Structure, energetics, and vibrational properties of Si-H bond dissociation in silicon
Journal Article
·
· Physical Review, B: Condensed Matter
- Department of Physics, University of Illinois, Urbana, Illinois 61801 (United States)
- Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304 (United States)
We investigate hydrogen dissociation from an isolated Si-H bond in bulk silicon, using {ital ab initio} density-functional total-energy calculations. From the bonding site, we find that hydrogen needs to overcome a barrier of less than 2.0 eV in order to reach the next lowest local minimum in the energy surface. This minimum occurs at the antibonding site and is 1.2 eV higher in energy than the ground state. In addition, we consider the role of lattice relaxations and free carriers during the dissociation process. We discuss the relevance of our results for Si-H dissociation in several systems, including the Si-SiO{sub 2} interface. {copyright} {ital 1999} {ital The American Physical Society}
- OSTI ID:
- 341385
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 59, Issue 20; Other Information: PBD: May 1999
- Country of Publication:
- United States
- Language:
- English
Similar Records
Dissociation kinetics of hydrogen-passivated (111) Si-SiO sub 2 interface defects
Hydrogen interaction kinetics of Ge dangling bonds at the Si{sub 0.25}Ge{sub 0.75}/SiO{sub 2} interface
Theoretical study of the silicon--oxygen hydrides SiOH[sub [ital n]] ([ital n]=0--4) and SiOH[sub [ital n]][sup +] ([ital n]=0--5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities
Journal Article
·
Wed Aug 15 00:00:00 EDT 1990
· Physical Review, B: Condensed Matter; (USA)
·
OSTI ID:341385
Hydrogen interaction kinetics of Ge dangling bonds at the Si{sub 0.25}Ge{sub 0.75}/SiO{sub 2} interface
Journal Article
·
Mon Jul 28 00:00:00 EDT 2014
· Journal of Applied Physics
·
OSTI ID:341385
Theoretical study of the silicon--oxygen hydrides SiOH[sub [ital n]] ([ital n]=0--4) and SiOH[sub [ital n]][sup +] ([ital n]=0--5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities
Journal Article
·
Mon Nov 01 00:00:00 EST 1993
· Journal of Chemical Physics; (United States)
·
OSTI ID:341385