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

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dc.citedby10
dc.contributor.authorHalal A.en_US
dc.contributor.authorRahman K.S.en_US
dc.contributor.authorAbdullah S.F.en_US
dc.contributor.authorSopian K.en_US
dc.contributor.authorAmin N.en_US
dc.contributor.authorid57221681363en_US
dc.contributor.authorid56348138800en_US
dc.contributor.authorid14319069500en_US
dc.contributor.authorid7003375391en_US
dc.contributor.authorid7102424614en_US
dc.date.accessioned2023-05-29T09:08:56Z
dc.date.available2023-05-29T09:08:56Z
dc.date.issued2021
dc.descriptionCadmium 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 theoryen_US
dc.description.abstractIn 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 Ltden_US
dc.description.natureFinalen_US
dc.identifier.ArtNo106805
dc.identifier.doi10.1016/j.spmi.2021.106805
dc.identifier.scopus2-s2.0-85099785300
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85099785300&doi=10.1016%2fj.spmi.2021.106805&partnerID=40&md5=0a81fe4314bc2a4bf246ab7b2c6c9259
dc.identifier.urihttps://irepository.uniten.edu.my/handle/123456789/26307
dc.identifier.volume151
dc.publisherAcademic Pressen_US
dc.sourceScopus
dc.sourcetitleSuperlattices and Microstructures
dc.titleAn investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)en_US
dc.typeArticleen_US
dspace.entity.typePublication
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