Pathways for thermal phosphorus desorption from the silicon (001) surface
MetadataShow full item record
We use density-functional theory and transition-state search methods to characterize the thermal desorption of P2 molecules from the phosphorus-doped silicon 001 surface. We compare two desorption pathways, one proceeding via an in-surface P-P homodimer, the other via an on-surface P-P addimer. While intuitive, the homodimer pathway has an overly large reaction barrier which is not consistent with experimental measurements in the literature. Instead, P2 desorption proceeds by the alternative addimer pathway which requires the presence of silicon adatoms. We present a simple chemical-potential model which explains the appearance of these adatoms at high temperatures.
Showing items related by title, author, creator and subject.
Che Ibrahim, Shariff (2010)Barley straw, an agricultural byproduct, was identified as a potential adsorbent material for wastewater treatment as it offers various advantages such as abundant availability at no or very low cost, little processing ...
Syed Hassan, Syed Shatir Asghrar (2010)The conversion of light hydrocarbons with solid catalysts is an important class of reactions in the chemical and energy industries. Our knowledge on the exceedingly complex reaction kinetics of these catalytic reactions, ...
CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculationsWang, Shaobin (2010)The reaction of N-bounded carbon with oxygen and subsequent desorption at molecular level was investigated using a density functional theory. The calculations show that the structure of surface N-containing carbon complexes ...