Exploring Epitaxial Structures for Electrically Pumped Perovskite Lasers: A Study of CsPb(Br,I)3 Based on the Ab Initio Bethe–Salpeter Equation

Halide perovskites are widely used as components of electronic and optoelectronic devices such as solar cells, light-emitting diodes (LEDs), optically pumped lasers, field-effect transistors, photodetectors, and γ-detectors. Despite this wide range of applications, the construction of an electrically pumped perovskite laser remains challenging. In this paper, we numerically justify that mixing two perovskite compounds with different halide elements can lead to optical properties suitable for electrical pumping. As a reference, the chosen model material was CsPbBr3, whose performance as a part of lasers has been widely recognised, with some Br atoms substituted by I at specific sites. In particular, a strong enhancement of the low-energy absorption peaks has been obtained using the ab initio Bethe–Salpeter equation. Based on these results, we propose specific architectures of ordered doping that could be realised by epitaxial growth. Efficient light emission from the bottom of the conduction band is expected.