Performance Enhancement of Lead‐free AgBiS 2 –ZnS–ZnSe Dual Shell Quantum Dot Solar Cells Through Transport Layer Engineering and Device Optimization

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Abstract
Lead‐free quantum dot solar cells (QDSCs) have emerged as promising alternatives to conventional photovoltaics owing to their low toxicity and tunable optoelectronic properties. This study presents a comprehensive numerical investigation of AgBiS 2 ‐ZnS‐ZnSe dual‐shell quantum dot solar cell using the SCAPS‐1D simulator. The proposed device architecture comprises ITO/WS 2 /AgBiS 2 ‐ZnS‐ZnSe/CuSCN/back metal, where WS 2 and CuSCN function as the electron and hole transport layers, respectively. Various hole and electron transport materials were systematically evaluated to identify the optimum charge transport configuration. The influences of absorber thickness, acceptor concentration, bulk defect density, transport layer thickness, doping concentration, defect density, and operating temperature on device performance were thoroughly examined. The optimized absorber thickness of 0.4 µm, acceptor concentration of 10 17 cm −3 , and defect density of 10 13 cm −3 provided an excellent balance between light absorption and charge collection. Optimized WS 2 and CuSCN transport layers effectively improved carrier extraction while minimizing interfacial recombination. The optimized device achieved a V oc of 1.07 V, J sc of 32.66 mA cm −2 , FF of 84.93%, and a maximum PCE of 29.95% at 300 K. Moreover, the device retained over 26% efficiency at 400 K, demonstrating excellent thermal stability and strong potential for sustainable, high‐performance lead‐free photovoltaics.

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