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A multiscale study of misfit dislocations in PbTe/PbSe(001) heteroepitaxy

Published online by Cambridge University Press:  29 April 2019

Yang Li ,
Zhaochuan Fan ,
Weixuan Li ,
David L. McDowell  and
Youping Chen Open the ORCID record for Youping Chen [Opens in a new window]
Yang Li*
Affiliation:
Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611, USA
Zhaochuan Fan
Affiliation:
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA
Weixuan Li*
Affiliation:
Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611, USA
David L. McDowell
Affiliation:
Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA; and School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
Youping Chen
Affiliation:
Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611, USA
*
a)Address all correspondence to this author. e-mail: yangli1991@ufl.edu
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Abstract

In this work, we investigate misfit dislocations in PbTe/PbSe heteroepitaxial systems using the concurrent atomistic–continuum (CAC) method. A potential model containing the long-range Coulombic interaction and short-range Buckingham potential is developed for the system. By considering the minimum potential energy of relaxed interface structures for various initial conditions and PbTe layer thicknesses, the equilibrium structure of misfit dislocations and the dislocation spacings in PbTe/PbSe(001) heteroepitaxial thin films are obtained as a function of the PbTe layer thicknesses grown on a PbSe substrate. The critical layer thickness above which misfit dislocations inevitably form, the structure of the misfit dislocations at the interfaces, and the dependence of average dislocation spacing on PbTe layer thickness are obtained and discussed. The simulation results provide an explanation for the narrowing of the spread of the distribution of misfit dislocation spacing as layer thickness increases in PbTe/PbSe(001) heteroepitaxy.

Keywords

epitaxydislocationssimulation
Type
Invited Paper
Information
Journal of Materials Research , Volume 34 , Issue 13: Focus Issue: Intrinsic and Extrinsic Size Effects in Materials , 15 July 2019 , pp. 2306 - 2314
Copyright
Copyright © Materials Research Society 2019 

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