Document Detail

Energetics and stability of dangling-bond silicon wires on H passivated Si(100).
MedLine Citation:
PMID:  23018314     Owner:  NLM     Status:  Publisher    
We evaluate the electronic, geometric and energetic properties of quasi 1D wires formed by dangling-bonds on Si(100)-H(2 × 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating and Peierls distorted, however finite wires develop localized electronic states that can be of great use for atomic scale devices. The ground state solution of finite wires does not correspond to a geometrical distortion but rather to an antiferromagnetic ordering. For the stability of wires, the presence of abundant H atoms in nearby Si atoms can be a problem. We have evaluated the energy barriers for intradimer and intrarow diffusion, finding all of them about 1 eV or larger, even in the case where a H impurity is already sitting on the wire. These results are encouraging for using dangling-bond wires in future devices.
R Robles; M Kepenekian; S Monturet; C Joachim; N Lorente
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-9-28
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  24     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-9-28     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  445004     Citation Subset:  -    
Centro de Investigación en Nanociencia y Nanotecnología, CIN2 (CSIC-ICN), Campus de la UAB, E-08193 Bellaterra, Spain.
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