Energetics of bonded hydrogen for realistic a-Si : H supercells - art. no.165206

Authors
Citation
Pa. Fedders, Energetics of bonded hydrogen for realistic a-Si : H supercells - art. no.165206, PHYS REV B, 6416(16), 2001, pp. 5206
Citations number
25
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6416
Issue
16
Year of publication
2001
Database
ISI
SICI code
0163-1829(20011015)6416:16<5206:EOBHFR>2.0.ZU;2-D
Abstract
Using ab initio density functional calculations we investigate the energeti cs of hydrogen in a-Si:H starting from a basic supercell that contains 142 atoms and is completely free of defects. The study includes isolated H atom s bonded to dangling bonds, H atoms bonded to dangling bonds in regions of clustered H, and bond-centered hydrogen. In particular, the difference betw een clustered and isolated hydrogen has been largely ignored in the past. E nergetics of doped as well as undoped cells are considered. The results are discussed with particular emphasis on H diffusion.