uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
Structure and optical properties of (CdSxSe1-x)(42) nanoclusters
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, no 27, 13956-13963 p.Article in journal (Refereed) Published
Abstract [en]

The structures of the (CdS)(42), (CdSe)(42), Cd42Se32S10, Cd42Se22S20, and Cd42Se10S32 clusters have been determined using the simulated annealing method. Factors influencing the band gap value have been analysed. We show that the gap is most significantly reduced when strongly under coordinated atoms are present on the surface of the nanoclusters. In addition, the band gap depends on the S concentration as well as on the distribution of the S and Se atoms in the clusters. We present the optical absorption spectra calculated with BSE and RPA methods based on the GW corrected quasiparticle energies. Strong electron-hole coupling is observed for all the clusters, shifting the calculated RPA onset of optical absorption to lower energies. The absorption edge is shifted to higher photon energies as S concentration increases. The calculated energy separation of the first bright exciton and first dark exciton increases with S concentration.

Place, publisher, year, edition, pages
2014. Vol. 16, no 27, 13956-13963 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-229543DOI: 10.1039/c4cp01008fISI: 000338116700047OAI: oai:DiVA.org:uu-229543DiVA: diva2:737088
Available from: 2014-08-11 Created: 2014-08-11 Last updated: 2017-12-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Skorodumova, Natalia V.

Search in DiVA

By author/editor
Skorodumova, Natalia V.
By organisation
Materials Theory
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 319 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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