Essential Properties of Fluorinated Graphene and Graphene Nanoribbons

Fluorinated graphene nanoribbons from unzipped single-walled carbon nanotubes for ultrahigh energy density lithium-fluorinated carbon batteries

Science China Materials ◽

10.1007/s40843-020-1551-x ◽

2021 ◽

Author(s):

Cong Peng ◽

Lingchen Kong ◽

Yu Li ◽

Haoyu Fu ◽

Lidong Sun ◽

...

Keyword(s):

Carbon Nanotubes ◽

Energy Density ◽

Graphene Nanoribbons ◽

Single Walled Carbon Nanotubes ◽

Ultrahigh Energy ◽

Single Walled Carbon ◽

Fluorinated Graphene ◽

Fluorinated Carbon ◽

Walled Carbon Nanotubes

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Structure-and Adatom-Enriched Essential Properties of Graphene Nanoribbons

10.1201/9780429400650 ◽

2018 ◽

Cited By ~ 2

Author(s):

Shih-Yang Lin ◽

Ngoc Thanh Thuy Tran ◽

Sheng-Lin Chang ◽

Wu-Pei Su ◽

Ming-Fa Lin

Keyword(s):

Graphene Nanoribbons ◽

Essential Properties

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Electron spin inversion in fluorinated graphene nanoribbons

Physical Review B ◽

10.1103/physrevb.96.245307 ◽

2017 ◽

Vol 96 (24) ◽

Cited By ~ 2

Author(s):

Bartłomiej Rzeszotarski ◽

Alina Mreńca-Kolasińska ◽

Bartłomiej Szafran

Keyword(s):

Electron Spin ◽

Graphene Nanoribbons ◽

Fluorinated Graphene ◽

Spin Inversion

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Feature-Rich Geometric and Electronic Properties of Carbon Nanoscrolls

Nanomaterials ◽

10.3390/nano11061372 ◽

2021 ◽

Vol 11 (6) ◽

pp. 1372

Author(s):

Shih-Yang Lin ◽

Sheng-Lin Chang ◽

Cheng-Ru Chiang ◽

Wei-Bang Li ◽

Hsin-Yi Liu ◽

...

Keyword(s):

First Principles ◽

Graphene Nanoribbons ◽

Finite Size ◽

Ribbon Width ◽

Energy Gaps ◽

Atomic Interactions ◽

Essential Properties ◽

Carbon Nanoscrolls ◽

Spin Degeneracy ◽

Geometric And Electronic Properties

How to form carbon nanoscrolls with non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable for studying the combined effects due to the finite-size confinement, the edge-dependent interactions, the interlayer atomic interactions, the mechanical strains, and the magnetic configurations. The complex mechanisms can induce unusual essential properties, e.g., the optimal structures, magnetism, band gaps and energy dispersions. To reach a stable spiral profile, the requirements on the critical nanoribbon width and overlapping length will be thoroughly explored by evaluating the width-dependent scrolling energies. A comparison of formation energy between armchair and zigzag nanoscrolls is useful in understanding the experimental characterizations. The spin-up and spin-down distributions near the zigzag edges are examined for their magnetic environments. This accounts for the conservation or destruction of spin degeneracy. The various curved surfaces on a relaxed nanoscroll will create complicated multi-orbital hybridizations so that the low-lying energy dispersions and energy gaps are expected to be very sensitive to ribbon width, especially for those of armchair systems. Finally, the planar, curved, folded, and scrolled graphene nanoribbons are compared with one another to illustrate the geometry-induced diversity.

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Edge Effect in Electronic and Transport Properties of 1D Fluorinated Graphene Materials

Nanomaterials ◽

10.3390/nano12010125 ◽

2021 ◽

Vol 12 (1) ◽

pp. 125

Author(s):

Jingjing Shao ◽

Beate Paulus

Keyword(s):

Green’S Function ◽

Transport Properties ◽

Edge Effect ◽

Green's Function ◽

Density Functional ◽

Graphene Nanoribbons ◽

Atomic Orbital ◽

Migration Pathway ◽

Fluorinated Graphene ◽

Dependent Transport

A systematic examination of the electronic and transport properties of 1D fluorine-saturated zigzag graphene nanoribbons (ZGNRs) is presented in this article. One publication (Withers et al., Nano Lett., 2011, 11, 3912–3916.) reported a controlled synthesis of fluorinated graphene via an electron beam, where the correlation between the conductivity of the resulting materials and the width of the fluorinated area is revealed. In order to understand the detailed transport mechanism, edge-fluorinated ZGNRs with different widths and fluorination degrees are investigated. Periodic density functional theory (DFT) is employed to determine their thermodynamic stabilities and electronic structures. The associated transport models of the selected structures are subsequently constructed. The combination of a non-equilibrium Green’s function (NEGF) and a standard Landauer equation is applied to investigate the global transport properties, such as the total current-bias voltage dependence. By projecting the corresponding lesser Green’s function on the atomic orbital basis and their spatial derivatives, the local current density maps of the selected systems are calculated. Our results suggest that specific fluorination patterns and fluorination degrees have significant impacts on conductivity. The conjugated π system is the dominate electron flux migration pathway, and the edge effect of the ZGNRs can be well observed in the local transport properties. In addition, with an asymmetric fluorination pattern, one can trigger spin-dependent transport properties, which shows its great potential for spintronics applications.

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