Title :
Ab initio calculations of H/sup +/ energetics in SiO/sub 2/: Implications for transport
Author :
Bunson, P.E. ; Di Ventra, M. ; Pantelides, S.T. ; Schrimpf, R.D. ; Galloway, K.F.
Author_Institution :
Dept. of Electr. & Comput. Eng., Vanderbilt Univ., Nashville, TN, USA
Abstract :
The process of H/sup +/ diffusion in SiO/sub 2/ is studied using first-principles density-functional theory. This is done by examining stable bonding sites, migration pathways, and barrier heights of H/sup +/ in /spl alpha/-quartz. The H/sup +/ is found to bind to the bridging oxygen site in a variety of ways, but always displaying an attraction to neighboring oxygen atoms. This attraction provides a mechanism for understanding the diffusion pathways and barrier heights for this system. The relative stability of H/sup +/ in SiO/sub 2/ is also discussed in the context of transport.
Keywords :
MIS structures; ab initio calculations; density functional theory; diffusion; hydrogen; quartz; /spl alpha/-quartz; H/sup +/ diffusion; SiO/sub 2/:H; ab initio calculations; barrier heights; first-principles density-functional theory; migration pathways; stable bonding sites; Annealing; Astronomy; Diffusion bonding; Dispersion; Displays; MOS devices; Microscopy; Physics; Protons; Stability;
Journal_Title :
Nuclear Science, IEEE Transactions on
