1. 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-SC