Hydrogen dynamics and light-induced structural changes in hydrogenated amorphous silicon

Details Hydrogen dynamics and light-induced structural changes in hydrogenated amorphous silicon Hydrogen dynamics and light-induced structural changes in hydrogenated amorphous silicon

2006-06-08

arxiv.org/abs/cond-mat/0606222v1

Physics

Condensed Matter

Materials Science

9 pages, 8 figures, submitted to PRB

Scientific paper

10.1103/PhysRevB.74.085201

We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple procedure to track the H dynamics in light-excited states. Consistent with recent experiments and computer simulations, we find that dihydride structures are formed for dynamics in the light-excited states, and we give explicit examples of pathways to these states. Our simulations appear to be consistent with aspects of the Staebler-Wronski effect, such as the light-induced creation of well separated dangling bonds.

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