Ab Initio Study of the Effect of Sulphur Concentration on the Structural, Electronic and Optical Properties of CuIn(Se1-xSx)2 Compound using Generalized Gradient Approximation

Authors

  • Moussa Merabet Electronics Department, Faculty of Technology, University Ferhat Abbas of Setif 1, Algeria | Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Algeria
  • Idris Bouchama Electronics Department, Faculty of Technology, University of Msila, Algeria | Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Algeria
  • Tayeb Chihi Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Algeria
  • Lamis Foudia Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Algeria
  • Faycal Saidi Electronics Department, Faculty of Technology, University of Ferhat Abbas Setif 1, Algeria | Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, Algeria
  • Nadir Bouarissa Laboratory of Material Physics and its Applications, University of Msila, Algeria
Volume: 15 | Issue: 3 | Pages: 24026-24034 | June 2025 | https://doi.org/10.48084/etasr.10785

Received: 3 March 2025 | Revised: 7 April 2025 | Accepted: 24 April 2025 | Online: 14 May 2025


Corresponding author: Moussa Merabet

Abstract

CuInSe2 (CIS) is a very promising material for thin film solar cells due to its unique optoelectronic properties. Sulfur (S) loading has been examined as an improvement to its performance. In this study, Density Functional Theory (DFT) calculations were used to evaluate the effect of S doping on the structural, electrical, and optical properties of CuIn (Se1-xSx)2. The results show that S doping causes significant changes in the band structure and defect formation energy. The results obtained provide important insights into the potential of S-doped CIS as a high efficiency material for the fabrication of optoelectronic and photovoltaic devices.

Keywords:

chalcopyrite, CuIn(Se1-xSx)2, CASTEP, GGA-PBE approximation, thin-film solar cells, structural and electronic properties

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[1]
Merabet, M., Bouchama, I., Chihi, T., Foudia, L., Saidi, F. and Bouarissa, N. 2025. Ab Initio Study of the Effect of Sulphur Concentration on the Structural, Electronic and Optical Properties of CuIn(Se1-xSx)2 Compound using Generalized Gradient Approximation. Engineering, Technology & Applied Science Research. 15, 3 (Jun. 2025), 24026–24034. DOI:https://doi.org/10.48084/etasr.10785.

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