High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics

Aguirre, Rodolfo; Chavez, Jose Juan; Zhou, Xiaowang; Zubia, David

doi:10.1557/adv.2017.440

High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics

Journal Article · Tue Jun 20 00:00:00 EDT 2017 · MRS Advances

DOI:https://doi.org/10.1557/adv.2017.440· OSTI ID:1367348

Aguirre, Rodolfo ^[1]; Chavez, Jose Juan ^[2]; Zhou, Xiaowang ^[2]; Zubia, David ^[1]

The Univ. of Texas at El Paso, El Paso, TX (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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.

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)

Grant/Contract Number:: AC04-94AL85000; EE0005958; NA0003525

OSTI ID:: 1367348

Report Number(s):: SAND--2017-5315J; 653433

Journal Information:: MRS Advances, Journal Name: MRS Advances Journal Issue: 53 Vol. 2; ISSN 2059-8521; ISSN applab

Publisher:: Materials Research Society (MRS)Copyright Statement

Country of Publication:: United States

Language:: English

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Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe Aguirre, Rodolfo; Abdullah, Sharmin; Zhou, Xiaowang Nanomaterials, Vol. 9, Issue 4 https://doi.org/10.3390/nano9040552	journal	April 2019

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36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
grain boundaries
simulation
thin film

High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics

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References (12)

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