Abstract

The photoelectric performance of double perovskites is relatively poor compared to traditional perovskite materials, constructing heterojunctions to improve its optoelectronic properties is an effective strategy for designing high-performance double perovskite optoelectronic applications. In this study, we undertook a comprehensive investigation into the electronic and optical characteristics of Cs2AgInCl6/janus transition-metal dichalcogenides (J-TMDs) heterojunctions based on density functional theory (DFT) calculations. Our findings reveal that the construction of van der Waals heterojunctions is only feasible when the Cs-Cl (001) surface of the double perovskite comes into contact with J-TMDs. The nature of the heterojunction formed between Cs2AgInCl6 Cs-Cl surface and J-TMDs (MXY) relies on the disparity in atomic numbers between X and Y, thereby influencing the charge transfer and interface interaction. Moreover, the Cs-Cl/WXY heterojunction exhibits the most promising features for optoelectronic applications due to its lower effective mass and lower exciton binding energy. The optical absorption coefficients of Cs-Cl/J-TMDs heterojunctions surpass those of corresponding Cs2AgInCl6 monolayers, signifying their potential utility in solar cells. Additionally, we computed the power conversion efficiency (PCE) of Cs2AgInCl6/MXY heterojunctions and found that the Cs-Cl/WSeTe-Se heterojunction demonstrates the highest PCE (11.25 %) among all Cs2AgInCl6/MXY heterojunctions, positioning it as a promising material for photovoltaic applications. These results provide valuable insights into the design and optimization of Cs2AgInCl6/MXY heterojunctions for the development of high-performance optoelectronic devices.

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