Scientists Unveil New Method to Predict 2D Materials for Advanced Electronics

Researchers at the University of Maryland Baltimore County (UMBC) have developed a new method to predict potentially revolutionary 2D materials for next-generation electronics. These materials, only a few atoms thick, could transform the way devices are designed and manufactured, offering unique properties such as strength, conductivity, and ferroelectric behavior. Led by Peng Yan, a UMBC Ph.D. candidate in chemistry, and Joseph Bennett, an assistant professor of chemistry and biochemistry, the team focused on a class of 2D materials known as van der Waals layered phosphochalcogenides. These materials are held together by weak van der Waals forces, allowing them to be flexible and less brittle. They are particularly interesting because some are ferroelectric, meaning they can hold and reverse an electric charge when stimulated, and may also exhibit magnetic properties. This combination makes them ideal for advanced applications like memory devices and sensors. To date, only two known 2D van der Waals ferroelectric materials with this specific structure have been identified. Seeking to expand this list, the researchers employed a combination of data mining, computer modeling, and structural analysis. They developed chemical design rules that could predict the formation of stable and functional 2D materials. Joshua Birenzvige, an undergraduate student, contributed by writing a Python script to filter potential materials based on their properties, while Mona Layegh, another Ph.D. candidate, co-authored the paper. The team delved into the Inorganic Crystal Structure Database, using quantum structural diagrams to identify regions where new materials might exist. By analyzing parameters like electronegativity and atomic radius, they were able to narrow down the candidates to 83 promising materials. These diagrams, described by Bennett as "treasure maps," helped guide the team to unexplored areas of chemical space where stable 2D materials are likely to be found. To validate their predictions, the UMBC researchers collaborated with scientists from the University of Maryland, College Park (UMD), including Ryan Stadel, Peter Zavalij, and Efrain Rodriguez. The UMD team synthesized and tested several of the predicted materials in the lab, confirming the feasibility of the UMBC approach. "This work gives us a significant head start in the lab," Bennett explained. "It's like having a recipe book for materials that haven't been made yet, which saves time and resources." The successful synthesis of these materials in the lab not only validates the predictive model but also opens up new possibilities for practical applications. The potential applications of these newly predicted materials are vast. They could be used in non-volatile memory devices that retain data even when powered off, ultra-sensitive sensors capable of detecting minuscule amounts of specific substances, and low-power electronic components that extend the battery life of portable devices. These properties are highly sought after in the tech industry and by government agencies for various applications, from consumer electronics to military and scientific equipment. Looking ahead, the research team plans to use high-throughput density functional theory (DFT) modeling to further analyze the 83 predicted materials. They will assess the materials' ferroic properties and evaluate the ease of their synthesis. Additionally, the collaboration with UMD will continue, with a focus on refining and studying these materials in the lab to confirm their unique characteristics and optimize them for specific uses. Peng Yan, the study’s first author, expressed enthusiasm for the implications of their findings: "This work demonstrates a successful data-guided approach to discovering novel 2D materials with promising functional properties, potentially accelerating the design of next-generation electronic materials." Industry experts are equally optimistic about the impact of this research. "The development of new 2D materials with ferroelectric properties is a game-changer for the electronics industry," commented Dr. Sarah Kim, a materials scientist at a leading tech company. "The predictive model created by UMBC and UMD not only speeds up the discovery process but also opens the door to a wide range of innovative applications." UMBC, known for its strong programs in materials science and chemistry, continues to be at the forefront of cutting-edge research. This project highlights the university’s commitment to interdisciplinary collaboration and its potential to drive technological advancements in the field of 2D materials.