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To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study

A First-principles research based on density functional theory is used to explore the various properties of pure and Sr-doped-KNbO3-perovskites compounds such as structural, electronic, magnetic, and optical characteristics. The Sr impact on structural, optical, electronic, and magnetic properties o...

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Main Authors: Jameel, Muhammad Hasnain, Rehman, Azka, Roslan, Muhammad Sufi, Agam, Mohd Arif
Format: Article
Language:English
Published: 2023
Subjects:
T Technology (General)
Online Access:http://eprints.uthm.edu.my/9907/1/03092023163554.pdf
http://eprints.uthm.edu.my/9907/
https://doi.org/10.1088/1402-4896/acc6fb
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spelling my.uthm.eprints.99072023-09-13T07:29:06Z http://eprints.uthm.edu.my/9907/ To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study Jameel, Muhammad Hasnain Rehman, Azka Roslan, Muhammad Sufi Agam, Mohd Arif T Technology (General) A First-principles research based on density functional theory is used to explore the various properties of pure and Sr-doped-KNbO3-perovskites compounds such as structural, electronic, magnetic, and optical characteristics. The Sr impact on structural, optical, electronic, and magnetic properties of Sr-doped-KNbO3 are investigated using ultra-soft pseudo-potential. The band gap of Sr-doped-KNbO3 is found to be remarkably increased from 1.50 eV to 1.83 eV after the doping of Strontium (Sr)with various percentages(0%, 12.5%, 25%, 37.5%). Under the DFT study, strontium (Sr) is appropriate material for increasing the band gap of KNbO3. Owing to the difference in ionic radii of Mo and Sr volume of crystal cells also decreased from 82.68 to 42.89 A3 after the doping of Strontium (Sr). The bandgap nature is found indirect furthermore bandgap showed that the material is a prominent semiconductor. A significant increment is obtained in the optical conductivity and also bandgap. After the doping of strontium (Sr)impurities, the energy absorption peaks are amplified. It is also observed that due to Sr substitution optical conductivity shifted toward higher energies. Sr-doped-KNbO3 has enhanced optical conductivity, energy absorption, and refractive index, making it an appropriate material for perovskite solar cell applications. 2023 Article PeerReviewed text en http://eprints.uthm.edu.my/9907/1/03092023163554.pdf Jameel, Muhammad Hasnain and Rehman, Azka and Roslan, Muhammad Sufi and Agam, Mohd Arif (2023) To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study. Physica Scripta, 28. pp. 1-12. https://doi.org/10.1088/1402-4896/acc6fb
institution Universiti Tun Hussein Onn Malaysia
building UTHM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Tun Hussein Onn Malaysia
content_source UTHM Institutional Repository
url_provider http://eprints.uthm.edu.my/
language English
topic T Technology (General)
spellingShingle T Technology (General)
Jameel, Muhammad Hasnain
Rehman, Azka
Roslan, Muhammad Sufi
Agam, Mohd Arif
To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study
description A First-principles research based on density functional theory is used to explore the various properties of pure and Sr-doped-KNbO3-perovskites compounds such as structural, electronic, magnetic, and optical characteristics. The Sr impact on structural, optical, electronic, and magnetic properties of Sr-doped-KNbO3 are investigated using ultra-soft pseudo-potential. The band gap of Sr-doped-KNbO3 is found to be remarkably increased from 1.50 eV to 1.83 eV after the doping of Strontium (Sr)with various percentages(0%, 12.5%, 25%, 37.5%). Under the DFT study, strontium (Sr) is appropriate material for increasing the band gap of KNbO3. Owing to the difference in ionic radii of Mo and Sr volume of crystal cells also decreased from 82.68 to 42.89 A3 after the doping of Strontium (Sr). The bandgap nature is found indirect furthermore bandgap showed that the material is a prominent semiconductor. A significant increment is obtained in the optical conductivity and also bandgap. After the doping of strontium (Sr)impurities, the energy absorption peaks are amplified. It is also observed that due to Sr substitution optical conductivity shifted toward higher energies. Sr-doped-KNbO3 has enhanced optical conductivity, energy absorption, and refractive index, making it an appropriate material for perovskite solar cell applications.
format Article
author Jameel, Muhammad Hasnain
Rehman, Azka
Roslan, Muhammad Sufi
Agam, Mohd Arif
author_facet Jameel, Muhammad Hasnain
Rehman, Azka
Roslan, Muhammad Sufi
Agam, Mohd Arif
author_sort Jameel, Muhammad Hasnain
title To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study
title_short To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study
title_full To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study
title_fullStr To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study
title_full_unstemmed To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study
title_sort to investigate the structural, electronic, optical and magnetic properties of sr-doped knbo3 for perovskite solar cell applications: a dft study
publishDate 2023
url http://eprints.uthm.edu.my/9907/1/03092023163554.pdf
http://eprints.uthm.edu.my/9907/
https://doi.org/10.1088/1402-4896/acc6fb
_version_ 1778164212530413568
score 13.211869

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