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Τίτλος: Substitutional carbon impurities in thin silicon films: equilibrium structure and properties
Συγγραφείς: Kaxiras, Efthimios 
Kelires, Pantelis C. 
metadata.dc.contributor.other: Κελίρης, Παντελής
Major Field of Science: Natural Sciences
Λέξεις-κλειδιά: Silicon;Carbon;Semiconductors;Density functionals;Thin films
Ημερομηνία Έκδοσης: Μαΐ-1998
Πηγή: Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures,1998, vol. 16, no. 3, pp. 1687-1691
Volume: 16
Issue: 3
Start page: 1687
End page: 1691
Περιοδικό: Journal of Vacuum Science and Technology B 
Περίληψη: We discuss a set of atomistic calculations of the structure of Si geometries with substitutional carbon atoms, involving the (100) surface or bulk features related to thin films grown in the (100) direction. We use both quantum mechanical density functional theory and empirical potential calculations at r finite temperature and constant pressure to study the local structure, bonding characteristics and overall distribution of the carbon atoms in the host silicon lattice. These calculations reveal a strong nearest neighbor repulsion between substitutional carbon atoms, to the point where these atoms prefer to have fewer bonds than normally in order to avoid each other. This effect still holds for high temperatures and high carbon concentrations. As a result, bulk ordering of the type observed in Si-Ge alloys is unlikely to occur.
URI: https://hdl.handle.net/20.500.14279/1408
ISSN: 10711023
DOI: 10.1116/1.590035
Rights: © American Vacuum Society.
Type: Article
Affiliation: University of Crete 
Affiliation: University of Crete 
Foundation for Research & Technology-Hellas (F.O.R.T.H.) 
Harvard University 
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