Hydrogen andPbdefects at the(111)Si−SiO2interface: Anab initiocluster study

Abstract

Employing {ital ab initio} density functional methods and atomistic cluster models, we investigate the properties of P{sub b} defects and their interactions with hydrogen at the (111)Si-SiO{sub 2} interface. Our calculated hyperfine parameters agree quantitatively with experiments indicating that the P{sub b} defect is a silicon dangling bond at the silicon side of the interface. We calculate the local minimum energy structures for one and two hydrogen atoms interacting with the P{sub b} defect. From these calculations, we derive reaction energies for H{sub 2} adsorption and H desorption. Comparing our results to experimentally derived activation barriers, we suggest different atomistic mechanisms for the observed reactions. {copyright} {ital 1999} {ital The American Physical Society}