Effect of substrate orientation on CdS homoepitaxy by molecular dynamics

Almeida, S.; Chavez, J. J.; Zhou, X. W.; Zubia, D.

doi:10.1016/j.jcrysgro.2016.02.006

Title: Effect of substrate orientation on CdS homoepitaxy by molecular dynamics

Full Record
Other Related Research

Abstract

CdS homoepitaxy growth was performed by molecular dynamics using different substrate orientations and structures in order to analyze the CdS crystallinity. As anticipated from thermodynamics of homoepitaxy, highly crystalline films with only point defects were obtained on substrates with rectangular surface geometries, including View the MathML source[112¯] zinc blende (ZB), ^[101¯0] wurtzite (WZ), ^[112¯0] WZ, [110][110] ZB, [010][010] ZB, and View the MathML source[1101110] ZB. In contrast, films grown on substrates with hexagonal surface geometries, corresponding to the [0001][0001] WZ and [111][111] ZB growth directions, showed structures with a large number of defects including; anti-sites, vacancies, stacking faults, twinning, and polytypism. WZ and ZB transitions and grain boundaries are identified using a lattice identification algorithm and represented graphically in a structural map. A dislocation analysis was performed to detect, identify, and quantify linear defects within the atomistic data. Systematic simulations using different temperatures, deposition rates, and substrate polarities were perform to analyze the trends of dislocation densities on [0001][0001] WZ direction and showed persistent polytypism. As a result, the polytypism observed in the films grown on the substrates with hexagonal surface geometry is attributed to the similar formation energies of the WZ and ZB phases.

Authors:

Almeida, S. ^[1]; Chavez, J. J. ^[1]; Zhou, X. W. ^[2]; Zubia, D. ^[1]

Univ. of Texas at El Paso, El Paso, TX (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Publication Date:: Wed Feb 10 00:00:00 EST 2016

Research Org.:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1262639

Alternate Identifier(s):: OSTI ID: 1359319

Report Number(s):: SAND-2016-6490J
Journal ID: ISSN 0022-0248; PII: S0022024816300252

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

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Crystal Growth

Additional Journal Information:: Journal Volume: 441; Journal Issue: C; Journal ID: ISSN 0022-0248

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; molecular dynamics; defects; single crystal growth; homoepitaxy growth; cadmium sulfide

Citation Formats


                    Almeida, S., Chavez, J. J., Zhou, X. W., and Zubia, D. Effect of substrate orientation on CdS homoepitaxy by molecular dynamics.  United States: N. p., 2016. 
Web.  doi:10.1016/j.jcrysgro.2016.02.006.

Copy to clipboard


                    Almeida, S., Chavez, J. J., Zhou, X. W., & Zubia, D. Effect of substrate orientation on CdS homoepitaxy by molecular dynamics.  United States.  https://doi.org/10.1016/j.jcrysgro.2016.02.006

Copy to clipboard


                    Almeida, S., Chavez, J. J., Zhou, X. W., and Zubia, D. Wed .  
"Effect of substrate orientation on CdS homoepitaxy by molecular dynamics".  United States.  https://doi.org/10.1016/j.jcrysgro.2016.02.006.  https://www.osti.gov/servlets/purl/1262639.

Copy to clipboard


                    
@article{osti_1262639,

  title        = {Effect of substrate orientation on CdS homoepitaxy by molecular dynamics},

  author       = {Almeida, S. and Chavez, J. J. and Zhou, X. W. and Zubia, D.},

  abstractNote = {CdS homoepitaxy growth was performed by molecular dynamics using different substrate orientations and structures in order to analyze the CdS crystallinity. As anticipated from thermodynamics of homoepitaxy, highly crystalline films with only point defects were obtained on substrates with rectangular surface geometries, including View the MathML source[112¯] zinc blende (ZB), [101¯0] wurtzite (WZ), [112¯0] WZ, [110][110] ZB, [010][010] ZB, and View the MathML source[1101110] ZB. In contrast, films grown on substrates with hexagonal surface geometries, corresponding to the [0001][0001] WZ and [111][111] ZB growth directions, showed structures with a large number of defects including; anti-sites, vacancies, stacking faults, twinning, and polytypism. WZ and ZB transitions and grain boundaries are identified using a lattice identification algorithm and represented graphically in a structural map. A dislocation analysis was performed to detect, identify, and quantify linear defects within the atomistic data. Systematic simulations using different temperatures, deposition rates, and substrate polarities were perform to analyze the trends of dislocation densities on [0001][0001] WZ direction and showed persistent polytypism. As a result, the polytypism observed in the films grown on the substrates with hexagonal surface geometry is attributed to the similar formation energies of the WZ and ZB phases.},

