Performance analysis of un-doped and doped titania (TiO2) as an electron transport layer (ETL) for perovskite solar cells

Context Density functional theory (DFT) calculations are carried out on pure and doped rutile TiO2. The bandgap (E-g)for pristine, S-doped, Fe-doped, and Fe/S co-doped materials is direct, with values of 2.98 eV, 2.18 eV, 1.58 eV, and 1.40eV. The effective mass of charge carriers (m*) and ratio of effective masses of holes to effective masses of electrons (R)are also investigated, and it is discovered that Fe/S co-doped materials have the lowest charge carrier recombination rate.The Fe/S co-doped material has the highest epsilon(omega).alpha(omega)of doped materials shifted into the visible range. Due to the high dopant concentration in Fe and Fe/S-doped cases, the Egis lowered to a relatively small value; hence, only pristine and S-doped materials are verified as electron transport layer (ETL). A solar cell device analysis employing pure and S-dopedrutile TiO2as ETL is completed using DFT-derived parameters in SCAPS-1D modeling software for the first time. For the optimized solar cells, current-voltage (IV) characteristics, quantum efficiency (QE), capacitance-voltage (CV) characteristics, and capacitance-frequency (Cf) characteristics are provided. The aim of the present study is to improve efficiency of perovskite solar cell by doping as well as to improve accuracy of simulation by applying DFT extracted parameters as input. From the analysis, improvement is found in efficiency of doped TiO2 compared to un-doped TiO2. The efficiency of the PSC with S-doped ETL is 1.418% higher than the PSC with un-doped ETL. Method Quantum wise Automistic Tool Kit (ATK) is used to extract DFT parameters. Using these DFT parameters as input in SCAPS-1D (Solar Cell Capacitance Simulator), solar cells for doped and un-doped material are simulated. The density functional theory (DFT)-based orthogonalized linear combination of atomic orbital (OLCAO) technique is used. Structural optimization is done using the LBFGS (Limited-memory Broyden-Fletcher-Goldfarb-Shanno). PBESol-GGA(Perdew-Burke-Ernzerhof solid-generalized gradient approximation) is applied as exchange correlation for calculating structural parameters, while MGGA-TB09 (meta-generalized gradient approximation-Tran and Blaha) is applied as exchangecorrelation for calculating optical and electronic properties