The Case for a Defect Genome Initiative

Abstract

The Materials Genome Initiative (MGI) has streamlined the materials discovery effort by leveraging generic traits of materials, with focus largely on perfect solids. Defects such as impurities and perturbations, however, drive many attractive functional properties of materials. The rich tapestry of charge, spin, and bonding states hosted by defects are not accessible to elements and perfect crystals, and defects can thus be viewed as another class of “elements” that lie beyond the periodic table. Accordingly, a Defect Genome Initiative (DGI) to accelerate functional defect discovery for energy, quantum information, and other applications is proposed. First, major advances made under the MGI are highlighted, followed by a delineation of pathways for accelerating the discovery and design of functional defects under the DGI. Near‐term goals for the DGI are suggested. The construction of open defect platforms and design of data‐driven functional defects, along with approaches for fabrication and characterization of defects, are discussed. The associated challenges and opportunities are considered and recent advances towards controlled introduction of functional defects at the atomic scale are reviewed. It is hoped this perspective will spur a community‐wide interest in undertaking a DGI effort in recognition of the importance of defects in enabling unique functionalities in materials.

Cutting Edge High‐Throughput Synthesis and Characterization Techniques in Combinatorial Materials Science

“…The Materials Genome Initiative (MGI) is planned to substitute the conventional trial-and-error paradigm of materials discovery and design. [1][2][3] It exhibits the prospect of screening combinatorial materials from the database as easy as picking an element from the periodic table. The new materials development is expected to be expedited by complementary efforts in theory, computation, and experiment.…”