Towards High-Efficiency Solar Cells: Insights into AsNCa 3 Antiperovskite as Active Layer

TL;DR

This study explores the AsNCa3 antiperovskite's potential as an active layer in high-efficiency solar cells, demonstrating a maximum PCE of 31.2% and stability across different phases, making it a promising photovoltaic material.

Contribution

It provides a comprehensive analysis of AsNCa3 antiperovskite's structural, electronic, and optical properties, highlighting its high efficiency and stability for solar cell applications.

Findings

Maximum PCE of 31.2% using SLME formalism

All stable phases have a band gap around 1.3 eV

PCE remains stable across structural phase changes

Abstract

Advances in photovoltaic technology are a viable route to contribute 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. 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 spectroscopiclimited maximum efficiency (SLME) formalism, which in this case reaches a maximum of 31.2%. All dynamically stable phases exhibit a band gap around 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 antiperovskites as promising candidates for high-efficiency photovoltaic applications. Notably, the PCE is only slightly changed by structural phase modification, suggesting that phase transitions induced by environmental conditions during device operation might not compromise device performance.