Review on Theoretical Exploration of Low-Dimensional Anti-Perovskite Nanostructures and Their Stability

Abstract

Low-dimensional anti-perovskite nanostructures are turning heads as an intriguing group of materials, thanks to their unique lattice structure where the roles of cations and anions are flipped compared to your typical perovskites. This twist in structure, combined with their reduced dimensions, gives rise to remarkable physical properties such as quantum confinement effects, adjustable bandgaps, improved thermoelectric performance, and fascinating topological electronic states. Thanks to theoretical and computational techniques like density functional theory (DFT) and ab initio molecular dynamics (AIMD), we've gained a thorough understanding of their structural, electronic, magnetic, and thermal stability. Nanostructures like monolayers, nanowires, and compound heterostructures such as Ca₃BiP and Cu₃SnN hold enormous potential for various applications, from thermoelectrics and spintronics to quantum computing and catalysis. However, despite significant progress in theory, we still face hurdles in synthesizing and ensuring the stability of these materials. This review brings together our current theoretical insights and points to future directions for incorporating these cutting-edge materials into functional devices.