Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films

Chavez, Jose J.; Zhou, Xiao W.; Almeida, Sergio F.; Aguirre, Rodolfo; Zubia, David

doi:10.1021/acs.jpcc.7b08527

Title: Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films

Journal Article · Tue Jan 02 00:00:00 EST 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b08527· OSTI ID:1415335

^[1]; Zhou, Xiao W. ^[1]; Almeida, Sergio F. ^[2]; Aguirre, Rodolfo ^[2]; Zubia, David ^[2]

Sandia National Laboratories, Livermore, California 94550, United States
University of Texas at El Paso, El Paso, Texas 79902, United States

ABSTRACT: The growth dynamics and evolution of intrinsic stacking faults, lamellar, and double positioning twin grain boundaries were explored using molecular dynamics simulations during the growth of CdTe homoepitaxy and CdTe/CdS heteroepitaxy. Initial substrate structures were created containing either stacking fault or one type of twin grain boundary, and films were subsequently deposited to study the evolution of the underlying defect. Results show that during homoepitaxy the film growth was epitaxial and the substrate’s defects propagated into the epilayer, except for the stacking fault case where the defect disappeared after the film thickness increased. In contrast, films grown on heteroepitaxy conditions formed misfit dislocations and grew with a small angle tilt (within ~5°) of the underlying substrate’s orientation to alleviate the lattice mismatch. Grain boundary proliferation was observed in the lamellar and double positioning twin cases. Our study indicates that it is possible to influence the propagation of high symmetry planar defects by selecting a suitable substrate defect configuration, thereby controlling the film defect morphology.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

Grant/Contract Number:: EE0005958; AC04-94AL85000

OSTI ID:: 1415335

Alternate ID(s):: OSTI ID: 1421857; OSTI ID: 1490039

Report Number(s):: SAND-2017-10411J

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Vol. 122 Journal Issue: 1; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
thin films
cadmium compounds
CdTe
dislocations
grain boundaries
stacking fault
lamellar twin
double positioning twin

Title: Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films

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References (57)

Figures / Tables (12)

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