The discovery and design of new complex functional materials -- and an understanding of their emergent phenomena and functional behavior in terms of their chemical composition and atomic-scale structure -- is a grand challenge. In this talk, I will describe a new pipeline that integrates high-throughput ab initio density functional theory calculations with high-throughput experiments to discover low-band-gap photoelectrocatalytic materials for the efficient generation of chemical fuels from sunlight. Our pipeline has led to the rapid identification of 12 ternary vanadate oxide photoelectrocatalysts for water oxidation, doubling the number of known photoanodes in the band gap range 1.2-2.8 eV, and establishing these vanadates as the most prolific class of photoanode materials for generation of chemical fuels from sunlight. Additionally, our calculations reveal new correlations between the VO4 structure motif, d electron configuration, and electronic band edge character of these oxides. Accordingly, I will discuss how this work could initiate a `genome' for photoanode materials and future applications of our high-throughput theory-experiment pipeline for materials discovery. At the end of the talk, I will discuss our current work on the discovery of two dimensional photocatalytic materials through the construction of a two-dimensional materials database.

Qimin Yan obtained his PhD in Materials in 2012 from the University of California, Santa Barbara, where he worked with Prof. Chris Van de Walle and Prof. Matthias Scheffler on the electronic structure and multi-scale modelling of group-III nitride semiconductors and optoelectronic devices. Since 2013, he has been a post-doctoral fellow working with Prof. Jeffrey Neaton at the Molecular Foundry, Lawrence Berkeley National Laboratory and the Department of Physics, University of California, Berkeley. His research at Berkeley was funded by the Materials Project and focused on developing and applying high-throughput computations and materials informatics to discover and design functional energy and quantum materials. In summer 2016, he joined the Department of Physics at Temple University as an assistant professor. His current research interest includes functional two dimensional materials, active machine learning for property prediction, and inorganic compounds for energy conversion.