Atomistic models of Cu diffusion in CuInSe2 under variations in composition

Sommer, David E.; Dunham, Scott T.

doi:10.1063/1.5017475

Title: Atomistic models of Cu diffusion in CuInSe₂ under variations in composition

Abstract

Here we construct an analytic model for the composition dependence of the vacancy-mediated Cu diffusion coefficient in undoped CuInSe₂ using parameters from density functional theory. The applicability of this model is supported numerically with kinetic lattice Monte Carlo and Onsager transport tensors. We discuss how this model relates to experimental measurements of Cu diffusion, arguing that our results can account for significant contributions to the bulk diffusion of Cu tracers in non-stoichiometric CuInSe₂.

Authors:

Sommer, David E. ^[1]; Dunham, Scott T. ^[2]

Univ. of Washington, Seattle, WA (United States). Dept. of Physics
Univ. of Washington, Seattle, WA (United States). Dept. of Physics, and Dept. of Electrical Engineering

Publication Date:: Tue Mar 20 00:00:00 EDT 2018

Research Org.:: Stanford Univ., CA (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

OSTI Identifier:: 1540156

Alternate Identifier(s):: OSTI ID: 1427324

Grant/Contract Number:: EE0004946

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 123; Journal Issue: 11; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; Physics

Citation Formats


                    Sommer, David E., and Dunham, Scott T. Atomistic models of Cu diffusion in CuInSe2 under variations in composition.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5017475.

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                    Sommer, David E., & Dunham, Scott T. Atomistic models of Cu diffusion in CuInSe2 under variations in composition.  United States.  https://doi.org/10.1063/1.5017475

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                    Sommer, David E., and Dunham, Scott T. Tue .  
"Atomistic models of Cu diffusion in CuInSe2 under variations in composition".  United States.  https://doi.org/10.1063/1.5017475.  https://www.osti.gov/servlets/purl/1540156.

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@article{osti_1540156,

  title        = {Atomistic models of Cu diffusion in CuInSe2 under variations in composition},

  author       = {Sommer, David E. and Dunham, Scott T.},

  abstractNote = {Here we construct an analytic model for the composition dependence of the vacancy-mediated Cu diffusion coefficient in undoped CuInSe2 using parameters from density functional theory. The applicability of this model is supported numerically with kinetic lattice Monte Carlo and Onsager transport tensors. We discuss how this model relates to experimental measurements of Cu diffusion, arguing that our results can account for significant contributions to the bulk diffusion of Cu tracers in non-stoichiometric CuInSe2.},

  doi          = {10.1063/1.5017475},

  journal      = {Journal of Applied Physics},

  number       = 11,

  volume       = 123,

  place        = {United States},

  year         = {Tue Mar 20 00:00:00 EDT 2018},

  month        = {Tue Mar 20 00:00:00 EDT 2018}

}

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Similar Records

Title: Atomistic models of Cu diffusion in CuInSe2 under variations in composition

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Photovoltaic properties and junction formation in CuInSe 2 journal, June 1977

Vacancy mediated substitutional diffusion in binary crystalline solids journal, February 2010

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Ionic mobility and electronic junction movement in CuInSe2 journal, September 1988

Special points for Brillouin-zone integrations journal, June 1976

Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations journal, July 2017

Temperature-dependent nuclear magnetic resonance in CuIn X 2 ( X = S , S e , T e ) chalcopyrite-structure compounds journal, May 1983

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

NMR studies of CuInS2 and CuInSe2 crystals grown by the Bridgman method journal, February 2000

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First-Principles Calculation of Self-Diffusion Coefficients journal, May 2008

First-principles calculations for point defects in solids journal, March 2014

Ion migration in chalcopyrite semiconductors journal, December 1992

Room-temperature detection of mobile impurities in compound semiconductors by transient ion drift journal, May 1997

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A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Frequency factors and isotope effects in solid state rate processes journal, January 1957

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Formation, migration, and clustering of point defects in CuInSe 2 from first principles journal, August 2014

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Stability Issues of Cu(In,Ga)Se 2 -Based Solar Cells journal, May 2000

Title: Atomistic models of Cu diffusion in CuInSe₂ under variations in composition

Generalized Gradient Approximation Made Simple
journal, October 1996

Photovoltaic properties and junction formation in CuInSe ₂
journal, June 1977

Vacancy mediated substitutional diffusion in binary crystalline solids
journal, February 2010

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Ionic mobility and electronic junction movement in CuInSe2
journal, September 1988

Special points for Brillouin-zone integrations
journal, June 1976

Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations
journal, July 2017

Temperature-dependent nuclear magnetic resonance in $CuIn X_{2} (X = S, S e, T e)$ chalcopyrite-structure compounds
journal, May 1983

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

NMR studies of CuInS2 and CuInSe2 crystals grown by the Bridgman method
journal, February 2000

Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry
journal, July 2015

Direct evidence for diffusion and electromigration of Cu in CuInSe2
journal, November 1997

First-Principles Calculation of Self-Diffusion Coefficients
journal, May 2008

First-principles calculations for point defects in solids
journal, March 2014

Ion migration in chalcopyrite semiconductors
journal, December 1992

Room-temperature detection of mobile impurities in compound semiconductors by transient ion drift
journal, May 1997

Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory
journal, July 2010

KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations
journal, September 2014

Phase segregation, Cu migration and junction formation in Cu(In, Ga)Se ₂
journal, May 1999

Diffusion in Solids: Fundamentals, Methods, Materials, Diffusion-Controlled Processes
book, January 2007

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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journal, January 1957

Automatic numerical evaluation of vacancy-mediated transport for arbitrary crystals: Onsager coefficients in the dilute limit using a Green function approach
journal, June 2017

Formation, migration, and clustering of point defects in CuInSe ₂ from first principles
journal, August 2014

Space charge effects on dopant diffusion coefficient measurements in semiconductors
journal, May 1998

Stability Issues of Cu(In,Ga)Se ₂ -Based Solar Cells
journal, May 2000