揭示MgXS3（X = Ti、Zr、Hf）硫族钙钛矿光伏潜力的数值探索
Numerical exploration on unveiling the photovoltaic potential of MgXS3(X = Ti, Zr, Hf) chalcogenide perovskites
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中文总结 AI 辅助
研究无铅硫族钙钛矿MgXS3（X = Ti、Zr、Hf）在太阳能电池中的光伏潜力，通过3D有限元模拟分析其器件性能，研究多种因素影响，给出优化条件下不同成分器件的性能数据，证实其为有前景的无铅吸收材料并提供设计指导。
中文摘要 AI 辅助
无铅硫族钙钛矿为超越基于铅的钙钛矿太阳能电池（PSC）提供了一条无毒且热稳定的途径，但其在实际三维几何结构中的器件级行为仍未得到充分表征。在本工作中，我们研究了ZnSe/MgXS3（X = Ti、Zr、Hf）/Sb2S3太阳能电池结构，其中来自II-IV-VI硫族钙钛矿家族的MgXS3吸收层被用作吸收层。使用COMSOL Multiphysics中的3D有限元模拟对该器件进行分析，该模拟在AM 1.5G 1太阳光照下，遵循完全耦合的光-电-热框架，自洽地耦合光生、漂移-扩散载流子传输和热传递。对于每种吸收剂成分，系统地研究了吸收层厚度、掺杂和缺陷密度的影响，并量化了Sb2S3背表面场（BSF）层对载流子收集和光谱响应的贡献。在优化条件下，基于MgZrS3、MgTiS3、MgHfS3的器件实现的模拟功率转换效率（PCE）分别为28.18%、26.72%和28.16%。相应的开路电压（VOC）值分别为0.94 V、0.74 V和1.07 V，短路电流密度（JSC）值分别为34.46 mA/cm²、42.69 mA/cm²和29.89 mA/cm²，填充因子（FF）值分别为86.99%、84.58%和88.02%。耦合的电热模拟进一步揭示了超薄电池堆栈上存在小的空间不均匀稳态温度上升，主要由有源层内的非辐射复合和焦耳耗散控制。总体而言，这些结果证实了MgXS3（X = Ti、Zr、Hf）硫族钙钛矿是有前景的无铅吸收材料，并为实现高效、热稳定的三维器件架构提供了实用的设计指导。
英文摘要
Lead-free chalcogenide perovskites offer a nontoxic and thermally robust path beyond Pb-based perovskite solar cells (PSCs), but their device-level behavior in realistic three-dimensional geometries remains insufficiently characterized. In this work, we investigate ZnSe/MgXS3(X = Ti, Zr, Hf)/Sb2S3 solar cell architecture where MgXS3 absorbers from the II-IV-VI chalcogenide perovskite family is employed as the absorber layer. The device is analyzed using 3D finite-element simulations in COMSOL Multiphysics that self-consistently couple optical generation, drift-diffusion carrier transport, and heat transfer under AM 1.5G 1-sun illumination, following a fully coupled opto-electro-thermal framework. For each absorber composition, the impacts of absorber thickness, doping, and defect density are systematically investigated, and the contribution of an Sb2S3 back-surface-field (BSF) layer to carrier collection and spectral response is quantified. Under optimized conditions, MgZrS3, MgTiS3, MgHfS3-based devices achieves a simulated power conversion efficiency (PCE) of 28.18%, 26.72%, and 28.16%, respectively. The corresponding open-circuit voltage (VOC) values are 0.94 V, 0.74 V, and, 1.07 V while the short-circuit current density (JSC) values are 34.46 mA/cm2, 42.69 mA/cm2, and 29.89 mA/cm2, with fill factor (FF) values of 86.99%, 84.58%, and 88.02%, respectively. Coupled electro-thermal simulations further reveal a small spatially non-uniform steady-state temperature rise across the ultrathin cell stack, mainly governed by non-radiative recombination and Joule dissipation within the active layers. Overall, these results confirm MgXS3(X = Ti, Zr, Hf) chalcogenide perovskites as promising lead-free absorber materials and offer practical design guidance for achieving high-efficiency, thermally stable three-dimensional device architectures.
