Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer

Abstract

In the present article, the detailed analyses of interface properties and device performance of inorganic perovskite CaMnO3-based buffer layer hybrid perovskite solar cell have been undertaken. Analyses are based on ab initio simulations and macroscopic modelling. A thorough study of electronic and optical properties and interface charge dynamics revealed that CaMnO3 presents a better candidate for the electron transport material in thin film hole transporting material free hybrid perovskite solar cells with the planar architecture than the most common anatase TiO2. This result is founded on the more appropriate band gap and better band alignment with the hybrid perovskite, leading to the faster charge carrier mobility, improved charge transfer and reduced exciton recombination. The results from theoretical simulations are justified by the solar cell model, which explored the basic cell characteristics and parameters: open circuit voltage, short circuit current, fill factor and efficiency, as the functions of cell performance factors, like defect density, diffusion length, absorber layer thickness and band offset. Our model suggests an unoptimized device with a photo-conversion efficiency of almost 10% for the low defect concentrations under 1015. With efficiency in the upper range for HTM free perovskite solar cells, we propose that the CaMnO3-based solar cell poses as an improvement upon the up to now most frequently used ones and provides important step toward their commercialisation.