Dr. Yuanyue Liu from the Walker Department of Mechanical Engineering has been chosen from over 300 nominations, as part of the top 17 researchers that were presented with the ACS Materials Au: 2023 Rising Star in Materials Science title.

This was due to his contribution in computational materials science. Yuanyue is developing atomistic modeling methods to study energy and electronic materials. Particularly, he has made significant contributions to the fundamental understanding of electrocatalysis and electron transport, as well as to the design and discovery of materials that can catalyze reactions or transport electrons more efficiently, which are crucial to sustainability and future electronics.

Yuanyue and his team were also published again in ACS Nano this March with “Point Defect Limited Carrier Mobility in 2D Transition Metal Dichalcogenides”. It discusses how the point defects scatter the charge carriers in 2D transition metal dichalcogenide (MX2) semiconductors, a promising type of materials for nanoelectronics. Using advanced quantum-mechanical calculation methods, they found that tungsten-based materials consistently exhibit higher mobility than molybdenum-based ones. Filling missing chalcogen atoms with oxygen generally improves mobility, while replacing them with metal atoms decreases it, except in WSe2. They further explained the physical origins, and also identified critical defect concentrations where performance shifts from defect-dominated to phonon-dominated, guiding experimental optimizations. The first author of this paper is Dr. Zhongcan Xiao, a postdoc in Yuanyue’s group.

The team has made the code for calculating electron-defect interaction publicly available: https://yuanyue-liu-group.github.io/edi/. They hope this can help other researchers interested in defect scattering.

Please join us in congratulating Dr. Yuanyue Liu and his team on this great achievement