PREDICTION OF INTRINSIC DEFECTS IN HYDROGENATED AMORPHOUS-SILICON BY AB-INITIO MOLECULAR-DYNAMICS

Authors
ORITA N KATAYAMAYOSHIDA H
Citation
N. Orita et H. Katayamayoshida, PREDICTION OF INTRINSIC DEFECTS IN HYDROGENATED AMORPHOUS-SILICON BY AB-INITIO MOLECULAR-DYNAMICS, Science Reports of the Research Institutes, Tohoku University, Series A: Physics, Chemistry, and Metallurgy, 39(1), 1993, pp. 33-36
Citations number
18
Categorie Soggetti
Material Science","Metallurgy & Mining
Journal title
Science Reports of the Research Institutes, Tohoku University, Series A: Physics, Chemistry, and Metallurgy → ACNP
ISSN journal
00408808
Volume
39
Issue
1
Year of publication
1993
Pages
33 - 36
Database
ISI
SICI code
0040-8808(1993)39:1<33:POIDIH>2.0.ZU;2-I
Abstract
Intrinsic defects in liydrogenated amorphous silicon (a-Si:H) are inve stigated using ab initio molecular-dynamics simulation. It is predicte d that the hydrogen-passivated dangling bond (Si-H), the positively-io nized Si-H-Si three-centered bond (Si-H+-Si), the negatively-ionized t hree-fold-coordinated dangling-bond (D-), and the five-fold-coordinate d floating-bond (F5) are the intrinsic defects in a-Si:H. We discuss t he role of intrinsic defects and hydrogen related to the origin of the photo-induced defect in a-Si:H based upon the simulation.