Performance analysis of lead-free halide double perovskite-based photovoltaic devices for solar cell conception

The conception and modeling of a photovoltaic cell are done by combining the density functional theory (DFT) and solar cell capacitance simulator (SCAPS). The search for new lead-free halide semiconductor perovskite materials with an appropriate band gap, which can be used as good absorbers of solar radiation in the studied photovoltaic cell, is realized by substituting a percentage of sodium (Na) with potassium (K) and sulphur (S) in the double perovskite Cs2NaCrCl6. The study also focuses on the choice of the best ma-terials for the electron transport layer (ETL) and the hole transport one (HTL) as well as the thickness of the perovskite semiconductor materials Cs2Na1-xXxCrCl6 (X = S and K). The results reveal that Cu2O and WS2 are suitable materials for HTL and ETL layers, respectively. The optimal thickness of the perovskite semi-conductor is equal to 2 mu m. Under optimized conditions, the photovoltaic device power conversion efficiency (eta) equals 15.01 % and 20.01 % by using Cs2Na0.5K0.5CrCl6 with E-g = 1.8eV and Cs2NaCrCl6 with E-g = 1.6eV as active layer, respectively. Therefore, the obtained photovoltaic cell model is (Cu2O/Cs2NaCrCl6/WS2/FTO), with an efficiency of eta = 20.01 %. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

The conception and modeling of a photovoltaic cell were achieved by combining density functional theory and solar cell capacitance simulator. The study focused on the search for lead-free halide semiconductor perovskite materials, the choice of appropriate materials for the electron and hole transport layers, and the optimal thickness of the perovskite semiconductor. The results showed a high power conversion efficiency under optimized conditions, with Cu2O and WS2 as suitable materials for the transport layers and a perovskite thickness of 2 μm. The obtained photovoltaic cell model had an efficiency of 20.01%.