Density functional study of silane adsorption onto Si(100) surface

Total energy pseudopotential calculations based on norm-conserving optimize d pseudopotential and density functional theory (DFT) with generalized grad ient approximation (GGA) have been used to study the possible pathway and c orresponding energy barrier for the initial dissociative adsorption of sila ne (SiH4) onto Si(100)-(2 x 2) surface leading to the formation of SiH3 and H adsorbed on Si(100)-(2 x 2) i.e. Si(100)-(2 x 2)(SiH3:H). Our calculated results found that the formation of Si(100)-(2 x 2)(SiH3:H) after the SiHJ initial adsorption onto Si(100)-(2 x 2) surface is energetically favorable . Also the energy barrier, which is calculated to be around 0.72 eV (GGA), occurs clue to the elongation of Si-H within SiH4 accompanying the unbuckli ng of the buckled Si = Si dimer on Si(100)-(2 x 2) surface. Finally, the re active sticking coefficient for SiH4 on Si(100)-(2 x 2) is calculated to be around 3 x 10(-6). (C) 2000 Elsevier Science S.A. All rights reserved.