Understanding misfit strain releasing mechanisms via molecular dynamics simulations of CdTe growth on {112}zinc-blende CdS
Abstract
Molecular dynamics simulations have been used to analyse microstructures of CdTe films grown on {112} surfaces of zinc-blende CdS. Interestingly, CdTe films grow in <331> orientations as opposed to <112> epitaxial orientations. At the CdTe-{331}/CdS-{112} interface, however, there exists an axis that is parallel to the <110> orientation of both CdS and CdTe. It is the direction orthogonal to this <110> that becomes different, being <116> for CdTe and <111> for CdS, respectively. Missing CdTe-{110} planes are found along the <110> axis, suggesting that the misfit strain is released by the conventional misfit dislocation mechanism along this axis. In the orthogonal axis, the misfit strain is found to be more effectively released by the new grain orientation mechanism. Our finding is supported by literature experimental observations of the change of growth direction when Cd0.96Zn0.04Te films are deposited on GaAs. Lastly the analyses of energetics clearly demonstrate the cause for the formation of the new orientation, and the insights gained from our studies can help understand the grain structures experimentally observed in lattice mismatched systems.
- Authors:
-
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Univ. of Texas at El Paso, El Paso, TX (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1328122
- Report Number(s):
- SAND-2015-6849J
Journal ID: ISSN 0021-8979; JAPIAU; 598961
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 4; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; II-VI semiconductors; molecular dynamics; epitaxy; dislocations; thin film growth
Citation Formats
Zhou, Xiaowang, Chavez, Jose J., Almeida, Sergio F., and Zubia, David. Understanding misfit strain releasing mechanisms via molecular dynamics simulations of CdTe growth on {112}zinc-blende CdS. United States: N. p., 2016.
Web. doi:10.1063/1.4959609.
Zhou, Xiaowang, Chavez, Jose J., Almeida, Sergio F., & Zubia, David. Understanding misfit strain releasing mechanisms via molecular dynamics simulations of CdTe growth on {112}zinc-blende CdS. United States. https://doi.org/10.1063/1.4959609
Zhou, Xiaowang, Chavez, Jose J., Almeida, Sergio F., and Zubia, David. Mon .
"Understanding misfit strain releasing mechanisms via molecular dynamics simulations of CdTe growth on {112}zinc-blende CdS". United States. https://doi.org/10.1063/1.4959609. https://www.osti.gov/servlets/purl/1328122.
@article{osti_1328122,
title = {Understanding misfit strain releasing mechanisms via molecular dynamics simulations of CdTe growth on {112}zinc-blende CdS},
author = {Zhou, Xiaowang and Chavez, Jose J. and Almeida, Sergio F. and Zubia, David},
abstractNote = {Molecular dynamics simulations have been used to analyse microstructures of CdTe films grown on {112} surfaces of zinc-blende CdS. Interestingly, CdTe films grow in <331> orientations as opposed to <112> epitaxial orientations. At the CdTe-{331}/CdS-{112} interface, however, there exists an axis that is parallel to the <110> orientation of both CdS and CdTe. It is the direction orthogonal to this <110> that becomes different, being <116> for CdTe and <111> for CdS, respectively. Missing CdTe-{110} planes are found along the <110> axis, suggesting that the misfit strain is released by the conventional misfit dislocation mechanism along this axis. In the orthogonal axis, the misfit strain is found to be more effectively released by the new grain orientation mechanism. Our finding is supported by literature experimental observations of the change of growth direction when Cd0.96Zn0.04Te films are deposited on GaAs. Lastly the analyses of energetics clearly demonstrate the cause for the formation of the new orientation, and the insights gained from our studies can help understand the grain structures experimentally observed in lattice mismatched systems.},
doi = {10.1063/1.4959609},
journal = {Journal of Applied Physics},
number = 4,
volume = 120,
place = {United States},
year = {Mon Jul 25 00:00:00 EDT 2016},
month = {Mon Jul 25 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Minority carrier lifetime variations associated with misfit dislocation networks in heteroepitaxial GaInP
journal, April 2010
- Haegel, Nancy M.; Williams, Scott E.; Frenzen, C. L.
- Semiconductor Science and Technology, Vol. 25, Issue 5
Colloidal nanocrystal heterostructures with linear and branched topology
journal, July 2004
- Milliron, Delia J.; Hughes, Steven M.; Cui, Yi
- Nature, Vol. 430, Issue 6996, p. 190-195
Critical layer thickness for misfit dislocation stability in multilayer structures
journal, April 1990
- Hirth, J. P.; Feng, Xiaoxin
- Journal of Applied Physics, Vol. 67, Issue 7
Mechanical properties of thin films
journal, November 1989
- Nix, William D.
- Metallurgical Transactions A, Vol. 20, Issue 11
Theoretical comparison of the stability characteristics of capped and uncapped GexSi1−x strained epilayers
journal, August 1992
- Jain, S. C.; Gosling, T. J.; Willis, J. R.
- Solid-State Electronics, Vol. 35, Issue 8
A new study of critical layer thickness, stability and strain relaxation in pseudomorphic ge x si 1-x strained epilayers
journal, May 1992
- Jain, Suresh C.; Gosling, T. J.; Willis, J. R.
