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Theoretical study on passivation of small CdS clusters
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2014 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 112, no 5-6, 674-682 p.Article in journal (Refereed) Published
Abstract [en]

We use density functional theory quantum chemical calculations to model optical properties of small cadmium sulphide clusters in order to explore the formation of trap states and the possibility to achieve surface passivation. The addition of capping oxygen ions on the surface of the CdS quantum dots is found to passivate the single-bonded Cd atoms. Added Cu ions resulted in the formation of deep trap states for certain locations of the copper impurity, while removal of single-bonded Cd atoms by adding S or SH groups leads to a band gap increase.

Place, publisher, year, edition, pages
Taylor & Francis, 2014. Vol. 112, no 5-6, 674-682 p.
Keyword [en]
quantum dots, TD-DFT, passivating agent, cadmium sulphide
National Category
Other Physics Topics Other Chemistry Topics
URN: urn:nbn:se:kth:diva-145608DOI: 10.1080/00268976.2013.852699ISI: 000333941400016ScopusID: 2-s2.0-84895921020OAI: diva2:719195

QC 20140523

Available from: 2014-05-23 Created: 2014-05-23 Last updated: 2014-05-23Bibliographically approved

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