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An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)

Cadmium sulfide; Cadmium telluride; Design for testability; Electronic properties; Electronic structure; Energy gap; Graphical user interfaces; II-VI semiconductors; Refractive index; Semiconductor alloys; Solar cells; Sulfur compounds; Zinc sulfide; Band-gap bowings; Compositional variation; Densit...

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Main Authors: Halal A., Rahman K.S., Abdullah S.F., Sopian K., Amin N.
Other Authors: 57221681363
Format: Article
Published: Academic Press 2023
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spelling my.uniten.dspace-263072023-05-29T17:08:57Z An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT) Halal A. Rahman K.S. Abdullah S.F. Sopian K. Amin N. 57221681363 56348138800 14319069500 7003375391 7102424614 Cadmium sulfide; Cadmium telluride; Design for testability; Electronic properties; Electronic structure; Energy gap; Graphical user interfaces; II-VI semiconductors; Refractive index; Semiconductor alloys; Solar cells; Sulfur compounds; Zinc sulfide; Band-gap bowings; Compositional variation; Density functional theory methods; Exchange-correlation potential; Graphical user interfaces (GUI); Molar fractions; Molecular design; Optical and electronic properties; Density functional theory In this study, we present the structural, optical and electronic properties of zinc blende cadmium sulfide (CdS) and cadmium telluride (CdTe) as well as the intermixed zinc blende ternary CdS1-xTex compound with the compositional variation of S and Te elements. The density functional theory (DFT) method by incorporating the Hubbard model has been utilized to comprehend the relationships between the change of band gap with respect to the molar fraction and its subsequent effects in electronic structures. A 2 � 2 � 2 supercell with 16 atoms has been employed in the molecular design structure of CdTe and CdS. The exchange-correlation potential has been calculated using GGA + U approximation as implemented in the QUANTUM ESPRESSO package along with BURAI software as graphical user interface (GUI). The obtained calculation outcomes are in reasonable agreement with the experimental results in the case of lattice constant and refractive index (n), however, results demonstrate some discrepancy in band gap estimations. The results also exhibit band gap bowing of the ternary CdS1-xTex alloy with the variation of molar fraction (x) which suggest the shrinking of the band gap to the lowest value at x = 0.5 as CdS0�5Te0.5. � 2021 Elsevier Ltd Final 2023-05-29T09:08:56Z 2023-05-29T09:08:56Z 2021 Article 10.1016/j.spmi.2021.106805 2-s2.0-85099785300 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85099785300&doi=10.1016%2fj.spmi.2021.106805&partnerID=40&md5=0a81fe4314bc2a4bf246ab7b2c6c9259 https://irepository.uniten.edu.my/handle/123456789/26307 151 106805 Academic Press Scopus
institution Universiti Tenaga Nasional
building UNITEN Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Tenaga Nasional
content_source UNITEN Institutional Repository
url_provider http://dspace.uniten.edu.my/
description Cadmium sulfide; Cadmium telluride; Design for testability; Electronic properties; Electronic structure; Energy gap; Graphical user interfaces; II-VI semiconductors; Refractive index; Semiconductor alloys; Solar cells; Sulfur compounds; Zinc sulfide; Band-gap bowings; Compositional variation; Density functional theory methods; Exchange-correlation potential; Graphical user interfaces (GUI); Molar fractions; Molecular design; Optical and electronic properties; Density functional theory
author2 57221681363
author_facet 57221681363
Halal A.
Rahman K.S.
Abdullah S.F.
Sopian K.
Amin N.
format Article
author Halal A.
Rahman K.S.
Abdullah S.F.
Sopian K.
Amin N.
spellingShingle Halal A.
Rahman K.S.
Abdullah S.F.
Sopian K.
Amin N.
An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)
author_sort Halal A.
title An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)
title_short An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)
title_full An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)
title_fullStr An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)
title_full_unstemmed An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)
title_sort investigation on cds1-xtex interface compound in cds/cdte hetero-junction solar cells by density functional theory (dft)
publisher Academic Press
publishDate 2023
_version_ 1806423379247366144
score 13.222552

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