'Virtual Development of Semiconductor New Materials' Reduced Error Rate by 30%

[Asia Economy Reporter Junho Hwang] A technology that enhances the predictability of material properties, enabling the development of new materials, has been developed by domestic researchers. It is expected to accelerate the development of new materials such as semiconductors.

KAIST announced on the 29th that Professor Hyeongjun Kim's research team in the Department of Chemistry has developed a material simulation design technology that can reduce the prediction error rate of material properties by more than 30% compared to existing technologies. The research team developed a new theory that can effectively describe the van der Waals forces affecting material properties.

Using this technology, the team reduced the prediction error rate of material properties from the previous 40% to within 10% in the process of predicting the voltage of lithium-ion battery materials and the exfoliation energy of two-dimensional materials.

Recently, the development of functional materials has been designed through material simulation technology. This technology predicts or designs various material properties through virtual experiments before actual synthesis. However, there has been a problem in accurately describing van der Waals forces. Van der Waals forces refer to the attractive forces that occur when molecules temporarily become polarized due to transient charge displacement, but the inability to accurately describe these forces has lowered the accuracy of material property predictions.

Professor Hyeongjun Kim said, "Van der Waals forces play an important role in determining material properties in almost all materials, from molecular materials to metals and semiconductor materials," adding, "the newly developed material simulation technology can be applied to research on designing various functional materials such as battery materials, energy conversion catalyst materials, and two-dimensional nanomaterials."

This content was produced with the assistance of AI translation services.