High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics
Abstract
Molecular dynamics simulations of polycrystalline growth of CdTe/CdS heterostructures have been performed. First, CdS was deposited on an amorphous CdS substrate, forming a polycrystalline film. Subsequently, CdTe was deposited on top of the polycrystalline CdS film. Cross-sectional images show grain formation at early stages of the CdS growth. During CdTe deposition, the CdS structure remains almost unchanged. Concurrently, CdTe grain boundary motion was detected after the first 24.4 nanoseconds of CdTe deposition. With the elapse of time, this grain boundary pins along the CdS/CdTe interface, leaving only a small region of epitaxial growth. CdTe grains are larger than CdS grains in agreement with experimental observations in the literature. Crystal phase analysis shows that zinc blende structure dominates over the wurtzite structure inside both CdS and CdTe grains. Composition analysis shows Te and S diffusion to the CdS and CdTe films, respectively. Lastly, these simulated results may stimulate new ideas for studying and improving CdTe solar cell efficiency.
- Authors:
-
- The Univ. of Texas at El Paso, El Paso, TX (United States)
- Sandia National Lab. (SNL-CA), Livermore, CA (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:
- 1367348
- Report Number(s):
- SAND-2017-5315J
Journal ID: ISSN 2059-8521; applab; 653433
- Grant/Contract Number:
- AC04-94AL85000; EE0005958; NA0003525; ACI-1053575
- Resource Type:
- Accepted Manuscript
- Journal Name:
- MRS Advances
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 53; Journal ID: ISSN 2059-8521
- Publisher:
- Materials Research Society (MRS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; thin film; simulation; grain boundaries
Citation Formats
Aguirre, Rodolfo, Chavez, Jose Juan, Zhou, Xiaowang, and Zubia, David. High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics. United States: N. p., 2017.
Web. doi:10.1557/adv.2017.440.
Aguirre, Rodolfo, Chavez, Jose Juan, Zhou, Xiaowang, & Zubia, David. High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics. United States. https://doi.org/10.1557/adv.2017.440
Aguirre, Rodolfo, Chavez, Jose Juan, Zhou, Xiaowang, and Zubia, David. Tue .
"High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics". United States. https://doi.org/10.1557/adv.2017.440. https://www.osti.gov/servlets/purl/1367348.
@article{osti_1367348,
title = {High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics},
author = {Aguirre, Rodolfo and Chavez, Jose Juan and Zhou, Xiaowang and Zubia, David},
abstractNote = {Molecular dynamics simulations of polycrystalline growth of CdTe/CdS heterostructures have been performed. First, CdS was deposited on an amorphous CdS substrate, forming a polycrystalline film. Subsequently, CdTe was deposited on top of the polycrystalline CdS film. Cross-sectional images show grain formation at early stages of the CdS growth. During CdTe deposition, the CdS structure remains almost unchanged. Concurrently, CdTe grain boundary motion was detected after the first 24.4 nanoseconds of CdTe deposition. With the elapse of time, this grain boundary pins along the CdS/CdTe interface, leaving only a small region of epitaxial growth. CdTe grains are larger than CdS grains in agreement with experimental observations in the literature. Crystal phase analysis shows that zinc blende structure dominates over the wurtzite structure inside both CdS and CdTe grains. Composition analysis shows Te and S diffusion to the CdS and CdTe films, respectively. Lastly, these simulated results may stimulate new ideas for studying and improving CdTe solar cell efficiency.},
doi = {10.1557/adv.2017.440},
journal = {MRS Advances},
number = 53,
volume = 2,
place = {United States},
year = {Tue Jun 20 00:00:00 EDT 2017},
month = {Tue Jun 20 00:00:00 EDT 2017}
}
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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
Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe
journal, April 2019
- Aguirre, Rodolfo; Abdullah, Sharmin; Zhou, Xiaowang
- Nanomaterials, Vol. 9, Issue 4