Optoelectronic Properties of Hybrid Halide Perovskites from First Principles

Monday, September 9, 2019 - 2:30pm

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].

[1] Filip and Giustino, Proc.  Natl.  Acad.  Sci., 115 (21), 5397-5402 (2018).
[2] Filip, Volonakis and Giustino, Handbook of Materials Modeling: Applications: Current and Emerging Materials, Springer International Publishing, 1-30 (2018).
[3] Filip, Haber and Neaton, In preparation (2019)
[4] Volonakis, Filip, Haghighirad, Sakai, Wenger, Snaith and Giustino, J. Phys. Chem. Lett. 7 (7) 1254-1259 (2016).
[5] Filip, Hillman, Haghighirad, Snaith and Giustino, J. Phys. Chem. Lett. 7 (13), 4554-4562 (2016).
[6] Biega, Filip, Leppert and Neaton, In Preparation (2019)

3 Le Conte Hall
Molecular Foundry, Lawrence Berkeley National Lab, Department of Physics, University of California Berkeley