Perovskites are a family of materials with unparalleled chemical and structural diversity that underpin a tremendous range of functionalities . 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  and optical properties  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 .
 Filip and Giustino, Proc. Natl. Acad. Sci., 115 (21), 5397-5402 (2018).
 Filip, Volonakis and Giustino, Handbook of Materials Modeling: Applications: Current and Emerging Materials, Springer International Publishing, 1-30 (2018).
 Filip, Haber and Neaton, In preparation (2019)
 Volonakis, Filip, Haghighirad, Sakai, Wenger, Snaith and Giustino, J. Phys. Chem. Lett. 7 (7) 1254-1259 (2016).
 Filip, Hillman, Haghighirad, Snaith and Giustino, J. Phys. Chem. Lett. 7 (13), 4554-4562 (2016).
 Biega, Filip, Leppert and Neaton, In Preparation (2019)