- Philosophical Magazine A, Vol. 65, Issue 5
Catalyst-Assisted Solution−Liquid−Solid Synthesis of CdS/CdSe Nanorod Heterostructures
journal, January 2007
- Ouyang, Lian; Maher, Kristin N.; Yu, Chun Liang
- Journal of the American Chemical Society, Vol. 129, Issue 1
Structural and optical investigations on CdS thin films grown by chemical bath technique
journal, February 2001
- Subba Ramaiah, Kodigala; Pilkington, R. D.; Hill, A. E.
- Materials Chemistry and Physics, Vol. 68, Issue 1-3
Atomistic simulation of the vapor deposition of Ni/Cu/Ni multilayers: Incident adatom angle effects
journal, January 2000
- Zhou, X. W.; Wadley, H. N. G.
- Journal of Applied Physics, Vol. 87, Issue 1
Microstructural Characterization of CdTe(211)B/ZnTe/Si(211) Heterostructures Grown by Molecular Beam Epitaxy
journal, June 2011
- Zhao, W. F.; Jacobs, R. N.; Jaime-Vasquez, M.
- Journal of Electronic Materials, Vol. 40, Issue 8
Calculation of critical-layer-thickness and strain relaxation in GexSi1−x strained layers with interacting 60 and 90° dislocations
journal, March 1993
- Jain, Uma; Jain, S. C.; Nijs, J.
- Solid-State Electronics, Vol. 36, Issue 3
An atomistically validated continuum model for strain relaxation and misfit dislocation formation
journal, June 2016
- Zhou, X. W.; Ward, D. K.; Zimmerman, J. A.
- Journal of the Mechanics and Physics of Solids, Vol. 91
A molecular dynamics study of nickel vapor deposition: Temperature, incident angle, and adatom energy effects
journal, April 1997
- Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G.
- Acta Materialia, Vol. 45, Issue 4
Molecular Dynamics Simulations of CdTe / CdS Heteroepitaxy - Effect of Substrate Orientation
journal, April 2016
- J. Chavez, Jose; W. Zhou, Xiao; F. Almeida, Sergio
- Journal of Materials Science Research, Vol. 5, Issue 3
Critical layer thicknesses for inclined dislocation stability in multilayer structures
journal, August 1992
- Feng, Xiaoxin; Hirth, J. P.
- Journal of Applied Physics, Vol. 72, Issue 4
III–nitrides: Growth, characterization, and properties
journal, February 2000
- Jain, S. C.; Willander, M.; Narayan, J.
- Journal of Applied Physics, Vol. 87, Issue 3, p. 965-1006
The energetics of dislocation array stability in strained epitaxial layers
journal, June 1993
- Gosling, T. J.; Willis, J. R.; Bullough, R.
- Journal of Applied Physics, Vol. 73, Issue 12
High-fidelity simulations of CdTe vapor deposition from a bond-order potential-based molecular dynamics method
journal, June 2012
- Zhou, X. W.; Ward, D. K.; Wong, B. M.
- Physical Review B, Vol. 85, Issue 24
The energy of an array of dislocations: Implications for strain relaxation in semiconductor heterostructures
journal, July 1990
- Willis, J. R.; Jain, Suresh c.; Bullough, R.
- Philosophical Magazine A, Vol. 62, Issue 1
Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te
journal, August 2013
- Zhou, X. W.; Ward, D. K.; Martin, J. E.
- Physical Review B, Vol. 88, Issue 8
HREM studies of twins in Cd1−xZnxTe (x≈0.04) thin films grown by molecular beam epitaxy
journal, September 2009
- He, Z. B.; Stolitchnov, I.; Setter, N.
- Journal of Alloys and Compounds, Vol. 484, Issue 1-2
Electrochemical Fabrication of CdS Nanowire Arrays in Porous Anodic Aluminum Oxide Templates
journal, January 1996
- Routkevitch, Dmitri; Bigioni, Terry; Moskovits, Martin
- The Journal of Physical Chemistry, Vol. 100, Issue 33, p. 14037-14047
Misfit strain and misfit dislocations in lattice mismatched epitaxial layers and other systems
journal, June 1997
- Jain, S. C.; Harker, A. H.; Cowley, R. A.
- Philosophical Magazine A, Vol. 75, Issue 6
Works referencing / citing this record:
Altering thermal transport by strained-layer epitaxy
journal, May 2018
- Majdi, Tahereh; Pal, Souvik; Hafreager, Anders
- Applied Physics Letters, Vol. 112, Issue 19
Predictive modeling of misfit dislocation induced strain relaxation effect on self-rolling of strain-engineered nanomembranes
journal, September 2018
- Chen, Cheng; Song, Pengfei; Meng, Fanchao
- Applied Physics Letters, Vol. 113, Issue 11
Vacancy-assisted core transformation and mobility modulation of a-type edge dislocations in wurtzite GaN
journal, September 2019
- Chen, Cheng; Meng, Fanchao; Chen, Huicong
- Journal of Physics D: Applied Physics, Vol. 52, Issue 49