Articles & Issues
- Language
- English
- Conflict of Interest
- In relation to this article, we declare that there is no conflict of interest.
- Publication history
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Received November 14, 2025
Revised January 15, 2026
Accepted February 7, 2026
Available online June 26, 2026
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Three-dimensional Perovskite Solar Cells with Cs2SnI6 as Absorbing Layer Based on SCAPS-1D and DFT Theory
https://doi.org/10.1007/s11814-026-00674-7
Abstract
Lead-free Cs2SnI6 perovskite solar cells (PSCs) have emerged as a promising next-generation photovoltaic technology, offering
an environmentally benign alternative to traditional Pb-based perovskites. Despite their non-toxic nature and potential for
large-scale deployment, their practical application is still hindered by relatively low power conversion efficiencies and stability
concerns. To address these limitations, this study integrates SCAPS-1D numerical simulations with density functional theory
(DFT) calculations, providing a comprehensive multiscale design framework that bridges device-level optimization with atomistic
insights. In the simulation domain, a systematic parameter engineering strategy is employed, in which novel interface defect
layers (IDL1/IDL2) are introduced to effectively suppress non-radiative recombination at critical interfaces. Furthermore, multidimensional
parameter tuning identifies the optimal absorber thickness (700 nm), bandgap (1.4 eV), defect density (1012 cm−3
),
and operating temperature (290 K). This optimized configuration enables a remarkable simulated power conversion efficiency
(PCE) of 31.32%, which not only surpasses previously reported efficiencies for Cs2SnI6-based PSCs but also approaches the
performance levels of state-of-the-art Pb-based counterparts. Complementary DFT analysis elucidates the intrinsic defect tolerance
of Cs2SnI6, revealing that Sn–I orbital hybridization plays a crucial role in mitigating deep-level trap formation and enhancing
material stability. These findings confirm that the engineered device design is underpinned by robust electronic properties
at the fundamental level. Overall, this work establishes a scalable, stable, and eco-friendly framework for the development of
high-efficiency lead-free perovskite solar cells. By combining device-level optimization with atomistic defect chemistry insights,
it provides a roadmap toward the sustainable commercialization of perovskite photovoltaics beyond lead-based technologies.
