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Title: Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics

Abstract

Molecular dynamics (MD) simulations and experimental evaporation were applied to study the growth of evaporated (Cu)ZnTe on mono- and polycrystalline CdTe. The simulated structures show polytypism and polycrystallinity, including texturing and grain boundaries, diffusion, and other phenomena in excellent qualitative agreement with experimental atomic probe tomography, transmission electron microscope, and secondary ion mass spectrometry. Results show formation of Cu clusters in nonstoichiometric growths even at early stages of deposition. Results also show significantly faster diffusion along defected regions (uncorrelated CdTe grain boundaries) as compared with more highly crystalline areas (high-symmetry grain boundaries and pristine regions). Activation energies and pre-exponential factors of Cu, Zn, and Te diffusion were determined using simulation. The MD model captures crystal growth phenomena with a high degree of fidelity.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4]; ORCiD logo [5];  [6]; ORCiD logo [1]
  1. Univ. of Texas, El Paso, TX (United States)
  2. Univ. of Texas, El Paso, TX (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  3. Colorado School of Mines, Golden, CO (United States); REEL Solar, San Jose, CA (United States)
  4. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  5. Univ. of Texas, El Paso, TX (United States); Univ. of California, Berkeley, CA (United States)
  6. Colorado School of Mines, Golden, CO (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
OSTI Identifier:
1474058
Report Number(s):
SAND-2018-10163J
Journal ID: ISSN 2156-3381; 667923
Grant/Contract Number:  
AC04-94AL85000; EE0005958; DGE-0903670
Resource Type:
Accepted Manuscript
Journal Name:
IEEE Journal of Photovoltaics
Additional Journal Information:
Journal Volume: 8; Journal Issue: 2; Journal ID: ISSN 2156-3381
Publisher:
IEEE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Cadmium telluride (CdTe) diffusion; grain boundaries; molecular dynamics (MD); polycrystalline; thin films

Citation Formats

Aguirre, Rodolfo, Chavez, Jose Juan, Li, Jiaojiao, Zhou, Xiao Wang, Almeida, Sergio F., Wolden, Colin, and Zubia, David. Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics. United States: N. p., 2018. Web. doi:10.1109/JPHOTOV.2017.2782565.
Aguirre, Rodolfo, Chavez, Jose Juan, Li, Jiaojiao, Zhou, Xiao Wang, Almeida, Sergio F., Wolden, Colin, & Zubia, David. Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics. United States. doi:10.1109/JPHOTOV.2017.2782565.
Aguirre, Rodolfo, Chavez, Jose Juan, Li, Jiaojiao, Zhou, Xiao Wang, Almeida, Sergio F., Wolden, Colin, and Zubia, David. Thu . "Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics". United States. doi:10.1109/JPHOTOV.2017.2782565. https://www.osti.gov/servlets/purl/1474058.
@article{osti_1474058,
title = {Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics},
author = {Aguirre, Rodolfo and Chavez, Jose Juan and Li, Jiaojiao and Zhou, Xiao Wang and Almeida, Sergio F. and Wolden, Colin and Zubia, David},
abstractNote = {Molecular dynamics (MD) simulations and experimental evaporation were applied to study the growth of evaporated (Cu)ZnTe on mono- and polycrystalline CdTe. The simulated structures show polytypism and polycrystallinity, including texturing and grain boundaries, diffusion, and other phenomena in excellent qualitative agreement with experimental atomic probe tomography, transmission electron microscope, and secondary ion mass spectrometry. Results show formation of Cu clusters in nonstoichiometric growths even at early stages of deposition. Results also show significantly faster diffusion along defected regions (uncorrelated CdTe grain boundaries) as compared with more highly crystalline areas (high-symmetry grain boundaries and pristine regions). Activation energies and pre-exponential factors of Cu, Zn, and Te diffusion were determined using simulation. The MD model captures crystal growth phenomena with a high degree of fidelity.},
doi = {10.1109/JPHOTOV.2017.2782565},
journal = {IEEE Journal of Photovoltaics},
number = 2,
volume = 8,
place = {United States},
year = {2018},
month = {3}
}

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