external fields and quantum confinement effects. Magnetic fields lead to quasi-Landau levels (QLLs), enhance partial flat bands, and result in Landau wave functions. Electric fields significantly distort dispersionless QLLs, change the band symmetry, induce more band-edge states, split partial flat bands, and drastically alter the distribution of wave functions. The density of states directly reflects the main features of energy bands, such as the numbers, frequencies, heights, and divergence forms of prominent peaks, which can be confirmed experimentally. Magneto-optical absorption spectra are predicted to be markedly changed under the influence of external electric fields.

Effects of transverse electric fields on Landau subbands in bilayer zigzag graphene nanoribbons

The magneto-electronic properties of quasi-one-dimensional zigzag graphene nanoribbons are investigated by using the Peierls tight-binding model. Quasi-Landau levels (QLLs), dispersionless Landau subbands within a certain region of -space, are resulted from the competition between magnetic and quantum confinement effects. In bilayer system, the interlayer interactions lead to two groups of QLLs, one occurring at the Fermi level and the other one occurring at higher energies. Transverse electric fields are able to distort energy spectrum, tilt two groups of QLLs, and cause semiconductor-metal transition. From the perspective of wave functions, the distribution of electrons is explored, and the evolution of Landau states under the influence of electric fields is clearly discussed. More interestingly, the band mixing phenomena exhibited in the energy spectrum are related to the state mixing, which can be seen by the wave functions. The density of states, which could be verified through surface inspections and optical experiments, such as scanning tunneling spectroscopy and absorption spectroscopy, is provided at last.

Quantum transport model for zigzag molybdenum disulfide nanoribbon structures : A full quantum framework

Mainly based on non-equilibrium Green’s function technique in combination with the three-band model, a full atomistic-scale and full quantum method for solving quantum transport problems of a zigzag-edge molybdenum disulfide nanoribbon (zMoSNR) structure is proposed here. For transport calculations, the relational expressions of a zMoSNR crystalline solid and its whole device structure are derived in detail and in its integrity. By adopting the complex-band structure method, the boundary treatment of this open boundary system within the non-equilibrium Green’s function framework is so straightforward and quite sophisticated. The transmission function, conductance, and density of states of zMoSNR devices are calculated using the proposed method. The important findings in zMoSNR devices such as conductance quantization, van Hove singularities in the density of states, and contact interaction on channel are presented and explored in detail.

Destruction of Landau levels in asymmetric bilayer nanographene ribbons

Magneto-electronic properties of asymmetric bilayer nanographene ribbons are enriched by geometric structures, interlayer atomic interactions, magnetic quantization and finite-size confinement. There are drastic changes on the band symmetry, the degeneracy of the partial flat bands, the number of band-edge states, the energy dispersion, the carrier density, and the spatial symmetry of the wave function. Quasi-Landau levels might be converted into oscillating bands where extra band-edge states are created. When the upper ribbon is located at the ribbon centre, the Landau wave functions are completely destroyed. Meanwhile, a charge transfer between different layers or different sublattices in the same layer occurs. Furthermore, the density of states, reflecting the band structure, is also severely altered in terms of the number, structure, energy, and height of the prominent peaks.

Atomistic full-quantum transport model for zigzag graphene nanoribbon-based structures: Complex energy-band method

Using a non-equilibrium Green’s function framework in combination with the complex energy-band method, an atomistic full-quantum model for solving quantum transport problems for a zigzag-edge graphene nanoribbon (zGNR) structure is proposed. For transport calculations, the mathematical expressions from the theory for zGNR-based device structures are derived in detail. The transport properties of zGNR-based devices are calculated and studied in detail using the proposed method.

Magnetoelectronic and optical properties of nonuniform graphene nanoribbons

Abstract The electronic and optical properties of nonuniform bilayer graphene nanoribbons are worth investigating as they exhibit rich magnetic quantization. Based on our numerical results, their electronic and optical properties strongly depend on the competition between magnetic quantization, lateral confinement, and stacking configuration. The results of our calculations lead to four categories of magneto-electronic energy spectra, namely monolayer-like, bilayer-like, coexistent, and irregular quasi-Landau-level like. Various types of spectra described in this paper are mainly characterized by unusual spatial distributions of wave functions in the system under study. In our paper, we demonstrate that these unusual quantized modes lead to the appearance of such diverse magneto-optical spectra. Moreover, the investigation of the density of states in our model leads to the appearance of many prominent symmetric and weakly asymmetric peaks. The almost well-behaved quasi-Landau levels exhibit high-intensity peaks with specific selection rules, and the distorted energy subbands present numerous low-intensity peaks without any selection rules.

Electronic and optical properties in graphane

We develop the tight-binding model to study electronic and optical properties of graphane. The strong chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations. The absorption spectrum hardly depends on the direction of electric polarization. It exhibits a lot of shoulder structures and absorption peaks, which arise from the extreme points and the saddle points of the parabolic bands, respectively. The threshold optical excitations, only associated with the and orbitals of the carbon atoms, are revealed in a shoulder structure at 3.5 eV. The first symmetric absorption peak, appearing at 11 eV, corresponds to energy bands due to the considerable hybridization of carbon orbitals and H 1s orbitals. Also, some absorption peaks at higher frequencies indicate the bonding of and orbitals. These results are in sharp contrast to those of the graphene systems.