Abstract
Here, several materials such as CuAlTe 2 , CuSeCN, V 2 O 5 , Cu x S, CdSe, SnS 2 , ZnS, ZnO, and MoSe 2 are investigated as potential hole/electron transfer layers (HTL/ETLs) in MAPbI 3 -based perovskite solar cells (PSCs) by the numerical simulation. The potential HTLs are studied while the ETL is TiO 2 , and on the other hand, Spiro-MeOTAD HTL is utilized for the potential ETLs. The devices’ performance is also investigated by optimizing the absorber thickness, doping density as well as defect density of the absorber and the interface layers. The results show that CuAlTe 2 HTL and ZnS ETL are the most suitable materials with the highest power conversion efficiencies ( PCEs ) of 20.19% and 19.41% by applying optimal thicknesses, respectively. Finally, under the optimized condition, a high PCE of 20.97% is obtained for the FTO/ZnS ETL/MAPbI 3 /CuAlTe 2 HTL/Au PSC, proposing this structure as an excellent configuration for thin film solar cells. •Several potential Electron/Hole Transfer Materials (ETMs/HTLs) such as CuAlTe 2 , CuSeCN, V 2 O 5 , Cu x S, CdSe, SnS 2 and MoSe 2 have been investigated by the numerical solution for the first time. •To the best of our knowledge, CuAlTe 2 material is introduced as a high-performance HTM in thin film PSCs for the first time. •The effect of absorber thickness, defect density of absorber and interface layers, and doping concentration of HTMs/ETMs on the solar cells' performance have been studied. •The effect of Conduction band offset (CBO) and Valence band offset (VBO) on the solar cells' performance have been investigated for different ETLs and HTLs. • The novel CuAlTe 2 HTL exhibits a high Power Conversion Efficiency (PCE) of 20.19% after the optimization when using TiO 2 as ETL. •A new Perovskite Solar Cell (PSC) device based on FTO/ZnS (ETL)/MAPbI 3 /CuAlTe 2 (HTL)/Au is introduced and a high PCE of 20.97% is obtained, proposing this structure as an excellent configuration for thin film PSCs.
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