Project Title

Electronic and optical properties of silicon clathrates

PI

Zhigang Wu

Email

zhiwu@mines.edu

Department

Physics

Project summary

We are investigating electronic and optical properties of silicon clathrates from first-principles. In particular, silicon clathrates might have usual electronic band structures and optical responses, for example, the intermediate band and Jahn-Teller effects, because of their unique guest-host structures. We need to first identify the most feasible configurations by evaluating total energies and associated energy barriers for selected guest atoms or molecules, then their quasi-particle energies, optical absorption spectra, and excitonic effects on crystal structures will be computed.

Commercial software

VASP

Open Source software

ABINIT, SIESTA, Quantum-Espresso, BerkeleyGW