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1. The Case for a Defect Genome Initiative

   https://doi.org/10.1002/adma.202303098  

   Yan, Qimin; Kar, Swastik; Chowdhury, Sugata; Bansil, Arun (March 2024, Advanced Materials)

   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. 

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2. Quantum defects by design

   https://doi.org/10.1515/nanoph-2019-0211  

   Bassett, Lee C.; Alkauskas, Audrius; Exarhos, Annemarie L.; Fu, Kai-Mei C. (October 2019, Nanophotonics)

   null (Ed.)

   Abstract Optically active point defects in wide-bandgap crystals are leading building blocks for quantum information technologies including quantum processors, repeaters, simulators, and sensors. Although defects and impurities are ubiquitous in all materials, select defect configurations in certain materials harbor coherent electronic and nuclear quantum states that can be optically and electronically addressed in solid-state devices, in some cases even at room temperature. Historically, the study of quantum point defects has been limited to a relatively small set of host materials and defect systems. In this article, we consider the potential for identifying defects in new materials, either to advance known applications in quantum science or to enable entirely new capabilities. We propose that, in principle, it should be possible to reverse the historical approach, which is partially based on accidental discovery, in order to design quantum defects with desired properties suitable for specific applications. We discuss the biggest obstacles on the road towards this goal, in particular those related to theoretical prediction, materials growth and processing, and experimental characterization. 

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3. Design rules for controlling active topological defects

   https://doi.org/10.1073/pnas.2400933121  

   Shankar, Suraj; Scharrer, Luca_V D; Bowick, Mark J; Marchetti, M Cristina (May 2024, Proceedings of the National Academy of Sciences)

   Topological defects play a central role in the physics of many materials, including magnets, superconductors, and liquid crystals. In active fluids, defects become autonomous particles that spontaneously propel from internal active stresses and drive chaotic flows stirring the fluid. The intimate connection between defect textures and active flow suggests that properties of active materials can be engineered by controlling defects, but design principles for their spatiotemporal control remain elusive. Here, we propose a symmetry-based additive strategy for using elementary activity patterns, as active topological tweezers, to create, move, and braid such defects. By combining theory and simulations, we demonstrate how, at the collective level, spatial activity gradients act like electric fields which, when strong enough, induce an inverted topological polarization of defects, akin to a negative susceptibility dielectric. We harness this feature in a dynamic setting to collectively pattern and transport interacting active defects. Our work establishes an additive framework to sculpt flows and manipulate active defects in both space and time, paving the way to design programmable active and living materials for transport, memory, and logic. 

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4. First-principles computational methods for quantum defects in two-dimensional materials: A perspective

   https://doi.org/10.1063/5.0230736  

   Seo, Hosung; Ivády, Viktor; Ping, Yuan (September 2024, Applied Physics Letters)

   Quantum defects are atomic defects in materials that provide resources to construct quantum information devices such as single-photon emitters and spin qubits. Recently, two-dimensional (2D) materials gained prominence as a host of quantum defects with many attractive features derived from their atomically thin and layered material formfactor. In this Perspective, we discuss first-principles computational methods and challenges to predict the spin and electronic properties of quantum defects in 2D materials. We focus on the open quantum system nature of the defects and their interaction with external parameters such as electric field, magnetic field, and lattice strain. We also discuss how such prediction and understanding can be used to guide experimental studies, ranging from defect identification to tuning of their spin and optical properties. This Perspective provides significant insights into the interplay between the defect, the host material, and the environment, which will be essential in the pursuit of ideal two-dimensional quantum defect platforms. 

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5. Bridged structures in ultrathin 2D materials for high toughness.

   https://doi.org/10.1016/j.mechmat.2024.104932  

   Paul, Kamalendu; Zhang, Chang-Jun; Yu, Chi-Hua; Qin, Zhao (April 2024, Mechanics of Materials)

   2D materials such as graphene, monolayer MoS2 and MXene are highly functional for their unique mechanical, thermal and electrical features and are considered building blocks for future ultrathin, flexible electronics. However, they can easily fracture from flaws or defects and thus it is important to increase their toughness in applications. Here, inspired by natural layered composites and architected 3D printed materials of high toughness, we introduce architected defects to the 2D materials and study their fracture in molecular dynamics simulations. We find that the length of the defects in the shape of parallel bridges is crucial to fracture toughness, as long bridges can significantly increase the toughness of graphene and MoS2 but decrease the toughness of MXene, while short bridges show opposite effects. This strategy can increase the toughness of 2D materials without introducing foreign materials or altering the chemistry of the materials, providing a general method to improve their mechanics. 

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