Numerical simulation of Cs2AgBiBr6-based perovskite solar cell with ZnO nanorod and P3HT as the charge transport layers

Highlights: • Cs2AgBiBr6 PSC with ZnO-NR ETL and P3HT HTL has 600 nm optimum absorber thickness. • The optimum electron affinities were 3.3 eV for the HTL and 4.6 eV for the ETL. • The modulation of hole mobility was less impactful for P3HT at its higher Na. • The optimum back contact work function was 5.2 eV and absorber Nt was 1E15 cm-3. • Replacing P3HT with Cu2O as the HTL increased the PCE by 0.68% in magnitude. We carried out simulative investigations on a non-toxic, lead-free perovskite solar cell (PSC), where Cs₂AgBiBr₆, P3HT, ZnO nanorod, and C were utilized as the absorber layer, hole transport layer, electron transport layer, and back contact, respectively. At 600 nm optimum absorber thickness, the device achieved a maximum power conversion efficiency of 4.48%. The PSC operated optimally when the electron affinities were set at 3.3 eV and 4.6 eV for P3HT and ZnO nanorod, respectively. Moreover, the hole mobility and acceptor concentration of P3HT should be weighed during the choosing of appropriate doping additives and doping levels. Besides, the optimum back contact work function and absorber defect density were found to be 5.2 eV and 10¹⁵ cm⁻³, respectively. We also observed the effect of radiative recombination rates and different charge transport layers on the device's performance. Overall, this study's simulation results will provide insightful guidance towards fabricating an environmentally benign PSC.