Theoretical Design of Tellurium-Based Two-Dimensional Perovskite Photovoltaic Materials.

In recent years, the photoelectric conversion efficiency of three-dimensional (3D) perovskites has seen significant improvements. However, the commercial application of 3D perovskites is hindered by stability issues and the toxicity of lead. Two-dimensional (2D) perovskites exhibit good stability but suffer from low efficiency. Designing efficient and stable lead-free 2D perovskite materials remains a crucial unsolved scientific challenge. This study, through structural prediction combined with first-principles calculations, successfully predicts a 2D perovskite, CsTeI. Theoretical calculations indicate that this compound possesses excellent stability and a theoretical efficiency of up to 29.3%, showing promise for successful application in thin-film solar cells. This research provides a new perspective for the design of efficient and stable lead-free 2D perovskites.