Engineering the active layer of lead-free perovskite (CH₃NH₃SnI₃) solar cells using numerical simulation

Abstract

We conduct a thorough numerical simulation to examine the impact of the thickness, defect density, and doping density of the active layer on the photovoltaic performance of the lead-free CH3NH3SnI3 perovskite solar cell (PSC). We observe that increasing the thickness of the active layer initially from 100 nm to 400 nm improved the power conversion efficiency (PCE) from 10.4% to 11.6%. However, further increasing the thickness to 800 nm resulted in a slight decline in PCE to 11.1%. This unexpected trend can be attributed to the high carrier mobility of charges in the CH3NH3SnI3 perovskite, which enables fast extraction of charge carriers, offsetting losses due to charge recombination. Increasing active layer trap density substantially declines the PCE from 11.5% at 1014 cm-3 to 7.5% at 1018 cm-3, as a result of the noticeable drop in open-circuit voltage (VOC) and fill factor (FF) with a growing defect density due to the enhancement in trap-assisted recombination. This is backed by a striking reduction in the shunt resistance upon increasing the defect density. Raising the active layer doping firstly enhances the PCE, reaching a peak value of 12.5% at the active layer doping density of 1017 cm-3, after which the PCE decreases as the doping density continues to increase. We explain these observations by energy level diagrams deduced at various doping levels.