Researchers at the University of Maryland, Baltimore County (UMBC) have developed an innovative method for predicting new two-dimensional (2D) materials that could significantly impact the electronics industry. Their findings, published in the journal Chemistry of Materials in July 2023, could pave the way for advanced electronic devices using materials that are only a few atoms thick.
2D materials, while appearing delicate like a single sheet of paper, possess remarkable properties. These substances can exhibit exceptional strength and unique electrical conductivity due to their structural composition. They are held together by weak van der Waals bonds, which allow them to deform slightly without breaking. The research team, led by Peng Yan, a Ph.D. candidate in chemistry, and Joseph Bennett, an assistant professor of chemistry and biochemistry, focused on a class of 2D materials known as van der Waals layered phosphochalcogenides.
Certain phosphochalcogenides exhibit ferroelectric properties, enabling them to hold an electric charge in a specified direction temporarily reversible at will. This characteristic positions them as promising candidates for use in memory devices and sensors.
“There are only two known 2D van der Waals ferroelectric materials within this structure,” Bennett stated. “We asked ourselves, where might other materials like this be hiding?”
Innovative Approach to Material Discovery
The research team employed a combination of data mining, computational modeling, and structural analysis to identify new material candidates. They developed a set of chemical design rules to predict materials that could accelerate the discovery of new functional substances.
Joshua Birenzvige, a recent graduate in chemistry, played a crucial role by creating a Python script to sort potential materials based on their properties, enhancing the team’s efficiency.
To begin their investigation, the researchers accessed the Inorganic Crystal Structure Database, a comprehensive repository of known crystal structures. They utilized quantum structural diagrams to navigate these materials according to their atomic characteristics, seeking areas likely to contain new 2D candidates.
“By analyzing basic parameters like differences in electronegativity and atomic radius, we could distinguish materials with desirable properties from those without,” Bennett explained. Electronegativity refers to an atom’s ability to attract electrons, while atomic radius measures the size of the atom.
Bennett likened the quantum structural diagrams to a “treasure map,” guiding the researchers toward regions where new, stable 2D materials are likely to exist. Their analysis revealed 83 potential new materials, potentially expanding the known inventory of ferroelectric materials significantly.
From Predictions to Practical Applications
After identifying potential materials through computer analysis, the UMBC team collaborated with researchers at the University of Maryland, College Park (UMD) to synthesize and test some of the predicted materials in the laboratory. Their collaboration demonstrated that the UMBC predictions could effectively guide experimental efforts.
“Being able to forecast which compositions are likely to form stable, functional materials gives us a huge head start in the lab,” Bennett noted. “It’s like having a recipe book for materials that haven’t been made yet, which saves both time and resources.”
The implications of these new materials for real-world applications are substantial. They may lead to the development of memory devices capable of retaining data even when power is cut, highly sensitive sensors, and low-power components that extend smartphone battery life. The demand for such innovations is notably high, with funding support from the Defense Threat Reduction Agency further underscoring the project’s significance.
The research represents a significant advancement in the quest for new materials that could reshape how electronics are designed and manufactured.
“I’m excited because this work showcases a successful data-guided approach to discovering novel 2D materials with promising functional properties,” Yan expressed.
Looking ahead, the team plans to utilize high-throughput density functional theory modeling to further explore the properties of the 83 identified materials. They will assess their ferroic traits and investigate their feasibility for synthesis while continuing their collaboration with UMD to validate and refine these materials for specific applications. This pioneering research lays the groundwork for innovative materials that could revolutionize the electronics industry, impacting everything from military sensors to everyday devices used by students.
