Hydrogen-Induced Rupture of Strained Si-O Bonds in Amorphous Silicon Dioxide

Using ab initio modeling we demonstrate that H atoms can break strained Si-O bonds in continuous amorphous silicon dioxide (a-SiO2) networks, resulting in a new defect consisting of a threefold-coordinated Si atom with an unpaired electron facing a hydroxyl group, adding to the density of dangling bond defects, such as E' centers. The energy barriers to form this defect from interstitial H atoms range between 0.5 and 1.3 eV. This discovery of unexpected reactivity of atomic hydrogen may have significant implications for our understanding of processes in silica glass and nanoscaled silica, e.g., in porous low-permittivity insulators, and strained variants of a-SiO2.