Application of silicene, germanene and stanene for Na or Li ion storage

A theoretical investigation

Bohayra Mortazavi, Arezoo Dianat, Gianaurelio Cuniberti, Timon Rabczuk

Research output: Contribution to journalArticle

73 Citations (Scopus)

Abstract

Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions on these films. We first identified the most stable binding sites and their corresponding binding energies for a single Na or Li adatom on the considered membranes. Then we gradually increased the ions concentration until the full saturation of the surfaces is achieved. Our Bader charge analysis confirmed complete charge transfer between Li or Na ions with the studied 2D sheets. We then utilized nudged elastic band method to analyze and compare the energy barriers for Li or Na ions diffusions along the surface and through the films thicknesses. Our investigation findings can be useful for the potential application of silicene, germanene and stanene for Na or Li ion batteries.

Original languageEnglish
Pages (from-to)865-870
Number of pages6
JournalElectrochimica Acta
Volume213
DOIs
Publication statusPublished - 2016 Sep 20
Externally publishedYes

Fingerprint

Ions
Adatoms
Graphite
Energy barriers
Binding sites
Binding energy
Graphene
Density functional theory
Film thickness
Charge transfer
Binding Sites
Membranes
Lithium-ion batteries

Keywords

  • first-principles
  • germanene
  • Li ions
  • Silicene
  • stanene

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Electrochemistry

Cite this

Application of silicene, germanene and stanene for Na or Li ion storage : A theoretical investigation. / Mortazavi, Bohayra; Dianat, Arezoo; Cuniberti, Gianaurelio; Rabczuk, Timon.

In: Electrochimica Acta, Vol. 213, 20.09.2016, p. 865-870.

Research output: Contribution to journalArticle

Mortazavi, Bohayra ; Dianat, Arezoo ; Cuniberti, Gianaurelio ; Rabczuk, Timon. / Application of silicene, germanene and stanene for Na or Li ion storage : A theoretical investigation. In: Electrochimica Acta. 2016 ; Vol. 213. pp. 865-870.
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