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First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2

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Main Authors: M. H., Samat, M. F. M., Taib, O. H., Hassan, M. Z. A., Yahya, A. M. M., Ali
Other Authors: ammali@uitm.edu.my
Format: Article
Language:English
Published: Universiti Malaysia Perlis (UniMAP) 2021
Subjects:
First-principles
Dye-Sensitized Solar Cells
TiO2
Lanthanide
Optical properties
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69755
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spelling my.unimap-697552021-02-18T04:15:40Z First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2 M. H., Samat M. F. M., Taib O. H., Hassan M. Z. A., Yahya A. M. M., Ali ammali@uitm.edu.my First-principles Dye-Sensitized Solar Cells TiO2 Lanthanide Optical properties Link to publisher's homepage at http://ijneam.unimap.edu.my In this work, the first-principles calculations on the structural, electronic and optical properties of lanthanides (Ln)-doped anatase TiO2 using Ln elements from cerium (Ce), neodymium (Nd) and erbium (Er) were performed to observe the effects of Ln doping that can improve the properties of TiO2. The Ln-doped TiO2 has lower band gaps compared to pure TiO2 due to the presence of impurity energy levels (IELs) from Ln 4f states which can be seen from the density of states (DOS). Among the Ln-doped TiO2, the shift of light towards a longer wavelength spectrum is from Nd-doped TiO2. Overall, the first-principles study from the deepest atomic level in this work can clarify the Ln doping effects in TiO2 2021-02-18T04:15:35Z 2021-02-18T04:15:35Z 2020-12 Article International Journal of Nanoelectronics and Materials, vol.13(Special Issue), 2020, pages 301-308 1985-5761 (Printed) 1997-4434 (Online) http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69755 en NANOSYM, 2019; Universiti Malaysia Perlis (UniMAP)
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic First-principles
Dye-Sensitized Solar Cells
TiO2
Lanthanide
Optical properties
spellingShingle First-principles
Dye-Sensitized Solar Cells
TiO2
Lanthanide
Optical properties
M. H., Samat
M. F. M., Taib
O. H., Hassan
M. Z. A., Yahya
A. M. M., Ali
First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
description Link to publisher's homepage at http://ijneam.unimap.edu.my
author2 ammali@uitm.edu.my
author_facet ammali@uitm.edu.my
M. H., Samat
M. F. M., Taib
O. H., Hassan
M. Z. A., Yahya
A. M. M., Ali
format Article
author M. H., Samat
M. F. M., Taib
O. H., Hassan
M. Z. A., Yahya
A. M. M., Ali
author_sort M. H., Samat
title First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
title_short First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
title_full First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
title_fullStr First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
title_full_unstemmed First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
title_sort first-principles calculations on structural, electronic and optical oroperties of ce-, nd- and er-doped tio2
publisher Universiti Malaysia Perlis (UniMAP)
publishDate 2021
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69755
_version_ 1698698646559653888
score 13.222552

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