We review some recent investigations on prototypical SiC-based interfaces, as obtained from first-principles molecular dynamics. We discuss the interface with vacuum, and the role played by surface reconstruction in SiC homoepitaxy, and adatom diffusion. Then we move to the description of a buried, highly mismatched semiconductor interface, the one which occurs between SiC and Si, its natural substrate for growth: in this case, the mechanism governing the creation of a network of dislocations at the SiC/Si interface is presented, along with a microscopic description of the dislocation core. Finally, we describe a template solid/liquid interface, water on SiC: based on the predicted structure of SiC surfaces covered with water molecules, we propose (i) a way of nanopatterning cubic SiC(001) for the attachment of biomolecules and (ii) experiments to reveal the local geometry of adsorbed water.

First principles simulations of SiC-based interfaces / Catellani, A; Cicero, G.; Righi, Maria Clelia; Pignedoli, Carlo Antonio. - 483:(2005), pp. 541-546. ((Intervento presentato al convegno 5th European Conference on Silicon Carbide and Related Materials tenutosi a Bologna, ITALY nel AUG 31-SEP 04, 2004 [10.4028/www.scientific.net/MSF.483-485.541].

First principles simulations of SiC-based interfaces

RIGHI, Maria Clelia;PIGNEDOLI, Carlo Antonio
2005

Abstract

We review some recent investigations on prototypical SiC-based interfaces, as obtained from first-principles molecular dynamics. We discuss the interface with vacuum, and the role played by surface reconstruction in SiC homoepitaxy, and adatom diffusion. Then we move to the description of a buried, highly mismatched semiconductor interface, the one which occurs between SiC and Si, its natural substrate for growth: in this case, the mechanism governing the creation of a network of dislocations at the SiC/Si interface is presented, along with a microscopic description of the dislocation core. Finally, we describe a template solid/liquid interface, water on SiC: based on the predicted structure of SiC surfaces covered with water molecules, we propose (i) a way of nanopatterning cubic SiC(001) for the attachment of biomolecules and (ii) experiments to reveal the local geometry of adsorbed water.
5th European Conference on Silicon Carbide and Related Materials
Bologna, ITALY
AUG 31-SEP 04, 2004
483
541
546
Catellani, A; Cicero, G.; Righi, Maria Clelia; Pignedoli, Carlo Antonio
First principles simulations of SiC-based interfaces / Catellani, A; Cicero, G.; Righi, Maria Clelia; Pignedoli, Carlo Antonio. - 483:(2005), pp. 541-546. ((Intervento presentato al convegno 5th European Conference on Silicon Carbide and Related Materials tenutosi a Bologna, ITALY nel AUG 31-SEP 04, 2004 [10.4028/www.scientific.net/MSF.483-485.541].
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/1115944
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