Optoelectronic Properties of Hybrid Halide Perovskites from First Principles

Perovskites are a family of materials with unparalleled chemical and structural diversity that underpin a tremendous range of functionalities [1]. Their versatility often pushes the boundaries of chemical intuition, but also promises immense opportunity for materials design and discovery. In particular, organic-inorganic metal-halide perovskites have recently emerged as one of the most important classes of photovoltaic materials, with perovskite solar cells reaching power conversion efficiencies that are fast approaching the Shockley- Queisser limit. In this talk, I will show how insight from first principles computational modeling studies has not only led to a better understanding of fundamental optoelectronic properties of organic-inorganic halide perovskites, but also to the design and discovery of novel perovskite semiconductors. In my talk I will focus on the organic-inorganic lead-halide perovskite family and present recent work on the electronic [2] and optical properties [3] of this class of materials. Furthermore, I will present on the computationally led design and discovery [4,5] of lead-free halide double perovskite semiconductors, Cs2BB’X6, and discuss recent progress on understanding the optical properties of this new family of materials [6].

Speaker: Marina Filip, Lawrence Berkeley National Lab