Performance Analysis and Optimization of BaHfS₃-Based Solar Cells Using SCAPS-1D Simulation Software

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Chinese explanation / 中文解读

中文解读待补充：本站会优先为光伏效率、钙钛矿太阳能电池、储能技术、太阳能热利用、BIPV、并网技术等高价值论文补充中文说明。

Original abstract

Although early theoretical studies and experimental studies indicate the potential of Barium Hafnium Sulfide (BaHfS3) as a photovoltaic absorber material, comprehensive device-level research under practical working conditions remains minimal. Chalcogenide BaHfS3 is a lead-free absorber layer material that has garnered attention because of its promising optical absorption and potential stability for solar energy technology. In this research, BaHfS3-based solar cell designs are investigated through Solar Cell Capacitance Simulator (SCAPS-1D) software numerical modeling. Optimization aspects of the device, such as absorber thickness, bandgap energy, defect density, operating temperature, parasitic resistances, buffer layer thickness, and charge transport material are considered. The base model (AZO/IGZO/BaHfS3/Sb2S3) recorded an η of 8.78 %, FF of 52.67 %, Jsc of 19.90 mA/cm2, and Voc of 0.837 V. The absorber thickness ranging from 300-400 nm presents a fair compromise between light absorption and carrier transport, Voc starts at 0.90 V and decreases to 0.84 V, Jsc rises from 23 mA/cm2 to 27 mA/cm2, FF declines from 75 % down to 30 % and recorded and efficiency of 16.1 %, while bandgap energy tuning showed a maximum η of 16.2 % at 1.5 eV. Lowering absorber defect density to Nt = 1 × 1010 cm-3 enhances device performance, where Voc = 0.86 V, Jsc = 27 mA/cm², FF = 83 % and η increased to 19 %. Thermal effects were modest, with η of 18.8 % at the temperature between 340 and 350 K. Under optimized parasitic resistances, series resistance (Rs) recorded η of 18.7 % as Rs varies from 1–10 Ω·cm2, whereas shunt related losses severely degraded η to 1.59 %. Increasing MoSe2 layer thickness improved the η from 18.7 % to 25.39 % at the thickness of 1000 nm. In the transport layers studies Ti2O3 is identify as the most effective ETM and CuS as the best HTM. The optimized TiO2/BaHfS3/CuS device achieved an efficiency of 19 % due to favorable Type-II band alignment and efficient charge separation. BaHfS3 can be a promising absorber material for the next-generation photovoltaic applications, and these findings confirm its potential. Highlights SCAPS-1D was used to model BaHfS3-based solar cell. Influence of absorber thickness and defect density on device performance. Optimization of transport layers for improved efficiency. Temperature-dependent photovoltaic behavior systemically analyzed. Buffer layer thickness optimization.

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