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Electronic and optical properties of silicon nanocrystals capped with organic ligands studied using first-principles theory
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
(engelsk)Artikkel i tidsskrift (Annet vitenskapelig) In press
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Identifikatorer
URN: urn:nbn:se:uu:diva-248696OAI: oai:DiVA.org:uu-248696DiVA, id: diva2:800740
Tilgjengelig fra: 2015-04-07 Laget: 2015-04-07 Sist oppdatert: 2015-07-07
Inngår i avhandling
1. Theory and Modelling of Functional Materials
Åpne denne publikasjonen i ny fane eller vindu >>Theory and Modelling of Functional Materials
2015 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

The diverse field of material research has been steadily expanding with a great help from computational physics, especially in the investigation of the fundamental properties of materials. This has driven the computational physics to become one of the main branches of physics, allowing for density functional theory (DFT) to develop as one of the cornerstones of material research. Nowdays, DFT is the method of choice in a great variety of studies, from fundamental properties, to materials modelling and searching for new materials. In this thesis, DFT is employed for the study of a small part of this vast pool of applications. Specifically, the microscopic characteristics of Zn1-xCdxS alloys are studied by looking into the evolution of the local structure. In addition, the way to model the growth of graphene on Fe(110) surface is discussed. The structural stability of silicon nanocrystals with various shapes is analysed in detail, as well.

DFT is further used in studying different properties of semiconductor nanocrystals. The size evolution of the character of the band gap in silicon nanocrystals is investigated in terms of changes in the character of the states around the band gap. The influence of various surface impurities on the band gap, as well as on the electronic and optical properties of silicon nanocrystals is further studied. In addition, the future use of silicon nanocrystals in photovoltaic devices is examined by studying the band alignment and the charge densities of silicon nanocrystals embedded in a silicon carbide matrix. Furthermore, the electronic and optical properties of different semiconductor nanocrystals is also investigated. In the case of the CdSe/CdS and CdS/ZnS core-shell nanocrystals the influence of the nanocrystal size and different structural models on their properties is analysed. For silicon nanocrystal capped with organic ligands, the changes in the optical properties and lifetimes is thoroughly examined with changes in the type of organic ligand.

sted, utgiver, år, opplag, sider
Uppsala: Acta Universitatis Upsaliensis, 2015. s. 93
Serie
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1247
Emneord
nanocrystals, graphene, alloys, density functional theory, optical properties, electronic properties, core-shell structures, semiconductors
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Identifikatorer
urn:nbn:se:uu:diva-248513 (URN)978-91-554-9231-1 (ISBN)
Disputas
2015-05-27, Å10132 (Häggsalen), Ångström Laboratory, Lägerhydddsvägen 1, Uppsala, 13:30 (engelsk)
Opponent
Veileder
Tilgjengelig fra: 2015-05-05 Laget: 2015-03-30 Sist oppdatert: 2015-07-07

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