Design of MAPb(Br_xI_1-x)₃-Based Solar Cells: Compositional Optimization for Thermally Stable and Defect-Tolerant Devices.

Authors

Syed Abdul Moiz, Muhammad I Masud, Muhammad Kashif

Published in

Nanomaterials (Basel, Switzerland). Volume 16. Issue 15. Aug 06, 2026. Epub Aug 06, 2026.

Abstract

Mixed halide perovskites can be tuned for bandgap, but they are prone to thermal defect deterioration that is difficult to evaluate throughout the whole stoichiometry range. Here, we investigate the relationship between Br composition, trap density, and temperature. It is observed that asymmetric thermal defect trade-offs provide predictive design principles beyond obvious efficiency trends. We use SCAPS-1D to model MAPb(Br_xI_1-x)₃ solar cells. Simulation parameters include continuous bowing-corrected functions of Br fraction (0 ≤ x ≤ 1), temperature (300-350 K), and trap density (10¹¹-10²⁰ cm^-3). Despite a trade-off between short circuit current and open circuit voltage with Br incorporation (power conversion efficiency drops from ~25.5% at x = 0 to ~12% at x = 1), important results reveal non-trivial asymmetries: (i) Br-rich compositions are more sensitive to trap-assisted SRH recombination at Nt > 10¹⁸ cm^-3 than I-rich absorbers; (ii) the thermal degradation coefficient dVoc/dT is lower for Br-rich systems than for I-rich systems, indicating improved thermal tolerance for Br-rich systems; and (iii) these quantitative design guidelines give predicted assistance for producing mixed halide perovskite devices with higher operational stability.

PMID:
42584357
Bibliographic data and abstract were imported from PubMed on 12 Aug 2026.

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