Device-level analysis and optimization of a novel YbZrSe3-based chalcogenide perovskite solar cell: Thickness, defect, and band alignment optimization

Sohbatzadeh, Zihab

doi:10.22104/jpst.2026.8508.1301

Device-level analysis and optimization of a novel YbZrSe₃-based chalcogenide perovskite solar cell: Thickness, defect, and band alignment optimization

Document Type : Research Article

Author

Zihab Sohbatzadeh

Department of Physics, University of Sistan and Baluchestan, Zahedan, Iran

10.22104/jpst.2026.8508.1301

Abstract

YbZrSe₃ is an emerging lead-free chalcogenide absorber with a favorable bandgap for thin-film photovoltaics, but a systematic, device-level optimization of YbZrSe₃-based solar cells has not previously been reported. Here, SCAPS-1D simulation is used to address this gap through a sequential optimization strategy, in which each device parameter was tuned in turn while holding the previously optimized parameters fixed. The influence of interface defect density at both the ETL / absorber and absorber / HTL junctions was first examined, revealing that the absorber / HTL interface is markedly more sensitive to defect-induced recombination, with degradation roughly three times larger than at the ETL / absorber interface. Subsequent optimization of absorber thickness (0.7 μm), bulk defect density (1014 cm^-3), acceptor doping density (1017 cm^-3), electron affinity (3.7 eV, corresponding to a favorable spike-like band alignment), and electron mobility (100 cm².V^-1.s^-1) progressively improved device performance. The fully optimized device achieved a simulated power conversion efficiency of 17.50 %, with an open-circuit voltage of 1.1168 V, a short-circuit current density of 18.52 mA.cm^-2, and a fill factor of 84.60 %, compared with 14.05 % for the unoptimized baseline. Recombination current analysis confirmed that interfacial recombination at the absorber / HTL junction dominates the total losses (over 97.5 %) even after optimization, while quantum efficiency simulations showed a broad response exceeding 90 % between 380 and 550 nm. These results provide the first systematic optimization framework and performance benchmark for YbZrSe₃-based solar cells, identifying absorber / HTL passivation as the key route to further gains.

Graphical Abstract

Device-level analysis and optimization of a novel YbZrSe3-based chalcogenide perovskite solar cell: Thickness, defect, and band alignment optimization

Highlights

First device-level numerical simulation study of a novel YbZrSe₃ chalcogenide perovskite solar cell.
Sequential single-parameter optimization tunes seven device parameters.
Optimized 0.7 µm absorber and low defect density minimize recombination losses.
Electron-affinity spike (band-alignment) optimization at the ETL / absorber junction raises PCE.
Interfacial recombination at the absorber / HTL junction is identified as the dominant efficiency-limiting mechanism, accounting for more than 97 % of total recombination current even after full device optimization.

Keywords

SCAPS-1D Simulation

YbZrSe₃

Chalcogenide perovskite solar cell

Interface defect

Device optimization

Subjects

Matter Physics

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