Unveiling the impact of Se based HTM on BaZrSe3 perovskites solar cell and improving the theoretical efficiency above 32%

In light of growing global energy demands and the environmental challenges posed by fossil fuels, this study investigates the efficiency improvement of BaZrSe₃-based perovskite solar cells (PSCs) through the application of selenium (Se)-based hole transport materials (HTMs). Chalcogenide perovskites, such as BaZrSe₃, present a viable alternative to conventional photovoltaic materials that are often toxic and scarce. Using SCAPS-1D simulations, we modeled and analyzed the photovoltaic performance of PSCs incorporating different Se-based HTMs, including GeSe, MoSe₂, Sb₂Se₃, and SnSe. The results show that integrating SnSe as the HTM significantly enhances power conversion efficiency (PCE), reaching a theoretical maximum of 32.20%. In contrast, BaZrSe₃-based PSCs without HTMs (FTO/CdS/BaZrSe₃/Au) achieved a PCE of 23.63%. The performance boost is attributed to better band alignment, improved carrier transport, and reduced recombination losses enabled by the SnSe layer. This study underscores the potential of Se-based HTMs in advancing BaZrSe₃-based PSCs, paving the way for sustainable and highly efficient photovoltaic technologies.