Optimization and Formulation of Different Hole‐Transporting Materials (HTMs) for the Performance of Eco‐Friendly Cs2TiBr6‐ Based Perovskite Solar Cells

Abstract

Lead‐based perovskite solar cells (PSCs) exhibit limited commercialization due to toxicity and stability issues. These problems may have a workable solution in Ti‐based all‐inorganic perovskite solar cells. A novel lead‐free compound Cs2TiBr6 based photovoltaic device is the present proposal in this study with a structure as FTO (fluorine‐doped tin oxide)/TiO2 (titanium oxide)/ Cs2TiBr6 (cesium titanium bromide)/ P3HT (poly3‐hexylthiophene)/Au (Gold) in an adjustment and construction of each layer using SCAPS‐1D (solar cell capacitance simulator) software for maximum power‐conversion efficiency. For the proposed solar cell, thorough adjustments of the thickness of the absorber layer, the defect density of the absorber layer, different hole transporting materials (HTMs), and the thickness of the hole transporting layer (HTL) are of the prime objectives. Experimentally development of fine MoO3 layer may explore the nature of theoretically HTL. Present work explores the formation of bound states of electron/polaron of as‐developed fine MoO3. For this reason, higher conductivity of MoO3 may interpret the conduction of holes. The results of the final optimized device module show a maximum power‐conversion efficiency of up to 17.68%. We consequently think that our findings may pave the way for the development of lead‐free, extremely efficient perovskite solar devices.