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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
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: 2014-08-11Bibliographically approved

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Skorodumova, Natalia V.
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