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DFT study of thermoelectric performance of SrTiO3 doped by tantalum

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Main Authors: Akeem Adekunle Adewale, Abdullah, Chik, Ruhiyuddin, Mohd Zaki, Faizul, Che Pa, Yeoh, Cheow Keat, Noorina Hidayu, Jamil
Other Authors: adewaleakeem12@gmail.com
Format: Article
Language:English
Published: Universiti Malaysia Perlis (UniMAP) 2019
Subjects:
SrTiO3
Doped
DFT
DFT+U
Spin-Orbit coupling
Thermoelectric
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/62441
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spelling my.unimap-624412019-10-16T06:59:19Z DFT study of thermoelectric performance of SrTiO3 doped by tantalum Akeem Adekunle Adewale Abdullah, Chik Ruhiyuddin, Mohd Zaki Faizul, Che Pa Yeoh, Cheow Keat Noorina Hidayu, Jamil adewaleakeem12@gmail.com SrTiO3 Doped DFT DFT+U Spin-Orbit coupling Thermoelectric Link to publisher's homepage at http://ijneam.unimap.edu.my This paper deals with enhancement of thermoelectric performance of SrTiO3 - a perovskite-based material by doping Ti-site with Ta. The electronic and the thermoelectric transport properties of doped SrTiO3 were studied using the first principle calculation in full-potential of density functional theory. Spin-orbit coupling including Hubbard U parameter influences were observed in the investigation. Energy band structure and electron density of state were determined for electronic properties. The Seebeck coefficients, thermal conductivity, electrical conductivity as well as thermoelectric efficiency ZT were calculated for thermoelectric properties. The results of our calculations revealed that narrowing the bandgap of the material leads to the increase of thermoelectric efficiency ZT. At spin-orbit coupling with DFT+U method, ZT of 0.18 at 750 K were obtained and this is similar to the experimental data reported. 2019-10-16T06:59:19Z 2019-10-16T06:59:19Z 2019-10 Article International Journal of Nanoelectronics and Materials, vol.12(4), 2019, pages 477-484 1985-5761 (Printed) 1997-4434 (Online) http://dspace.unimap.edu.my:80/xmlui/handle/123456789/62441 en 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 SrTiO3
Doped
DFT
DFT+U
Spin-Orbit coupling
Thermoelectric
spellingShingle SrTiO3
Doped
DFT
DFT+U
Spin-Orbit coupling
Thermoelectric
Akeem Adekunle Adewale
Abdullah, Chik
Ruhiyuddin, Mohd Zaki
Faizul, Che Pa
Yeoh, Cheow Keat
Noorina Hidayu, Jamil
DFT study of thermoelectric performance of SrTiO3 doped by tantalum
description Link to publisher's homepage at http://ijneam.unimap.edu.my
author2 adewaleakeem12@gmail.com
author_facet adewaleakeem12@gmail.com
Akeem Adekunle Adewale
Abdullah, Chik
Ruhiyuddin, Mohd Zaki
Faizul, Che Pa
Yeoh, Cheow Keat
Noorina Hidayu, Jamil
format Article
author Akeem Adekunle Adewale
Abdullah, Chik
Ruhiyuddin, Mohd Zaki
Faizul, Che Pa
Yeoh, Cheow Keat
Noorina Hidayu, Jamil
author_sort Akeem Adekunle Adewale
title DFT study of thermoelectric performance of SrTiO3 doped by tantalum
title_short DFT study of thermoelectric performance of SrTiO3 doped by tantalum
title_full DFT study of thermoelectric performance of SrTiO3 doped by tantalum
title_fullStr DFT study of thermoelectric performance of SrTiO3 doped by tantalum
title_full_unstemmed DFT study of thermoelectric performance of SrTiO3 doped by tantalum
title_sort dft study of thermoelectric performance of srtio3 doped by tantalum
publisher Universiti Malaysia Perlis (UniMAP)
publishDate 2019
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/62441
_version_ 1651868692491796480
score 13.222552

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