Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films
Abstract
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.
- Authors:
-
[1];
- Sandia National Laboratories, Livermore, California 94550, United States
- University of Texas at El Paso, El Paso, Texas 79902, United States
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office
- OSTI Identifier:
- 1415335
- Alternate Identifier(s):
- OSTI ID: 1421857; OSTI ID: 1490039
- Report Number(s):
- SAND-2017-10411J
Journal ID: ISSN 1932-7447
- Grant/Contract Number:
- EE0005958; AC04-94AL85000
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry. C Journal Volume: 122 Journal Issue: 1; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; thin films; cadmium compounds; CdTe; dislocations; grain boundaries; stacking fault; lamellar twin; double positioning twin
Citation Formats
Chavez, Jose J., Zhou, Xiao W., Almeida, Sergio F., Aguirre, Rodolfo, and Zubia, David. Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films. United States: N. p., 2018.
Web. doi:10.1021/acs.jpcc.7b08527.
Chavez, Jose J., Zhou, Xiao W., Almeida, Sergio F., Aguirre, Rodolfo, & Zubia, David. Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films. United States. https://doi.org/10.1021/acs.jpcc.7b08527
Chavez, Jose J., Zhou, Xiao W., Almeida, Sergio F., Aguirre, Rodolfo, and Zubia, David. Tue .
"Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films". United States. https://doi.org/10.1021/acs.jpcc.7b08527.
@article{osti_1415335,
title = {Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films},
author = {Chavez, Jose J. and Zhou, Xiao W. and Almeida, Sergio F. and Aguirre, Rodolfo and Zubia, David},
abstractNote = {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.},
doi = {10.1021/acs.jpcc.7b08527},
journal = {Journal of Physical Chemistry. C},
number = 1,
volume = 122,
place = {United States},
year = {Tue Jan 02 00:00:00 EST 2018},
month = {Tue Jan 02 00:00:00 EST 2018}
}
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https://doi.org/10.1021/acs.jpcc.7b08527
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Cited by: 8 works
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Figures / Tables:
Figure 1: Atomistic structures of three types of planar defects indicated by the dashed lines. (a) An intrinsic stacking fault ending in a Shockley partial dislocation core, (b) a double-positioning twin boundary (Te-core configuration) also known as a Σ3(112) grain boundary, and (c) a lamellar twin boundary also known asmore »
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