Researchers at Pacific Northwest National Laboratory (PNNL) have created a new database of understudied quantum materials that can help scientists discover new ways to power electronic gadgets. These materials, called transition metal dichalcogenides (TMDs), contain thousands of potential combinations, each of which requires a weeks’-long reaction to grow flakes of material the size of glitter. Despite the difficulty of creating and measuring them, each combination holds promise to dramatically improve electronics, batteries, pollution remediation, and quantum computing devices.
To better understand these materials, PNNL researchers used a type of modeling called density functional theory to compute the properties of 672 unique structures with a total of 50,337 individual atomic configurations. Before this research, there were fewer than 40 studied configurations with only a rudimentary understanding of their properties. The open-source dataset, published in Scientific Data, offers researchers a strong starting point for exploring relationships between initial structures and corresponding properties. With this information, they can downselect to specific materials for study.
The varied properties across this class of materials mean that as we better understand them, one of the combinations could be selected for a desired property and exactly paired to the ideal use, said materials scientist Tim Pope. Using this dataset, PNNL’s researchers revealed striking differences in the electrical and magnetic behaviors between different combinations and found other trends as they varied the transition metal, including a new understanding of transition metal chemistry at the quantum level.
The immediate value of the project is that we did enough different cases to efficiently use machine learning, said PNNL computational scientist Micah Prange. The project is one example of how a large computational dataset can guide experimental research and provides critical data to the machine learning community that could streamline materials development.
