First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode

First-principles study based on density functional theory (DFT) framework for structural, electronic and optical properties of titanium dioxide (TiO2) in anatase and rutile phases are investigated. Anatase phase exhibits wide band gap compare to rutile phase. The partial and total density of states...

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Published in:Materials Science Forum
Main Author: Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
Format: Conference paper
Language:English
Published: Trans Tech Publications Ltd 2016
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84964831132&doi=10.4028%2fwww.scientific.net%2fMSF.846.719&partnerID=40&md5=44fcd251be2cdd2e3f92a9f4029384c0
id 2-s2.0-84964831132
spelling 2-s2.0-84964831132
Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
2016
Materials Science Forum
846

10.4028/www.scientific.net/MSF.846.719
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84964831132&doi=10.4028%2fwww.scientific.net%2fMSF.846.719&partnerID=40&md5=44fcd251be2cdd2e3f92a9f4029384c0
First-principles study based on density functional theory (DFT) framework for structural, electronic and optical properties of titanium dioxide (TiO2) in anatase and rutile phases are investigated. Anatase phase exhibits wide band gap compare to rutile phase. The partial and total density of states for TiO2 (anatase and rutile) describes the occupying of titanium (Ti) and oxygen (O) atoms at each energy level. TiO2 has a high dielectric constant to avoid the recombination process while its high refractive index provides the efficient of light diffusion. The optical absorption of TiO2 occurs in ultraviolet (UV) light of the wavelength photon. The results from the first-principles calculations will be helpful to give an understanding about the properties of TiO2 as promising photoanode in dye-sensitized solar cell (DSSC). © 2016 Trans Tech Publications, Switzerland.
Trans Tech Publications Ltd
2555476
English
Conference paper

author Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
spellingShingle Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
author_facet Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
author_sort Samat M.H.; Hussin N.H.; Taib M.F.M.; Yaakob M.K.; Samsi N.S.; Aziz S.S.S.A.; Yahya M.Z.A.; Ali A.M.M.
title First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
title_short First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
title_full First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
title_fullStr First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
title_full_unstemmed First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
title_sort First-principles study on structural, electronic and optical properties of TiO2 for dye-sensitized solar cells photoanode
publishDate 2016
container_title Materials Science Forum
container_volume 846
container_issue
doi_str_mv 10.4028/www.scientific.net/MSF.846.719
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-84964831132&doi=10.4028%2fwww.scientific.net%2fMSF.846.719&partnerID=40&md5=44fcd251be2cdd2e3f92a9f4029384c0
description First-principles study based on density functional theory (DFT) framework for structural, electronic and optical properties of titanium dioxide (TiO2) in anatase and rutile phases are investigated. Anatase phase exhibits wide band gap compare to rutile phase. The partial and total density of states for TiO2 (anatase and rutile) describes the occupying of titanium (Ti) and oxygen (O) atoms at each energy level. TiO2 has a high dielectric constant to avoid the recombination process while its high refractive index provides the efficient of light diffusion. The optical absorption of TiO2 occurs in ultraviolet (UV) light of the wavelength photon. The results from the first-principles calculations will be helpful to give an understanding about the properties of TiO2 as promising photoanode in dye-sensitized solar cell (DSSC). © 2016 Trans Tech Publications, Switzerland.
publisher Trans Tech Publications Ltd
issn 2555476
language English
format Conference paper
accesstype
record_format scopus
collection Scopus
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