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Adsorption sites of the products of GeH4 on asymmetric Si(100)(2 x 1) surface

The decomposition of GeH4 on Si(100)(2 x 1) was investigated on different adsorption models of fragments using density functional theory method. The most probable adsorption model of fragments corresponding to the growth steps of SiGe film has been obtained by geometry optimization and single value total energy calculations. The relative adsorption energies of GeH3, GeH2 and GeH have been found to be -5.6, -5.1, and -4.5 eV for their most probable adsorption models respectively. It has been found that, the asymmetric dimer bond rows of Ge on Si(100) surface can be constructed by following the adsorption models corresponding to the relative adsorption energies of GeH3, GeH2 and GeH.