Relative straggle of sputtering parameters as a potential measure of power conversion efficiency of Perovskite materials

Abstract The growing demand for electricity necessitates the development of time-efficient computational methods in search of better solar energy-harvesting materials. One challenge has been ways to improve the power conversion efficiencies (PCEs) of potential harvesters.In this paper, an ion sputtering approach was used to study the problem of estimation of the power conversion efficiencies (PCEs) of perovskite solar device materials through their surface sputtering signatures. This rests on a hypothesis that the similarity between the phenomenon of photon excitation from light-sensitive absorbers, leading to electricity generation, and ejection of energetic particles from sputtered surfaces, could be exploited to estimate PCE. Hence, a Monte Carlo (MC) simulation of the sputtering of surfaces of perovskite materials with energetic ions was performed; and a number of quantities that could be used for the estimation of PCE were calculated. The results indicated that the relative straggle of surface sputtering parameters of the materials could be an effective measure of the theoretical maximum power conversion efficiencies of these materials. In particular, the relative straggle of the projected range of the ions in the respective materials was found to be close to reported experimental results of PCEs in the literature.