| Compositional Band Engineering of CZTSe1–xSx for High- Efficiency Lead-Free Cs2TiBr6 Perovskite Solar Cells: Insights from SCAPS-1D Modelling |
Abdelkader Himaa, b, * and Nacereddine Lakhdarc, d
Pages : 265-272
DOI:10.1080/0371750X.2026.2714917 |
| Abstract |
| Lead-free perovskite solar cells are gaining attention as environmentally safer
alternatives to lead-based systems. This work numerically investigates a fully inorganic
structure of ITO/SnO2
/Cs2TiBr6
/CZTSe1–xSx
/Ag, using SCAPS-1D simulations. A
CZTSe1–xSx alloy is introduced as a hole transport layer (HTL) to enable controlled band
offset engineering at the Cs2TiBr6
/HTL interface, facilitating efficient hole extraction
and reducing recombination losses. An optimization strategy was implemented. We
found that x=0.4 is the optimal sulfur content. At this composition, the device achieved
a power conversion efficiency (PCE) of 9.57%. Thickness optimization increased the
efficiency to 14.91%, while reducing Cs2TiBr6
absorber defect density further improved
it to 15.22%. Finally, optimizing the back-contact work function to 5.4 eV significantly
enhanced the PCE to 17.30%, with open-circuit voltage (VOC) = 0.66 V, short-circuit
current density (JSC) = 35.41 mA/cm2
and fill factor (FF) of 73.96%. These results highlight
band-offset engineering with alloyed chalcogenides as a promising route for efficient,
stable CZTS HTL-based lead-free Cs2TiBr6
solar cells. |
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