Toward High-Efficiency Solar Cells: Insights into AsNCa$_3$ Antiperovskite as an Active Layer

Advances in photovoltaic technology are a viable route for contributing to cleaner and more sustainable energy solutions, placing perovskite-based materials among the best candidates for solar energy conversion. However, some challenges must be addressed to enhance their performance and stability. Herein, we report an investigation of the AsNCa3 antiperovskite system for its potential in photovoltaic devices, using the density functional theory with semilocal and hybrid exchange-correlation functionals. We consider eight distinct crystalline phases, their structural parameters, dynamical stability, and electronic and optical properties. Furthermore, we consider each structural phase's contributions to solar harvesting efficiency by calculating the power conversion efficiency (PCE) using the spectroscopic limited maximum efficiency formalism, which in this case reaches a maximum of 31.2%. All dynamically stable phases exhibit a band gap around similar to 1.3 eV, which lies within the optimal range for single-junction solar cells and yields PCE values comparable to the theoretical maximum PCE for silicon. These results place AsNCa3 antiperovskite as promising candidate for high-efficiency photovoltaic applications. ... mehrNotably, the PCE is only slightly changed by structural phase modification, suggesting that phase transitions induced by environmental conditions during device operation might not compromise the device performance.