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

Abstract

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.

9 pages, 8 figures, submitted to PRB

References in corpus (8)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Selfconsistent order-N density-functional calculations for very large systems
• High-quality continuous random networks
• First-principle study of excitonic self-trapping in diamond
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Cited by in corpus (4)

• A microscopic description of light induced defects in amorphous silicon solar cells
• Network structure and dynamics of hydrogenated amorphous silicon
• Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon
• Temperature dependent vibrational spectra in non-crystalline materials: application to hydrogenated amorphous silicon