Performance optimization of Cs <sub>2</sub> AgInBr <sub>6</sub> -based inorganic perovskite solar cells via hole transport layer engineering: A SCAPS-1D simulation study
Zhiyong Chen, Shubo Cheng, Mengsi Liu, Boxun Li, Chaojun Tang, Fan Gao
Abstract
This study systematically explored the impact of four HTL materials (CuI, Se-Te:Cu 2 O, Cu 2 O, and CuSCN) on the performance of Cs 2 AgInBr 6 -based inorganic perovskite solar cells based on the SCAPS-1D simulation platform. The J–V characteristics, energy band alignment (CBO/VBO) and carrier dynamics were deeply analyzed by constructing the n–i–p device structure (Glass/ITO/ZnSe/Cs 2 AgInBr 6 /HTL/Au). The study found that Se-Te:Cu 2 O aligns with the optimized energy band ([Formula: see text] [Formula: see text]eV, [Formula: see text]) due to its high hole mobility (1297[Formula: see text]cm 2 /Vs) and shows optimal performance, and its physical mechanism is as follows: a moderate CBO forms a “spike-type” energy band structure, which effectively blocks electron return while avoiding excessively high interface potential barriers; a slightly positive value of VBO promotes the efficient injection of holes from the perovskite layer to the HTL under the action of the built-in electric field. The high hole mobility significantly shortens the carrier transit time and reduces the body recombination probability, while good band alignment enhances the built-in electric field and thereby increases [Formula: see text]. Thickness optimization shows that the 600[Formula: see text]nm perovskite layer and 200[Formula: see text]nm HTL can achieve the best balance of light absorption and recombination loss, ultimately achieving a device efficiency of 26.30%. This study reveals the selection mechanism of HTL materials from the physical nature of carrier transport and recombination and provides a theoretical basis for interface engineering of high-performance inorganic perovskite batteries.