Metal organic framework derived NiO nanoparticles for application as a hole transport layer in perovskite solar cells

NiO as a hole transport layer (HTL) has gained a lot of research interest in perovskite solar cells (PSCs), owing to its high optical transmittance, high power conversion efficiency, wide band-gap and ease of fabrication. In this work, four different nickel based-metal organic frameworks (MOFs) using 1,3,5-benzenetricarboxylic acid (BTC), terephthalic acid (TPA), 2-aminoterephthalic acid (ATPA), and 2,5-dihydroxyterephthalic acid (DHTPA) ligands respectively, have been employed as precursors to synthesize NiO NPs. The employment of different ligands was found to result in NiO NPs with different structural, optical and morphological properties. The impact of calcination temperatures of the MOFs was also studied and according to field emission scanning electron microscopy (FESEM), all MOF-derived NiO NPs exhibited lower particle size at lower calcination temperature. Upon optimization, Ni-TPA MOF derived NiO NPs calcined at 600 °C were identified to be the best for hole transport layer application. To explore the photovoltaic performance, these NiO NPs have been fabricated as a thin film and its structural, optical and electrical characteristics were analyzed. According to the findings, the band energy gap (E _g) of the fabricated thin film has been found to be 3.25 eV and the carrier concentration, hole mobility and resistivity were also measured to be 6.8 × 10¹⁴ cm^-3; 4.7 × 10¹⁴ Ω cm and 2.0 cm² V^-1 s^-1, respectively. Finally, a numerical simulation was conducted using SCAPS-1D incorporating the optical and electrical parameters from the thin film analysis. FTO/TiO₂/CsPbBr₃/NiO /C has been utilized as the device configuration which recorded an efficiency of 13.9% with V _oc of 1.89 V, J _sc of 11.07 mA cm^-2, and FF of 66.6%.