Geometric and Electronic Properties of Graphene-Related Systems

Tran, Ngoc Thanh Thuy; Lin, Shih-Yang; Lin, Chiun-Yan; Lin, Ming–Fa

doi:10.1201/b22450

Cited by 6 publications

(1 citation statement)

References 343 publications

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“…The previous numerical studies based on VASP simulations are sufficient in developing the theoretical framework for understanding the diversified material/physical/chemical phenomena. This framework has been successfully used to conduct systematic investigations of one-dimensional (1D) graphene nanoribbons (Lin et al, 2015b), two-dimensional (2D) graphene/silicene with chemical modifications (Lin et al, 2015a;Tran et al, 2018) and the three-dimensional (3D) ternary Li 4 Ti 5 O 12 compound (Nguyen et al, 2020). Through the delicate analysis, the diversified phenomena of the geometric, electronic and magnetic properties due to different dimensionalities, planar or buckled honeycomb lattices, layer numbers, stacking configurations, adatom chemisorptions, guest-atom substitutions and bulk properties of 3D materials can be fully understood.…”

Section: Introductionmentioning

confidence: 99%

Geometric and Electronic Properties of Li2GeO3

et al. 2020

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The 3D ternary Li 2 GeO 3 compound, which could serve as the electrolyte material in Li +-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The essential properties are fully explored through the first-principles method. In the delicate calculations and analyses, the main features of atom-dominated electronic energy spectrum, space-charge distribution, and atom-/orbital-projected density of states are sufficient to identify the critical multi-orbital hybridizations of the chemical bonds: 2s-(2p x , 2p y , 2p z) and (4s, 4p x , 4p y , 4p z)-(2s, 2p x , 2p y , 2p z), respectively, for Li-O and Ge-O. This system possesses a large indirect gap of Eg = 3.77 eV. There exist a lot of significant covalent bonds, with an obvious non-uniformity and anisotropy. In addition, spin-dependent magnetic configurations are completely absent. The theoretical framework could be developed to investigate the important features of anode and cathode materials related to lithium oxide compounds.

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Section: Introductionmentioning

confidence: 99%

Geometric and Electronic Properties of Li2GeO3

et al. 2020

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Exploring the electronic properties of N-doped graphene on graphitic and pyridinic models and its interaction with K

Hidayat

Rahmawati²,

Nugrahaningtyas³

et al. 2022

Aust. J. Chem.

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The electrical properties of graphene doped with graphite and N-pyridine and their interaction with K+ ions have been studied using the density-functional based tight-binding (DFTB) method. Pure graphene and graphene with a single vacancy are used as comparisons. A 4 × 4 × 1 unit cell was used as the base, while an enlarged supercell consisting of primitive unit cells repeated to 40 × 40 × 1 was used for sampling. The structure and the Fermi Level of the optimized graphene agreed with the experimental data. The presence of N as a dopant in a graphitic configuration shifted the Fermi level to higher levels, while N in a pyridinic configuration shifted it to lower. Both showed an increase in the intensity of electronic activity. The presence of the dopant N resulted in the widening of the bandgap in graphene. The electrical characteristics of the examined graphenes influence the strength of the interaction with K+ ions.

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Geometry-diversified Coulomb excitations in trilayer AAB stacking graphene

Lin

Huang

et al. 2018

Phys. Rev. B

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The lower-symmetry trilayer AAB-stacked graphene exhibits rich electronic properties and thus diverse Coulomb excitations. Three pairs of unusual valence and conduction bands create nine available interband excitations for the undoped case, in which the imaginary (real) part of the polarizability shows 1D square root asymmetric peaks and 2D shoulder structures (pairs of antisymmetric peaks and logarithm type symmetric peaks). Moreover, the low frequency acoustic plasmon, being revealed as a prominent peak in the energy loss spectrum, can survive in a narrow gap system with the large-density-of-states from the valence band. This type of plasmon mode is similar to that in a narrow gap carbon nanotube. However, the decisive mechanism governing this plasmon is the intraband conduction state excitations. Its frequency, intensity and critical momentum exhibit a non-monotonic dependence on the Fermi energy. The well-defined electron-hole excitation boundaries and the higher frequency optical plasmons are transformed by varying the Fermi energy. There remain substantial differences between the electronic properties of trilayer AAB, ABC, AAA and ABA graphene stackings.

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Geometric and Electronic Properties of Graphene-Related Systems

Cited by 6 publications

References 343 publications

Geometric and Electronic Properties of Li2GeO3

Geometric and Electronic Properties of Li2GeO3

Exploring the electronic properties of N-doped graphene on graphitic and pyridinic models and its interaction with K

Geometry-diversified Coulomb excitations in trilayer AAB stacking graphene

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