Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
The curious case of two dimensional Si2BN: A high-capacity battery anode material
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2017 (English)In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 41, 251-260 p.Article in journal (Refereed) Published
Abstract [en]

The ubiquity of silicon in the semiconductor industry and its unique charge transport features has consistently fueled interest in this element and recent realization 2D silicene is a new feather in its cap. In what could be considered as opening up the Pandora's box with many possible virtues, buckled silicene, planar graphene and a host of other newly discovered 2D materials have redefined a whole new paradigm of research. To this end, the quest for new 2D materials and finding potential applications, particularly to the realm of energy storage, is a curiosity driven task. From first principle density functional theory studies, a newly reported graphene like 2D material Si2BN is investigated as a probable anode material for Li and Na ion batteries. In contrast to pristine silicene, which is inherently buckled, the material Si2BN is planar. However, an interesting transition from planar to buckled structure takes place upon subsequent adsorption of Li and Na ions. Concomitantly, this transition is associated with superior specific capacity (1158.5 and 993.0 mA h/g respectively for Li and Na) which is significantly higher than several other 2D analogues. Furthermore, the substrate Si2BN regains the planar structure on subsequent desorption of ions and stability of the material remains intact, as evidenced from ab initio molecular dynamics simulations. As we delve deep into the electronic structure and compute the diffusion pathways and barriers, it is observed that the ionic diffusion is very fast with significantly lesser barrier heights, particularly for Na-ion. These findings suggest that for the 2D Si2BN, there is no diminution in order to be a potential anode material for Li and Na ion batteries.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 41, 251-260 p.
Keyword [en]
2D materials, DFT, Li-ion battery, Na-ion battery, Si2BN, Density functional theory, Diffusion barriers, Electric batteries, Electrodes, Electronic structure, Graphene, Ions, Lithium, Lithium-ion batteries, Molecular dynamics, Semiconducting silicon, Semiconductor device manufacture, Ab initio molecular dynamics simulation, Adsorption of li, Diffusion pathways, First-principle density-functional theories, Na-ion batteries, Semiconductor industry, Specific capacities, Anodes
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-218638DOI: 10.1016/j.nanoen.2017.09.026ISI: 000415302600027Scopus ID: 2-s2.0-85029925681OAI: oai:DiVA.org:kth-218638DiVA: diva2:1161277
Funder
Swedish Research CouncilCarl Tryggers foundation StandUp
Note

QC 20171129

Available from: 2017-11-29 Created: 2017-11-29 Last updated: 2017-12-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Ahuja, Rajeev

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Nano Energy
Inorganic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 11 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf