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
Electronic structure of bismuth telluride quasi-two-dimensional crystal: A first principles study
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2011 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 98, no 8, 083113- p.Article in journal (Refereed) Published
Abstract [en]

The electronic structures of atomically thin layers of bismuth telluride (Bi2Ti3) have been studied by using density functional theory. It is found that quintuple layers of Bi2Te3 are semiconductor with localized shallow bands. The weak covalent Bi-Te-2 interaction in quintuple layer allows to further exfoliate it to form bilayer and trilayer sheets. In the latter cases, the valence electrons cannot fully occupy all the valence bands and the sheets become metallic.

Place, publisher, year, edition, pages
2011. Vol. 98, no 8, 083113- p.
Keyword [en]
TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, TOPOLOGICAL INSULATORS, THERMOELECTRIC FIGURE, QUANTUM, SURFACE, BI2TE3, MERIT
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-31379DOI: 10.1063/1.3556654ISI: 000287764300077Scopus ID: 2-s2.0-79952094720OAI: oai:DiVA.org:kth-31379DiVA: diva2:403861
Note
QC 20110315Available from: 2011-03-15 Created: 2011-03-14 Last updated: 2017-12-11Bibliographically approved
In thesis
1. Theoretical studies on electronic structure and x-ray spectroscopies of 2D materials
Open this publication in new window or tab >>Theoretical studies on electronic structure and x-ray spectroscopies of 2D materials
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Extraordinary chemical and physical properties have been discovered from the studies of two-dimensional (2D) materials, ever since the successful exfoliation of graphene, the first 2D material. Theoretical investigations of electronic structure and spectroscopies of these materials play a fundamental role in deep understanding the various properties. In particular, the band structure and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy can provide critical information near the Fermi level. In this thesis, we performed first-principles density functional theory calculations to study the electronic structure and NEXAFS spectra of four materials, including three 2D materials and one bulk material. The three 2D materials are atomically thin bismuth telluride, nitrogen and boron nitride doped graphenes. The bulk material is lithium intercalated graphite, an analogue of lithium doped graphene. Our studies provide important electronic property information of the studied materials, and are helpful for understanding their properties and developing potential applications.

Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2016. 79 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:6
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-185683 (URN)978-91-7595-948-1 (ISBN)
Public defence
2016-05-19, FB42, AlbaNova University Center, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20160425

Available from: 2016-04-25 Created: 2016-04-25 Last updated: 2017-03-01Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Luo, Yi

Search in DiVA

By author/editor
Li, XinRen, HaoLuo, Yi
By organisation
Theoretical Chemistry
In the same journal
Applied Physics Letters
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 51 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