Publication: An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)
Date
2021
Authors
Halal A.
Rahman K.S.
Abdullah S.F.
Sopian K.
Amin N.
Journal Title
Journal ISSN
Volume Title
Publisher
Academic Press
Abstract
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
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