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First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces

van de Walle, A. and Asta, M. and Voorhees, P. W. (2003) First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces. Physical Review B, 67 (4). Art. No. 041308(R). ISSN 0163-1829. doi:10.1103/PhysRevB.67.041308.

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First-principles calculations are used to calculate the strain dependencies of the binding and diffusion-activation energies for Ge adatoms on both Si(001) and Ge(001) surfaces. Our calculations reveal that the binding and activation energies on a strained Ge(001) surface increase and decrease, respectively, by 0.21 and 0.12 eV per percent compressive strain. For a growth temperature of 600°C, these strain-dependencies give rise to a 16-fold increase in adatom density and a fivefold decrease in adatom diffusivity in the region of compressive strain surrounding a Ge island with a characteristic size of 10 nm.

Item Type:Article
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URLURL TypeDescription
van de Walle, A.0000-0002-3415-1494
Asta, M.0000-0002-8968-321X
Voorhees, P. W.0000-0003-2769-392X
Additional Information:© 2003 The American Physical Society (Received 31 October 2002; published 31 January 2003) This work was supported by the NSF under programs DMR-0102794 and NSF-MRSEC DMR-00706097, using computer resources provided by the National Partnership for Advanced Computational Infrastructure at the University of Michigan.
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Subject Keywords:germanium; adsorbed layers; surface diffusion; binding energy; ab initio calculations; molecular dynamics method; island structure; elemental semiconductors
Issue or Number:4
Record Number:CaltechAUTHORS:WALprb03
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6707
Deposited By: Archive Administrator
Deposited On:18 Dec 2006
Last Modified:28 Feb 2023 17:49

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