APS » PROLA » Phys. Rev. B » Volume 64 » Issue 19

Phys. Rev. B 64, 193303 (2001) [4 pages]

Role of defects in the electronic properties of amorphous/crystalline Si interface

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Maria Peressi1,2 *, Luciano Colombo1,3, and Stefano de Gironcoli1,4
1Istituto Nazionale di Fisica della Materia, Italy
2Dipartimento di Fisica Teorica, Università di Trieste, Strada Costiera 11, I-34014 Trieste, Italy
3Dipartimento di Fisica, Università di Cagliari, Cittadella Universitaria, I-09042 Monserrato (CA), Italy
4Scuola Internazionale Superiore di Studi Avanzati, via Beirut 2-4, I-34014 Trieste, Italy

Received 25 July 2001; published 9 October 2001

The mechanism determining the band alignment of amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes ranging from classical model-potential molecular dynamics to ab initio methods. We found that in coordination defect-free samples the band alignment is almost vanishing and independent of interface details. In defect-rich samples, instead, the band alignment is sizably different with respect to the defect-free case, but, remarkably, almost independent of the concentration of defects. We rationalize these findings within the theory of semiconductor interfaces.


©2001 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v64/e193303
DOI: 10.1103/PhysRevB.64.193303
PACS: 71.23.-k, 71.20.-b, 68.35.-p

* Electronic address: peressi@ts.infn.it

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