Design of Thermodynamically Stable Lead-Free Cs2InCuCl6 Double Perovskite Solar Cells

Luong Thien Bao Pham; Naveen Elumalai; Pranta Barua; Kiran Sreedhar Ram; Hooman Mehdizadeh-Rad; Kannoorpatti Krishnan

doi:10.1002/adts.202500258

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Design of Thermodynamically Stable Lead-Free Cs2InCuCl6 Double Perovskite Solar Cells

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Design of Thermodynamically Stable Lead-Free Cs2InCuCl6 Double Perovskite Solar Cells

Luong Thien Bao Pham, Naveen Elumalai, Pranta Barua, Kiran Sreedhar Ram, Hooman Mehdizadeh-Rad and Kannoorpatti Krishnan

Advanced Theory and Simulations, Vol.8(10), pp.1-16

2025

DOI: https://doi.org/10.1002/adts.202500258

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Abstract

CNT

Cs2InCuCl6

high efficiency

Mott-Schottky

SCAPS-1D

thermodynamic stability

In this work, the potential of lead-free double perovskite Cs2InCuCl6 (CICC) is investigated as a solar cell absorber. CICC exhibits a direct bandgap of 1.1 eV and exceptional thermodynamic stability with high decomposition enthalpies (0.4-67.4 meV atom(-1)). Utilizing Solar Cell Capacitance Simulator software (SCAPS)-1D simulations, device architecture, including material selection, layer thicknesses, and doping concentrations, are systematically developed and optimized achieving a high open-circuit voltage (V-oc) of 0.8 V, approaching the Shockley-Queisser limit, an excellent short-circuit current density (J(sc)) of 26.20 mA cm(-2), and a fill factor (FF) of 87.57%. This optimization leads to a record power conversion efficiency of 19.77% with grounds for further enhancement. The key highlight of this study is the incorporation of Mott-Schottky (MS) analysis within the simulation framework, providing unprecedented insights into interfacial charge transport and its impact on device performance. This work paves the way for advanced interface engineering in lead-free perovskite solar cells, offering a roadmap for realizing highly efficient and stable devices.

Details

Title: Design of Thermodynamically Stable Lead-Free Cs2InCuCl6 Double Perovskite Solar Cells
Authors: Luong Thien Bao Pham - Charles Darwin University
Naveen Elumalai (Corresponding Author) - Charles Darwin University
Pranta Barua (Corresponding Author) - Charles Darwin University
Kiran Sreedhar Ram - Charles Darwin University
Hooman Mehdizadeh-Rad - Charles Darwin University
Kannoorpatti Krishnan - Charles Darwin University
Publication details: Advanced Theory and Simulations, Vol.8(10), pp.1-16
Publisher: Wiley-VCH Verlag GmbH & Co. KGaA
Date published: 2025
DOI: 10.1002/adts.202500258
ISSN: 2513-0390
Copyright note: © 2025 The Author(s). Advanced Theory and Simulations published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Data Availability: The data that support the findings of this study are available from the corresponding author upon reasonable request.
Organisation Unit: School of Science, Technology and Engineering
Language: English
Record Identifier: 991216650002621
Output Type: Journal article

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