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High Fidelity Polycrystalline CdTe/CdS Heterostructures via Molecular Dynamics

Published online by Cambridge University Press:  20 June 2017

Rodolfo Aguirre ,
Jose J. Chavez ,
Xiaowang Zhou  and
David Zubia
Rodolfo Aguirre*
Affiliation:
The University of Texas at El Paso El Paso, Texas 79968, U.S.A
Jose J. Chavez
Affiliation:
Sandia National Laboratories Livermore, CA 94550, U.S.A
Xiaowang Zhou
Affiliation:
Sandia National Laboratories Livermore, CA 94550, U.S.A
David Zubia
Affiliation:
The University of Texas at El Paso El Paso, Texas 79968, U.S.A
*
*(Email: raguirre4@miners.utep.edu)
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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. These simulated results may stimulate new ideas for studying and improving CdTe solar cell efficiency.

Keywords

thin filmsimulationgrain boundaries
Type
Articles
Information
MRS Advances , Volume 2 , Issue 53: Energy Storage and Conversion , 2017 , pp. 3225 - 3230
Copyright
Copyright © Materials Research Society 2017 

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