In silico investigation of Ba-based ternary chalcogenides for photovoltaic applications

Abstract: In solar cells, the absorbers are the key components for capturing solar energy and converting photons into electron-hole pairs. The search for high-performance absorbers with advantageous characteristics is an ongoing task for researchers. In this work, we investigated promising and environmentally benign Ba-based ternary chalcogenides for photovoltaic applications. The total number of Ba-based ternary chalcogenides in the Materials Project database was found to be 279. Materials screening based on bandgap size and stability reduced the number of compounds to 19. The performance of an absorber depends on the charge carrier lifetime, which is controlled by non-radiative processes involving defects. Hence, we investigated the intrinsic defects and p-type dopability of the compounds. We identified two Ba-based compounds, namely \ch{BaCu2Se2} and \ch{ZrBaSe3}, as promising absorbers for single-junction and tandem cells and investigated them in detail.