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:
-
- Univ. of Texas, El Paso, TX (United States)
- Univ. of Texas, El Paso, TX (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Colorado School of Mines, Golden, CO (United States); REEL Solar, San Jose, CA (United States)
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Univ. of Texas, El Paso, TX (United States); Univ. of California, Berkeley, CA (United States)
- 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. https://doi.org/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. https://doi.org/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 = {Thu Mar 01 00:00:00 EST 2018},
month = {Thu Mar 01 00:00:00 EST 2018}
}
Web of Science
Figures / Tables:
Works referencing / citing this record:
Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe
journal, April 2019
- Aguirre, Rodolfo; Abdullah, Sharmin; Zhou, Xiaowang
- Nanomaterials, Vol. 9, Issue 4
Figures / Tables found in this record: