Journal
EPL
Volume 79, Issue 3, Pages -Publisher
EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY
DOI: 10.1209/0295-5075/79/36001
Keywords
-
Categories
Ask authors/readers for more resources
We report first principles ab initio density functional calculations of hydrogen dynamics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with simple models. Si-Si bond centers and Si ring centers are local energy minima as expected. We also describe a new mechanism for breaking Si-H bonds to release free atomic H into the network: fluctuating bond center detachment (FBCD)-assisted diffusion, in which a bond center H may be liberated by intercession of a third nearby Si. H dynamics in a-Si: H is dominated by structural fluctuations intrinsic to the amorphous phase not present in the crystal.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available