Reactivity and migration of hydrogen in a-Si:H

摘要

Tight-binding molecular dynamics calculations reveal a new mechanisms for hydrogen diffusion in hydrogenated amorphous silicon.Hydrogen diffuses through the network by successively bonding with nearby silicon and breaking their Si-Si bonds.The diffusing hydrogen carries with it a newly created dangling bond.These intermediate transporting states are densely populated in the network and have lower energies than H at the center of stretched Si-Si bonds.