<p>Double-perovskite Cs<sub>2</sub>AgBi<sub>1−<i>y</i></sub>Sb<sub>y</sub>Br<sub>6</sub> is a promising lead-free material for solar cells, owing to its compositionally tunable bandgap and robust stability in humid, ambient conditions. However, its power conversion efficiency remains lower than that of conventional lead-based perovskites. In this study, we systematically investigate strategies for efficiency enhancement in indium tin oxide (ITO)/TiO<sub>2</sub>/Cs<sub>2</sub>AgBi<sub>1−<i>y</i></sub>Sb<sub>y</sub>Br<sub>6</sub>/CuSbS<sub>2</sub>/Au solar cell devices using SCAPS-1D simulations. Two principal approaches are pursued: the optimization of charge transport materials and the engineering of graded light absorber layers. For the first approach, we examine 17 candidate materials—eight electron transport layers (TiO<sub>2</sub>, ZnO, WS<sub>2</sub>, SnS<sub>2</sub>, SnO<sub>2</sub>, indium gallium zinc oxide [IGZO], CeO, and AlZnO) and nine hole transport layers (Spiro-OMeTAD, CuSbS<sub>2</sub>, CuO, CuI, MoO<sub>3</sub>, copper ferrite tin sulfide [CFTS], NiO, CuSCN, and Cu<sub>2</sub>O)—identifying TiO<sub>2</sub> and CuSbS<sub>2</sub> as the most effective for electron and hole transport, respectively. For the second approach, we compare non-graded, linearly graded, and parabolically graded Cs<sub>2</sub>AgBi<sub>1−<i>y</i></sub>Sb<sub>y</sub>Br<sub>6</sub> absorber configurations. Under simulated conditions of bulk defect density of 10<sup>15</sup>&#xa0;cm<sup>−3</sup>, interface defect density of 10<sup>14</sup>&#xa0;cm<sup>−2</sup>, temperature of 300&#xa0;K, and series/shunt resistance of 2 Ω·cm<sup>−2</sup> and 10<sup>4</sup> Ω·cm<sup>−2</sup>, the linearly graded device achieves short-circuit current of 14.15 mA cm<sup>−2</sup>, open-circuit voltage of 1.48&#xa0;V, fill factor of 88.66%, and efficiency of 18.61%, while the non-graded device yields 10.13 mA cm<sup>−2</sup>, 1.59&#xa0;V, 87.90%, and 14.24%, and the parabolically graded device delivers 13.48 mA cm<sup>−2</sup>, 1.48&#xa0;V, 88.89%, and 17.77%, respectively. Notably, as the temperature decreases from 600&#xa0;K to 200&#xa0;K, the efficiency of the linearly graded device increases from 10% to 20.6%. This study advances the understanding and performance of double-perovskite-based solar cells.</p> Graphical Abstract <p></p>

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Theoretical Exploration of 18.6% Efficient Graded Cs2AgBi1−ySbyBr6 Perovskite Solar Cell Using SCAPS-1D

  • Deboraj Muchahary,
  • Om Prakash Chandrakar,
  • Mukesh Bharadwaj

摘要

Double-perovskite Cs2AgBi1−ySbyBr6 is a promising lead-free material for solar cells, owing to its compositionally tunable bandgap and robust stability in humid, ambient conditions. However, its power conversion efficiency remains lower than that of conventional lead-based perovskites. In this study, we systematically investigate strategies for efficiency enhancement in indium tin oxide (ITO)/TiO2/Cs2AgBi1−ySbyBr6/CuSbS2/Au solar cell devices using SCAPS-1D simulations. Two principal approaches are pursued: the optimization of charge transport materials and the engineering of graded light absorber layers. For the first approach, we examine 17 candidate materials—eight electron transport layers (TiO2, ZnO, WS2, SnS2, SnO2, indium gallium zinc oxide [IGZO], CeO, and AlZnO) and nine hole transport layers (Spiro-OMeTAD, CuSbS2, CuO, CuI, MoO3, copper ferrite tin sulfide [CFTS], NiO, CuSCN, and Cu2O)—identifying TiO2 and CuSbS2 as the most effective for electron and hole transport, respectively. For the second approach, we compare non-graded, linearly graded, and parabolically graded Cs2AgBi1−ySbyBr6 absorber configurations. Under simulated conditions of bulk defect density of 1015 cm−3, interface defect density of 1014 cm−2, temperature of 300 K, and series/shunt resistance of 2 Ω·cm−2 and 104 Ω·cm−2, the linearly graded device achieves short-circuit current of 14.15 mA cm−2, open-circuit voltage of 1.48 V, fill factor of 88.66%, and efficiency of 18.61%, while the non-graded device yields 10.13 mA cm−2, 1.59 V, 87.90%, and 14.24%, and the parabolically graded device delivers 13.48 mA cm−2, 1.48 V, 88.89%, and 17.77%, respectively. Notably, as the temperature decreases from 600 K to 200 K, the efficiency of the linearly graded device increases from 10% to 20.6%. This study advances the understanding and performance of double-perovskite-based solar cells.

Graphical Abstract