Comprehensive Analysis of Optoelectronic Properties and Photovoltaic Performance of Rb2CuAsZ6 (Z = Br and Cl) Double Perovskites Using DFT and SCAPS-1D Modelling

Kamal Assiouan; Hanan Ziani; Jamal  EL Khamkhami; Abdelfattah Achahbar

doi:10.51646/jsesd.v14iSTR2E.802

Authors

Kamal Assiouan Artificial Intelligence and Computational Physics Laboratory, Faculty of Sciences, Abdelmalek Essaadi University, B. P. 2121 M’Hannech II, Tetouan, 93030, Morocco.
Hanan Ziani Artificial Intelligence and Computational Physics Laboratory, Faculty of Sciences, Abdelmalek Essaadi University, B. P. 2121 M’Hannech II, Tetouan, 93030, Morocco.
Jamal EL Khamkhami Artificial Intelligence and Computational Physics Laboratory, Faculty of Sciences, Abdelmalek Essaadi University, B. P. 2121 M’Hannech II, Tetouan, 93030, Morocco.
Abdelfattah Achahbar Artificial Intelligence and Computational Physics Laboratory, Faculty of Sciences, Abdelmalek Essaadi University, B. P. 2121 M’Hannech II, Tetouan, 93030, Morocco. https://orcid.org/0000-0001-8974-8338

DOI:

https://doi.org/10.51646/jsesd.v14iSTR2E.802

Keywords:

Density Functional Theory (DFT), Double Perovskites, Rb2CuAsZ6 (Z = Br, Cl), Optoelectronic properties, solar cells.

Abstract

Rb₂CuAsZ₆ (Z = Br, Cl) double perovskites were studied for their optoelectronic and photovoltaic properties using a comprehensive density functional theory (DFT) analysis. Using the HSE06 functional for electronic band structure calculations, Rb₂CuAsBr₆and Rb₂CuAsCl₆ exhibit indirect band gaps (E_g) of 0.64 eV and 1.09 eV, respectively. Moreover, the analysis of the optical properties revealed substantial absorption (α) around 105 in both the visible and near-infrared regions, highlighting their suitability for solar cell and optoelectronic applications. Moreover, we utilised the absorber layer Rb₂CuAsCl₆ to construct an n-i-p structure perovskite and modelled it Using the SCAPS-1d program, this calculation was performed with a thickness of 400 nm of Rb2CuAsCl6, yielding remarkable performance: an open-circuit voltage (V_oc) of 0.81 V, a short-circuit current density (J_sc) of 38.33 mA/cm², a fill factor (FF) of 68.65%, and a power conversion efficiency (PCE) of 20.63%.

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