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

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.
 [1] ;  [1] ;  [2] ;  [1]
  1. Univ. of Texas at El Paso, El Paso, TX (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 0022-0248; PII: S0022024816300252
Grant/Contract Number:
AC04-94AL85000; EE0005958
Accepted Manuscript
Journal Name:
Journal of Crystal Growth
Additional Journal Information:
Journal Volume: 441; Journal Issue: C; Journal ID: ISSN 0022-0248
Research Org:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
36 MATERIALS SCIENCE; molecular dynamics; defects; single crystal growth; homoepitaxy growth; cadmium sulfide
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1359319