ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown
Published: March 25, 2025
Lead-free halide double perovskites (HDP) have attracted enormous attention in recent years due to their low toxicity, excellent stability, tunable optical properties, and extensive range of compositional possibilities they present. In the very broad HDP family, Ag-based materials are particular interest easy synthesis, stability light moisture, interesting especially form nanocrystals. Given large space, theoretical studies play a crucial role providing insights into most promising dopant possible defect interactions guide synthesis explain properties. this review, we discuss works on with an emphasis density functional theory (DFT) calculations. The computational methods tools evaluated, assessing relative strengths limitations ability clarify experimental results. We focus specifically how lattice defects influence structure properties HDP, including thermodynamic band gap tuning, photoluminescence.
Language: Английский