Na Adsorption on Para Boron-Doped AGNR for Sodium-Ion Batteries (SIBs): A First Principles Analysis

Kumar, Madhu Raj; Singh, Sangeeta

doi:10.1007/s11664-022-09475-0

Cited by 11 publications

(1 citation statement)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Numerous methods have been used to open the band gap of graphene, including the use of quantum con nement effect and edge effect through fabricating special graphene nanostructures [13] . Several previous studies reported that the types and positions of doping atoms differently in uence the electron transport, and further tune the energy band structure and thus the prospect and application value of the materials [14][15][16][17][18] . The electronic properties of zigzag blue phosphorene nanoribbons and graphene nanoribbons were tuned via doping alkali atoms and alkaline clusters [19] .…”

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