Theory of silicon nanostructures

Empirical pseudopotential plane wave theory is used to study the electronic and optical properties of thousand atom hydrogen passivated Si quantum dots, wires and films. The properties studied include: (1) band gap vs. size; (2) band gap vs. shape; (3) total electronic density of state and optical absorption spectra; (4) dielectric constant vs. size. The results are compared with tight binding and other model calculations. Comparison with recent experimental data is discussed.