About
Research Interests
- Condensed Matter Theory
- Quantum-Mechanics Based Molecular Dynamics Simulations
- Materials Science
- NanoScience
Current Research
Dr. Yu’s research activities focus on (1) methodology development of large scale quantum mechanics-based molecular dynamics simulations and (2) nanomaterial simulations in fundamental understanding, designing, functionalization, characterization of novel nanostructures including two-dimensional materials beyond graphene, and applications for energy storage, the next generation of all solid-state-batteries, nano-sensors, strain-induced bandgap engineering, and in-plane heterostructures, as well as van der Waals heterojunctions. Research projects include the following topics:
- Development of the next generation of the SCED-LCAO Hamiltonian
- Exploring novel 2D binary compounds
- Energy Materials including phosphorene as anode in Li-ion battery and Li/Na diffusion in all-solid-batteries materials
- Interface effects in the in-plane heterostructures and van der Waals heterojunctions
- Sensor Materials including WS2 and phosphorene
- Li intercalation induced phase transition from black to blue phosphorous
- Anisotropic Mechanical Properties of 2D Materials
- Vibration properties of phosphorene under pressure
- structural and electronic properties of perovskite systems
- Predict new low-dimensional boron structures based on Icosahedron B12 and B50/52