Shenyuan Yang

Postdoctoral Fellow
Theory of Nanostructured Materials Facility, Molecular Foundry

(510) 486-4533

2008 PhD, Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, China
2003 B.S., Physics, Beijing Normal University, China

Research Interests

My research interests have been focus on the fundamental understanding of atomic and electronic properties of nanostructures based on density functional theory (DFT) and beyond. My ongoing project at the Molecular Foundry is the theoretical simulation of nanoscaled semiconductor heterojunctions. Group II-VI semiconductor heterojunctions with a type-II level alignment have many potential applications in nanoscale optoelectronics and photovoltaics, while a detailed understanding of the electronic level alignment at the nanoscaled is still lacking. The interface atomic and electronic properties, impacts of quantum confinement and ligand passivation can be computed within DFT. Many body correction (GW) is required to obtain an accurate estimation of the level alignment at the interface. The computational codes used for the project include VASP, siesta, and more.

Previous projects

  • First-principles design of carbon-based nanostructures for hydrogen storage, including charged fullerenes, metallofullerenes and metal-coated fullerenes.
  • First-principles studies of metal-induced reconstructures on GaAs surfaces, using generalized electron counting rule as a guiding principle.


  1. Shenyuan Yang, Mina Yoon, Enge Wang, and Zhenyu Zhang, "Energetics and kinetics of Ti clustering on neutral and charged C60 surfaces", J. Chem. Phys. 129, 134707 (2008).
  2. Shenyuan Yang, Mina Yoon, Christian Hicke, Zhenyu Zhang, and Enge Wang, "Electron transfer and localization in endohedral metallofullerenes: Ab initio density functional theory calculations", Phys. Rev. B 78, 115435 (2008).
  3. Shenyuan Yang, Lixin Zhang, Hua Chen, Enge Wang, and Zhenyu Zhang, "Generic guiding principle for the prediction of metal-induced reconstructions of compound semiconductor surfaces", Phys. Rev. B 78, 075305 (2008).
  4. Mina Yoon, Shenyuan Yang, Christian Hicke, Enge Wang, David Geohegan, and Zhenyu Zhang, "Calcium as a superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage", Phys. Rev. Lett. 100, 206806 (2008).
  5. TMina Yoon, Shenyuan Yang, Enge Wang, and Zhenyu Zhang, "Charged fullerenes as high-capacity hydrogen storage media", Nano Lett. 7, 2578 (2007).

Previous Positions

2006 - 2008 visiting scholar, The Department of Physics and Astronomy, The University of Tennessee