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DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber

Metal chalcogenide-based semiconductors are gaining attention for optoelectronic applications like thin-film photovoltaics (PV). Sb dopant incorporation in CuIn(S,Se)2 (CISSe) solar cell has been proven to significantly enhance PV performance, as demonstrated in our previous experimental work. Howev...

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Main Authors: Mazalan, Elham, Abd. Aziz, Muhammad Safwan, Saidina Amin, Nor Aishah
Format: Article
Published: IOP Publishing Ltd 2023
Subjects:
QC Physics
Online Access:http://eprints.utm.my/106250/
http://dx.doi.org/10.1088/1402-4896/ad07b8
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spelling my.utm.1062502024-06-20T02:48:32Z http://eprints.utm.my/106250/ DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber Mazalan, Elham Abd. Aziz, Muhammad Safwan Saidina Amin, Nor Aishah QC Physics Metal chalcogenide-based semiconductors are gaining attention for optoelectronic applications like thin-film photovoltaics (PV). Sb dopant incorporation in CuIn(S,Se)2 (CISSe) solar cell has been proven to significantly enhance PV performance, as demonstrated in our previous experimental work. However, the underlying mechanisms behind this improvement remained unclear. In this study, we report on the influence of substitutionally doped Sb defect on the structural, formation energy, band structure, and optical absorption properties in CISSe, employing the hybrid HSE06 functional within the density functional theory framework. We find that the Sb prefers to substitute at In site, resulting in the most stable Sb-doped CISSe structure. Under cation-poor growth conditions, Sb prefers to substitute on In sites, while under anion-poor growth conditions, it shows a preference for substituting on Se sites. Interestingly, only SbIn defects do not form impurity states in the band gap. Additionally, SbIn, SbS, and SbSe show a reduction in the band gap. Our results reveal that Sb-doped CISSe exhibits enhanced optical absorption in the IR to visible regions, leading to increased photocurrent generation and improved photovoltaic device efficiency, consistent with our experimental findings. These findings provide valuable theoretical insights into the influence of Sb-doping in CISSe, aiding the design of effective metal chalcogenide PV. IOP Publishing Ltd 2023-11-09 Article PeerReviewed Mazalan, Elham and Abd. Aziz, Muhammad Safwan and Saidina Amin, Nor Aishah (2023) DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber. Physica Scripta, 98 (12). NA. ISSN 0031-8949 http://dx.doi.org/10.1088/1402-4896/ad07b8 DOI:10.1088/1402-4896/ad07b8
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic QC Physics
spellingShingle QC Physics
Mazalan, Elham
Abd. Aziz, Muhammad Safwan
Saidina Amin, Nor Aishah
DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber
description Metal chalcogenide-based semiconductors are gaining attention for optoelectronic applications like thin-film photovoltaics (PV). Sb dopant incorporation in CuIn(S,Se)2 (CISSe) solar cell has been proven to significantly enhance PV performance, as demonstrated in our previous experimental work. However, the underlying mechanisms behind this improvement remained unclear. In this study, we report on the influence of substitutionally doped Sb defect on the structural, formation energy, band structure, and optical absorption properties in CISSe, employing the hybrid HSE06 functional within the density functional theory framework. We find that the Sb prefers to substitute at In site, resulting in the most stable Sb-doped CISSe structure. Under cation-poor growth conditions, Sb prefers to substitute on In sites, while under anion-poor growth conditions, it shows a preference for substituting on Se sites. Interestingly, only SbIn defects do not form impurity states in the band gap. Additionally, SbIn, SbS, and SbSe show a reduction in the band gap. Our results reveal that Sb-doped CISSe exhibits enhanced optical absorption in the IR to visible regions, leading to increased photocurrent generation and improved photovoltaic device efficiency, consistent with our experimental findings. These findings provide valuable theoretical insights into the influence of Sb-doping in CISSe, aiding the design of effective metal chalcogenide PV.
format Article
author Mazalan, Elham
Abd. Aziz, Muhammad Safwan
Saidina Amin, Nor Aishah
author_facet Mazalan, Elham
Abd. Aziz, Muhammad Safwan
Saidina Amin, Nor Aishah
author_sort Mazalan, Elham
title DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber
title_short DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber
title_full DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber
title_fullStr DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber
title_full_unstemmed DFT insights into the effects of substitutionally doped Sb defects in CuIn(S,Se)2 solar cell absorber
title_sort dft insights into the effects of substitutionally doped sb defects in cuin(s,se)2 solar cell absorber
publisher IOP Publishing Ltd
publishDate 2023
url http://eprints.utm.my/106250/
http://dx.doi.org/10.1088/1402-4896/ad07b8
_version_ 1802977247969148928
score 13.211869

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