Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics

Aguirre, Rodolfo; Chavez, Jose Juan; Li, Jiaojiao; Zhou, Xiao Wang; Almeida, Sergio F.; Wolden, Colin; Zubia, David

doi:10.1109/JPHOTOV.2017.2782565

Title: 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:

^[1];

^[2]; Li, Jiaojiao ^[3];

^[4];

^[5]; Wolden, Colin ^[6];

^[1]

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:: Thu Mar 01 00:00:00 EST 2018

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.

Copy to clipboard


                    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

Copy to clipboard


                    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.

Copy to clipboard


                    
@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}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1109/JPHOTOV.2017.2782565

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 4 works

Citation information provided by
Web of Science

Figures / Tables:

Fig. 1: Cross-sectional atomic species images of simulated (Cu)ZnTe films deposited on monocrystalline CdTe with Cu loading of (a) O% (b) 10%, (c) stoichiometric 10% and (d) 33%. Simulated (Cu)ZnTe films deposited on polycrystalline CdT e/CdS with Cu loading of (e) 10% and (f) stoichiometric 10%.

All figures and tables (9 total)

Save / Share:

Export Metadata

Save to My Library

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
DOI: 10.3390/nano9040552

Figures / Tables found in this record:

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

Similar Records in DOE PAGES and OSTI.GOV collections:

The roles of ZnTe buffer layers on CdTe solar cell performance

Journal Article Wolden, Colin A. ; Abbas, Ali ; Li, Jiaojiao ; ... - Solar Energy Materials and Solar Cells

The use of ZnTe buffer layers at the back contact of CdTe solar cells has been credited with contributing to recent improvements in both champion cell efficiency and module stability. To better understand the controlling physical and chemical phenomena, high resolution transmission electron microscopy (HR-TEM) and atom probe tomography (APT) were used to study the evolution of the back contact region during rapid thermal processing (RTP) of this layer. After activation the ZnTe layer, initially nanocrystalline and homogenous, transforms into a bilayer structure consisting of a disordered region in contact with CdTe characterized by significant Cd–Zn interdiffusion, and a nanocrystallinemore »« less
Cited by 62
https://doi.org/10.1016/j.solmat.2015.12.019

Full Text Available
Collaborative atomic-scale design, analysis, and nanofabrication for record breaking, single-crystal Zn(x)Cd(1-x)Te solar cell arrays

Technical Report Zubia, David ; Zhou, Xiaowang

Cadmium telluride (CdTe) based photovoltaics provide a viable solar energy solution because of their short payback time, low manufacturing cost, and high theoretical efficiency ~29%. However, the highest record laboratory efficiency is only 22.1% and long-term performance degradation is ~1 % per year which hinders greater economic viability. Higher open circuit voltage (Voc) and fill factor (FF) are needed to increase the efficiency of the solar cell. Cells with record energy conversion efficiencies report short current (Jsc) values close to their theoretical maximum. However, Voc and FF in these devices remain well below their anticipated optimum. These electrical parameters dependmore »« less
High fidelity polycrystalline CdTe/CdS heterostructures via molecular dynamics

Journal Article Aguirre, Rodolfo ; Chavez, Jose Juan ; Zhou, Xiaowang ; ... - MRS Advances

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 grainsmore »« less
https://doi.org/10.1557/adv.2017.440

Full Text Available
Effects of CdTe growth conditions and techniques on the efficiency limiting defects and mechanisms in CdTe solar cells

Journal Article Rohatgi, A ; Chou, H C ; Jokerst, N M ; ... - AIP Conference Proceedings

CdTe solar cells were fabricated by depositing CdTe films on CdS/SnO{sub 2}/glass substrates using close-spaced sublimation (CSS) and metalorganic chemical vapor deposition (MOCVD). Te/Cd mole ratio was varied in the range of 0.02 to 6 in the MOCVD growth ambient in an attempt to vary the native defect concentration. Polycrystalline CdTe layers grown by MOCVD and CSS both showed average grain size of about 2 {mu}m. However, the CdTe films grown by CSS were found to be less faceted and more dense compared to the CdTe grown by MOCVD. CdTe growth techniques and conditions had a significant impact on themore »« less
https://doi.org/10.1063/1.49428
Analysis of Cu Diffusion in ZnTe-Based Contacts for Thin-Film CdS/CdTe Solar Cells

Conference Narayanswamy, C ; Gessert, T. A. and Asher, S. E.

Ohmic contacts to thin-film CdS/CdTe photovoltaic devices have been formed using a two-layer contact interface of undoped ZnTe (ZnTe) and Cu-doped ZnTe (ZnTe:Cu), followed by Ni or Ti as an outer metallization. Secondary ion mass spectroscopy (SIMS) is used to study Cu diffusion within this back-contact structure, and also, to monitor Cu diffusion from the contact into the CdTe. When Ni metallization is used, the ZnTe:Cu layer becomes increasingly depleted of Cu, and Ni diffusion into the ZnTe:Cu increases as the contact deposition temperature increases from 100 C to 300 C. Cu depletion is not observed when Ni is replacedmore »« less
Full Text Available

Similar Records

Title: Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics

Abstract

Citation Formats

Figures / Tables:

Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe journal, April 2019

Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe
journal, April 2019