Mechanisms and energetics of SiH3 adsorption on the pristine Si(0 0 1)-(2×1) surface

A theoretical study is presented of the adsorption mechanisms and energetics of the silyl (SiH3) radical on the pristine Si(0 0 1)-(2×1) surface based on density functional theory and molecular-dynamics (MD) simulations. Adsorption mechanisms include: (i) SiH3 attachment to a surface dangling bond, (ii) dissociative adsorption that involves insertion between dimer atoms and breaking of the dimer bond, (iii) bonding to two surface dimer atoms of neighboring pairs in the same dimer row, and (iv) bridging of neighboring dimer rows. The dissociative adsorption where the Si–Si surface dimer bond is broken is the most exothermic mechanism.