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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 Cs 2 NaCrCl 6. The study also focuses on the choice of the best materials for the electron transport layer (ETL) and the hole transport one (HTL) as well as the thickness of the perovskite semiconductor materials Cs 2 Na 1− x X x CrCl 6 (X = S and K). The results reveal that Cu 2 O and WS 2 are suitable materials for HTL and ETL layers, respectively. The optimal thickness of the perovskite semiconductor is equal to 2 μm. Under optimized conditions, the photovoltaic device power conversion efficiency (η) equals 15.01 % and 20.01 % by using Cs 2 Na 0.5 K 0.5 CrCl 6 with E g = 1.8 eV and Cs 2 NaCrCl 6 with E g = 1.6 eV as active layer, respectively. Therefore, the obtained photovoltaic cell model is (Cu 2 O / Cs 2 NaCrCl 6 / WS 2 /FTO), with an efficiency of η = 20.01 %. • New semiconductor perovskite Cs 2 Na 1− x X x CrCl 6 (X = S and K) with appropriate band gap have been found. • Studies of ETL, HTL and semiconductor perovskite thickness have been done. • The efficiency of designed photovoltaic cell (Cu 2 O ∕ Cs 2 NaCrCl 6 ∕ WS 2 ∕FTO) is η = 20.01 %. • Conception and modeling of photovoltaic cell is done by combining DFT and SCAPS. [ABSTRACT FROM AUTHOR]