Structure and optical properties of (CdSxSe1-x) 42 nanoclusters

Skorodumova, Natalia (författare): Uppsala universitet,KTH,Flerskalig materialmodellering,Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Sweden,Materialteori

(creator_code:org_t)

Royal Society of Chemistry (RSC), 2014
2014
Engelska.
Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 16:27, s. 13956-13963

Relaterad länk:: https://urn.kb.se/re...; visa fler...; https://doi.org/10.1...; https://urn.kb.se/re...; visa färre...

Abstract Ämnesord

Stäng

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.

Om ämnet

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.