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Title: 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:
 [1];  [2];  [2];  [1]
  1. The Univ. of Texas at El Paso, El Paso, TX (United States)
  2. 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. doi: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. doi: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 = {2017},
month = {6}
}

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Works referenced in this record:

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