Theoretical study on passivation of small CdS clusters
2014 (engelsk)Inngår i: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 112, nr 5-6, s. 674-682Artikkel i tidsskrift (Fagfellevurdert) 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.
sted, utgiver, år, opplag, sider
Taylor & Francis, 2014. Vol. 112, nr 5-6, s. 674-682
Emneord [en]
quantum dots, TD-DFT, passivating agent, cadmium sulphide
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-145608DOI: 10.1080/00268976.2013.852699ISI: 000333941400016Scopus ID: 2-s2.0-84895921020OAI: oai:DiVA.org:kth-145608DiVA, id: diva2:719195
Merknad
QC 20140523
2014-05-232014-05-232022-06-23bibliografisk kontrollert