Exploring the Potential of MXene Contacts on Wide‐Bandgap Dion–Jacobson Perovskite Solar Cell: A Numerical Study
Shivani Gohri, Jaya Madan, Rahul Pandey
Abstract
The stability and performance challenges in conventional 3D perovskite solar cells (PSCs), attributed to perovskite structure and transport layers, prompt the exploration of 2D perovskites. However, the presence of transport layers and conventional contacts is still challenging as it creates interface defects and pinholes. In this study, a new transport‐layer‐free device structure, i.e., MXene–2D perovskites–MXene‐based metal–semiconductor–metal PSCs, is introduced to resolve the stability‐ and performance‐related issues. The proposed solar cell incorporates PeDAMAPb 2 I 7 as the absorber layer and MXenes (Hf 2 NF 2 /Ta 4 C 3 F 2 ) as electrodes. The Dion–Jacobson perovskites solar cell is also investigated for optimum thickness and defect tolerance level of PeDAMAPb 2 I 7 . In the results, it is indicated that the device delivered the maximum efficiency of 5.63% at a 500 nm thick absorber layer with a defect density of 1 × 10 13 cm −3 . Further, the quest to find suitable MXene contact for electron extraction is met by analyzing the proposed solar cell with nine different MXene layers (Hf 2 NF 2 , Hf 2 CF 2 , Zr 2 NF 2 , Ta 2 CF 2 , Ti 4 C 3 , Ti 3 C 2 , Zr 2 C, Sc 2 C, Ti 2 C). In the results, it is indicated that Hf 2 NF 2 has a 3.2 eV work function, making it the optimal choice, achieving 5.63% efficiency.