高效蓝光无铅钙钛矿Cs3Cu2I5的缺陷性能研究

Defect properties of lead-free perovskite Cs3Cu2I5 with highly efficient blue-emitting

目的 研究高效蓝光无铅钙钛矿Cs3Cu2I5的光电性质和缺陷特性。方法 采用基于密度泛函理论的第一性原理计算方法进行研究。结果与结论 Cs3Cu2I5的低对称性破坏了跃迁禁阻从而实现了跃迁的过程,这是因为Cs3Cu2I5具有较大的跃迁矩阵和较高的跃迁几率,从而增加了辐射复合的几率。Cs3Cu2I5良好的缺陷容忍度拓宽了其热弛豫和辐射复合的途径,从而实现了高效的蓝致发光效应。

Purposes-To study the photoelectric properties and defect characteristics of lead-free perovskite Cs3Cu2I5with highly efficient blue-emitting. Methods-The method based on first-principles calculations within the framework of density functional theory is employed. Results and Conclusions-Low symmetry of Cs3Cu2I5destroys the forbidden transition, thus realizing the transition process. This is because Cs3Cu2I5has the large transition matrix and high transition rate, which increase the radiative recombination probability. The good defect tolerance of Cs3Cu2I5broaden the path of thermal relaxation and radiative recombination, which realizes the highly efficient blue-emitting.