Show simple item record

dc.contributor.authorEsekon, James I
dc.date.accessioned2016-11-17T12:13:44Z
dc.date.available2016-11-17T12:13:44Z
dc.date.issued2016
dc.identifier.urihttp://hdl.handle.net/11295/97503
dc.description.abstractTitanium dioxide attracts great attention as a wide band gap transition metal oxide due to its n-type semiconducting property which makes it to have many applications in industry, an area that has not been fully investigated. This study therefore focuses on the investigation of the structural properties and electronic band structures of the two phases of TiO2, the rutile and anatase using ab-initio methods. The structural properties were obtained using generalized gradient approximation (GGA) employing pseudo-potentials and plane wave basis sets. For the two TiO2 phases the calculated equilibrium lattice constants, bulk moduli and bond lengths were found to agree with a number of other recent theoretical calculations and also with experimental findings. The electronic properties were also investigated. Perfect bulk rutile and anatase gave band gaps of 2:09 eV and 2:48 eV respectively under ground state conditions. Valence band width (VB) of 1:65 eV and conduction band with (CB) of 5:917 eV were observed for rutile, TiO2 while V B of 3:98 eV and CB of 2:05 eV were observed for anatase TiO2 all in agreement with experimental values.en_US
dc.language.isoenen_US
dc.publisherUniversity Of Nairobien_US
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/us/*
dc.subjectStructural And Electronic Properties Of Titanium Dioxideen_US
dc.titleApplication Of The Quantum Espresso Code To Study The Structural And Electronic Properties Of Titanium Dioxide: A DFT Studyen_US
dc.typeThesisen_US


Files in this item

Thumbnail
Thumbnail

This item appears in the following Collection(s)

Show simple item record

Attribution-NonCommercial-NoDerivs 3.0 United States
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 United States