Growth of amorphous selenium thin films: classical versus quantum mechanical moleculardynamics simulation

Abstract

We present the first molecular dynamics simulation of the vacuum deposition of amorphousselenium films. We compare the classical, tight-binding and Hubbard-term correctedtight-binding molecular dynamics simulation methods. Densities, coordinationdefects, radial distribution functions, bond angles, dihedral angles, intrachain andinterchain atomic correlations were investigated in the obtained amorphous films.Local atomic arrangements were compared to results of diffraction measurements.