IMX Seminar Series - Computational engineering of halide perovskites

During the past decade halide peroskites have revolutionized research on solar photovoltaics. With a solar-to-electricity power conversion efficiency above 25%, halide perovskites are the first solution-processable technology to rival silicon photovoltaics. In this talk I will discuss how computational materials research and atomic-scale quantum simulations can contribute to this vast and exciting field by shedding light onto the microscopic mechanisms that underpin the operation of perovskite-based devices. In the first part of the talk I will discuss our work on the charge transport properties of these systems. I will show that understanding transport phenomena in perovskites requires a detailed characterization of the electronic structure, the lattice dynamics, and the electron-vibration couplings using quantum-mechanical calculations and state-of-the-art experimental spectroscopy. In the second part of the talk I will discuss the computational design and the experimental realization of new halide perovskites. I will illustrate successful strategies for the computational design of new perovskites and double perovskites using combinatorial chemistry and geometric descriptors. I will show how these approaches, when integrated with experimental synthesis and characterization, can deliver new materials with high potential in photovoltaics and lighting technology. Finally, I will argue that only a small subset of all possible perovskites is currently known, and much work is still needed to discover new materials of this family and to explore their technological uses.
Bio: Feliciano Giustino is the W. A. Tex Moncrief Chair in Quantum Materials Engineering and Professor of Physics at the University of Texas, Austin. He earned his Ph.D. in Physics at the Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland, and held a post-doctoral appointment at the University of California, Berkeley. Prior to joining the University of Texas he spent over a decade at the University of Oxford as Professor of Materials Science, and one year at Cornell University as the Mary Shepard B. Upson Visiting Professor in Engineering. He is the recipient of a Leverhulme Research Leadership Award and a Fellow of the American Physical Society. Giustino specializes in electronic structure theory, high-performance computing, and the atomic-scale design of advanced materials using quantum mechanics. He is author of 150+ scientific publications and one book on density-functional theory published by Oxford University Press. He initiated the open-source software project EPW for ab initio calculations of electron-phonon interactions, which is regularly used by research groups around the world.