dc.contributor.author | Esekon, James I | |
dc.date.accessioned | 2016-11-17T12:13:44Z | |
dc.date.available | 2016-11-17T12:13:44Z | |
dc.date.issued | 2016 | |
dc.identifier.uri | http://hdl.handle.net/11295/97503 | |
dc.description.abstract | Titanium 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.iso | en | en_US |
dc.publisher | University Of Nairobi | en_US |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 United States | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/us/ | * |
dc.subject | Structural And Electronic Properties Of Titanium Dioxide | en_US |
dc.title | Application Of The Quantum Espresso Code To Study The Structural And Electronic Properties Of Titanium Dioxide: A DFT Study | en_US |
dc.type | Thesis | en_US |