  doi          = {10.1016/j.jcrysgro.2016.02.006},

  journal      = {Journal of Crystal Growth},

  number       = C,

  volume       = 441,

  place        = {United States},

  year         = {Wed Feb 10 00:00:00 EST 2016},

  month        = {Wed Feb 10 00:00:00 EST 2016}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.jcrysgro.2016.02.006

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 4 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Properties of CdTe films grown by molecular beam epitaxy

Thesis/Dissertation Myers, II, T H

The properties of CdTe films grown by molecular beam epitaxy (MBE) in ultrahigh vacuum were studied. Homoepitaxial growth of CdTe on CdTe and heteroepitaxial growth of CdTe on Si, InSb, and sapphire were investigated. The structural, optical, and electrical properties were investigated for each film. A systematic variation of the Cd/Te vapor flux ratio during film growth allowed the preparation of a series of films whose resistivity varied more than eleven orders of magnitude through incorporation of excess Te. Stoichiometric CdTe films were obtained using a stoichiometric vapor flux. A systematic study of CdTe film growth on hydroplaned (111)A andmore »« less
Growth mechanism of ZnO low-temperature homoepitaxy

Journal Article Park, S H ; Minegishi, T ; Lee, H J ; ... - Journal of Applied Physics

The authors report on the growth mechanism of ZnO homoepitaxy at the low-temperature range of 500 deg. C, which is unavailable to obtain high-quality ZnO films in heteroepitaxy. One typical set of ZnO films were grown on (0001) ZnO substrates by molecular-beam epitaxy: a standard structure without buffer and two buffered structures with high-temperature (HT) homobuffer and low-temperature (LT) homobuffer. As a result, the LT homobuffered structure had the outstanding material properties: the surface roughness is 0.9 nm, the full width at half maximum of x-ray rocking curve is 13 arcsec, and the emission linewidth of donor-bound excitons is 2.4more »« less
https://doi.org/10.1063/1.3630030
CVD growth and properties of boron phosphide on 3C-SiC

Journal Article Padavala, Balabalaji ; Frye, C. D. ; Wang, Xuejing ; ... - Journal of Crystal Growth

Improving the crystalline quality of boron phosphide (BP) is essential for realizing its full potential in semiconductor device applications. In this study, 3C-SiC was tested as a substrate for BP epitaxy. BP films were grown on 3C-SiC(100)/Si, 3C-SiC(111)/Si, and 3C-SiC(111)/4H-SiC(0001) substrates in a horizontal chemical vapor deposition (CVD) system. Films were produced with good crystalline orientation and morphological features in the temperature range of 1000–1200 °C using a PH3+B2H6+H2 mixture. Rotational twinning was absent in the BP due to the crystal symmetry-matching with 3C-SiC. Confocal 3D Raman imaging of BP films revealed primarily uniform peak shift and peak widths acrossmore »« less
https://doi.org/10.1016/j.jcrysgro.2016.05.031
Structural and optical properties of homoepitaxial GaN layers

Conference Baranowski, J M ; Polish Academy of Sciences, Warsaw ; Liliental-Weber, Z ; ...

The review of structural and optical properties of homoepitaxial layers grown by MOCVD on single crystals GaN substrates is presented. The TEM technique is used to characterize the structural properties of epi-layers. It is found that the structural properties of GaN homoepitaxial layers are determined by the polarity of the substrate surface on which the growth takes place. It is shown that threading dislocations are present only in the layers grown on the [0001] smooth surface. On the other hand the layers grown on the [0001] rough surface are free from vertical defects. The characteristic feature of the growth onmore »« less
Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films

Journal Article Chavez, Jose J. ; Zhou, Xiao W. ; Almeida, Sergio F. ; ... - Journal of Physical Chemistry. C

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 heteroepitaxymore »« less
Cited by 8
https://doi.org/10.1021/acs.jpcc.7b08527

Similar Records