AI 中文总结
本研究通过SCAPS-1D计算优化了In2S3/MoTe2电荷选择性层的Cu2NiGeS4薄膜太阳能电池，系统调控厚度、掺杂及缺陷等参数，预测效率达28.44%，远超此前报道范围，为高效环保光伏提供设计指南。
AI 中文摘要
追求高效且可持续的薄膜光伏技术日益需要兼具强光吸收能力与地球储量丰富、环境友好组分的吸收层材料。Cu2NiGeS4（CNGS）因其良好的光电特性和高吸收系数而成为一种有前景的四元硫族化物吸收层，但其光伏潜力仍相对未被充分探索，尤其是在与优化的电荷选择性层结合方面。在此，我们利用SCAPS-1D引入并全面研究了一种基于CNGS的太阳能电池架构，其中In2S3和MoTe2分别作为电子传输层和空穴传输层。对能带轮廓、电场、载流子分布以及产生-复合特性的分析揭示了异质结中载流子分离和提取的机制。对层厚度、掺杂浓度、体缺陷和界面缺陷密度、复合系数、寄生电阻、温度以及光照强度的系统优化，识别出了限制器件性能的关键因素。优化后的器件在AM1.5G光照、300 K条件下，预计可实现28.44%的功率转换效率（PCE），开路电压（VOC）为0.984 V，短路电流密度（JSC）为34.39 mA/cm²，填充因子（FF）为84.04%。该模拟效率超过了本研究中考虑的基于CNGS的太阳能电池先前报道的6.25%-21.17%范围。这些发现确立了In2S3/CNGS/MoTe2作为下一代薄膜光伏的有前景平台，并为吸收层优化、界面工程及未来实验实现提供了基于物理原理的设计指南。
英文摘要
The pursuit of efficient and sustainable thin-film photovoltaics increasingly demands absorber materials that combine strong optical absorption with earth-abundant and environmentally benign constituents. Cu2NiGeS4 (CNGS) has emerged as a promising quaternary chalcogenide absorber owing to its favorable optoelectronic properties and high absorption coefficient, yet its photovoltaic potential remains comparatively underexplored, particularly in conjunction with optimized charge-selective layers. Here, we introduce and comprehensively investigate an CNGS-based solar-cell architecture using SCAPS-1D, with In2S3 and MoTe2 serving as the electron and hole-transport layers respectively. The analysis of energy-band profiles, electric fields, carrier distributions, and generation-recombination characteristics reveals the mechanisms governing carrier separation and extraction across the heterojunctions. Systematic optimization of layer thickness, doping density, bulk and interface defect densities, recombination coefficients, parasitic resistances, temperature, and illumination intensity identifies the key factors limiting device performance. The optimized device is predicted to achieve a power conversion efficiency (PCE) of 28.44% with a open-circuit voltage (VOC) of 0.984 V, short-circuit current density (JSC) of 34.39 mA/cm2, and fill factor (FF) of 84.04%, under AM1.5G illumination at 300 K. This simulated efficiency exceeds the previously reported 6.25-21.17% range for CNGS-based solar cells considered in this study. The findings establish In2S3/CNGS/MoTe2 as a promising platform for next-generation thin-film photovoltaics and provide physically grounded design guidelines for absorber optimization, interface engineering, and future experimental realization.
