Anion Induced Bottom Surface Passivation for High Performance Perovskite Solar Cell

Abstract

Surface passivation is a promising technique to improve the power conversion efficiency (PCE) and stability of perovskite solar cells (PSCs). Upper surface passivation has been widely used to passivate surface traps which are responsible for interfacial recombination loss. The bottom surface (or substrate) passivation has also been studied using similar additives but with lesser improvement. Here we investigated the passivation effect of SnO 2 substrates by two potassium salts with different functional sulfate anions namely K-FSI, and K-OTf. From calculation and experimental data, we found that anions play three roles in the substrate passiviation: removal of the hydroxyl group on SnO 2 substrates, improving perovskite crystallinity, and promoting electron extraction. The OTf - anion is found more effective than FSI - due to its larger adsorption energy on SnO 2 substrate. K-OTf passivation also improve interfacial contact and energy level alignment but K-FSI passivation induced an upward band bending from workfunction mismatch. As a result, K-FSI salts passivation only slightly increase the PCE from 21.00% to 21.86% , while the K-OTf further increases PCE to 22.33%. Our study suggests a viable method on bottom surface passivation by the selection a proper combination of anions and cations.

Keywords: perovskite solar cell, anion passivation, crystallinity improvement, interfacial modification, bottom surface, density functional theory