First principles study on the structural, electronic, and transport properties of the Armchair Graphane, fluorographene, fluorographane/graphene heterostructure nanoribbons terminated by H and F atoms

Ri, Nam-Chol; Wi, Ju-Hyok; Kim, Nam-Hyok; Ri, Su-Il

doi:10.1016/j.physe.2018.12.019

Cited by 15 publications

(6 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Graphene nanoribbons are one-dimensional materials obtained from graphene, which are classi ed into zigzag edge graphene and armchair edge graphene nanoribbons based on the characteristics of their edges [4][5][6][7][8] . Their unique electronic and ballistic properties, such as high electron mobility and zero effective mass, have made them ideal materials to be applied in a wide range of elds in materials science and physics, particularly in nanoelectronic devices [9][10] . However, the graphene is a gapless semiconductor, which limits the practical applications of graphene-based transistor electronics [10] .…”

Section: Introductionmentioning

confidence: 99%

Modulation on electronic doping of graphene nanoribbons using alkali and oxygen atoms adsorption

Wang,

Zhou

et al. 2024

Opt Quant Electron

View full text Add to dashboard Cite

Adopting the rst-principles calculation method based on density functional theory, we investigate the electronic and optical properties of alkali atoms (Li, Na and K) and oxygen (O) atoms adsorption of doped graphene nanoribbons. We further inspected the differential charge density, energy band structure, partial state density, electron energy loss spectrum, as well as the valence electron state of impurity atoms. The results revealed the signi cant effect of Li, Na and K atoms on the graphene nanoribbons, presenting n-type direct band gap degenerate semiconductors with the band gap values of 0.438eV, 0.529eV and 0.494eV, respectively. An increase in the adsorption of O in turn changed the materials into p-type direct band gap degenerate semiconductors with the band gap values of 0.573eV, 1.011eV and 0.967eV, respectively. Partial charge density demonstrated a charge migration between the atoms, resulting in a certain change in the electronic properties of the materials. Additionally, the hybridization and local effects of the adsorbed atoms and C atoms resulted in the promotion of the electronic properties near the Fermi level to be signi cantly modulated.

show abstract

Section: Introductionmentioning

confidence: 99%

Modulation on electronic doping of graphene nanoribbons using alkali and oxygen atoms adsorption

Wang,

Zhou

et al. 2024

Opt Quant Electron

View full text Add to dashboard Cite

show abstract

“…Despite these advantages, the lack of bandgap in graphene limits its use in electronic devices. Graphene nanoflakes and graphene nanoribbons are H 2 -passivated, graphene-based, materials of finite width [22]. Over recent decades, many transition materials have been explored to enhance sensing capabilities, adsorbance, and storage properties.…”

Section: Introductionmentioning

confidence: 99%

Palladium-Functionalized Graphene for Hydrogen Sensing Performance: Theoretical Studies

et al. 2021

View full text Add to dashboard Cite

The adsorption characteristics of H2 molecules on the surface of Pd-doped and Pd-decorated graphene (G) have been investigated using density functional theory (DFT) calculations to explore the sensing capabilities of Pd-doped/decorated graphene. In this analysis, electrostatic potential, atomic charge distribution, 2D and 3D electron density contouring, and electron localization function projection, were investigated. Studies have demonstrated the sensing potential of both Pd-doped and Pd-decorated graphene to H2 molecules and have found that the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), i.e., the HOMO-LUMO gap (HLG), decreases to 0.488 eV and 0.477eV for Pd-doped and Pd-decorated graphene, respectively. When H2 is adsorbed on these structures, electrical conductivity increases for both conditions. Furthermore, chemical activity and electrical conductivity are higher for Pd-decorated G than Pd-doped G, whereas the charge transfer of Pd-doped graphene is far better than that of Pd-decorated graphene. Also, studies have shown that the adsorption energy of Pd-doped graphene (−4.3 eV) is lower than that of Pd-decorated graphene (−0.44 eV); a finding attributable to the fact that the recovery time for Pd-decorated graphene is lower compared to Pd-doped graphene. Therefore, the present analysis confirms that Pd-decorated graphene has a better H2 gas sensing platform than Pd-doped graphene and, as such, may assist the development of nanosensors in the future.

show abstract

“…[16][17][18] The difference in the electronegativity between H and F atoms causes an out-of-plane dipole moment that makes the electronic structure more complex and controllable, which has triggered extensive research enthusiasm. [19][20][21][22] Although several experimental and theoretical studies have focused on the synthesis and properties of uorographane, 21,23,24 the C 2 HF nanoribbons have been hardly investigated. 19 Aer the formation of one-dimensional (1D) nanoribbons, the electronic and transport properties have been tuned by altering the width, doping hetero atoms, applying external eld or strain, edge modication, chemical adsorption, etc.…”

Section: Introductionmentioning

confidence: 99%

“…[19][20][21][22] Although several experimental and theoretical studies have focused on the synthesis and properties of uorographane, 21,23,24 the C 2 HF nanoribbons have been hardly investigated. 19 Aer the formation of one-dimensional (1D) nanoribbons, the electronic and transport properties have been tuned by altering the width, doping hetero atoms, applying external eld or strain, edge modication, chemical adsorption, etc. [25][26][27] Among them, edge modication is one of the most popular methods.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Spin filtering controller induced by phase transitions in fluorographane

et al. 2021

View full text Add to dashboard Cite

show abstract

First principles study on the structural, electronic, and transport properties of the Armchair Graphane, fluorographene, fluorographane/graphene heterostructure nanoribbons terminated by H and F atoms

Cited by 15 publications

References 30 publications

Modulation on electronic doping of graphene nanoribbons using alkali and oxygen atoms adsorption

Modulation on electronic doping of graphene nanoribbons using alkali and oxygen atoms adsorption

Palladium-Functionalized Graphene for Hydrogen Sensing Performance: Theoretical Studies

Spin filtering controller induced by phase transitions in fluorographane

Contact Info

Product

Resources

About