Vision Major Achievements Major Achievements Significance and Impact CCDM Overview: Uncovering the Potential of 2D and Layered Materials John Perdew, Eric Borguet, Maria Iavarone, Dan Strongin, Mike Zdilla (Temple University) Center for Computational Design of Functional Layered Materials 35 published, 7 submitted, 10 in preparation) Vision Major Achievements Major Achievements Tuning catalytic efficiency of layered MnO2, birnessite SCAN meta-GGA and SCAN+rVV10, new most Accurate and efficient density functional Design, synthesize, and characterize new or defect-engineered layered materials  Tailor desired functionalities for applications  to clean-energy production (solar cells and catalysts to split water for hydrogen fuel) Unique feature : inclusion of fundamental theoretical research Computationally driven discoveries of new materials   Mechanistic insight: Cu incorporation lowers charge transfer resistance of electrocatalyst. SCAN: best overall performances on diversely bonded materials (covalent, metallic, ionic, hydrogen and van der Waals bond) with same (or better) computational efficiency as best DF for a given application SCAN+rVV10: only density functional which reproduces RPA inter-layer binding energies, Best existing DF for 2D layered materials Significance and Impact SCAN & SCAN+rVV10 are expected to have broad impact on materials science plus other wide-ranging materials-by-design and Materials Genome initiatives New insights into the materials-by-design problem (bending materials), applications in electronics and clean energy Innovative materials (Cu/birnessite) for clean-energy technologies Thrusts and Crosscutting Fora Bending: new control parameter for designing functional 2D materials Goals for the Next Two Years Self-interaction correction to SCAN for strongly-correlated electron systems High throughput search of layered materials for energy applications (water splitting, spintronics)with SCAN+rVV10 Theoretically predict films for synthesis and experimental characterization, and CDW in TiSe2 Develop methods to increase activity of few- layered materials for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) Explore role of electronic doping, defects and disorder on physical properties of few-layered materials Major Achievements Highly non-uniform strain induces significant changes in electronic structure and effective masses of carriers. Appearance of in-gap states and transition between direct and indirect band gaps. Topological and spin-polarization properties in transition metal dichalcogenide ultrathin films Commensurate CDW in few layers of TiSe2 HAADF Ti Se Composite 100 010 110 a c d b TEM SAED (RT) TEM SAED (89K) STEM HAADF (RT) PI Collaborative Publications 2 years before EFRC 18 months of EFRC Spin polarization, electronic structures and topological properties, including strains, substrates and passivations for groups III-IV Robust basis to design films with overlayers and adsorbates for spintronics and water splitting First observation of charge density waves in TiSe2 by TEM 15 Publications 21 Manuscripts out of 52 This work was supported as part of the CCDM, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science under Award #DE-SC0012575