Characterization of nanocrystalline silicon germanium film and nanotube in adsorption gas by Monte Carlo and Langevin dynamic simulation

Abstract

The nanocrystalline silicon-germanium films (Si/Ge) and Si/Ge nanotubes have low band gaps and high carrier mobility, thus offering appealing potential for absorbing gas molecules. Interaction between hydrogen molecules and bare as well as functionalized Si/Ge nanofilm and nanotube was investigated using Monte Carlo (MC) and Langevin dynamic (LD) simulation methods. It was found that the binding energy of the H₂ on the Si/Ge surface is weak, and be enhanced by increasing curvature of surface to tube form and increasing temperature. The structural, total energy and energy band gaps of H₂ absorbed nanocrystalline silicon germanium film (Si/Ge) and as it passes through Si/Ge nanotube was also studied. They are computed with MC and LD simulation the methods at different temperatures. All the calculations were carried out using HyperChem 7.0 program package.

KEY WORDS: Monte Carlo, Langevin dynamic simulation, Silicon-germanium films (Si/Ge), Si/Ge nanotube

 

Bull. Chem. Soc. Ethiop. 2008, 22(2), 277-286.