Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics

Varley, J. B.; Lordi, V.; He, X.; Rockett, A.

doi:10.1103/PhysRevMaterials.1.025403

Title: Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics

Abstract

Here, to compete with existing and more mature solar cell technologies such as crystalline Si, thin-film photovoltaics require optimization of every aspect in the device heterostructure to reach maximum efficiencies and cost effectiveness. For absorbers like CdTe, Cu(In,Ga)Se₂ (CIGSe), and Cu₂ZnSn(S,Se)₄ (CZTSSe), improving the n-type buffer layer partner beyond conventional CdS is one avenue that can reduce photocurrent losses and improve overall performance. Here, we use first-principles calculations based on hybrid functionals to explore alloys spanning the Cd-, Zn-, O-, and S-containing phase space to identify compositions that may be superior to common buffers like pure CdS or Zn(O,S). We address issues highly correlated with device performance such as lattice-matching for improved buffer-absorber epitaxy and interface quality, dopability, the band gap for reduced absorption losses in the buffer, and the conduction-band offsets shown to facilitate improved charge separation from photoexcited carriers. We supplement our analysis with device-level simulations as parameterized from our calculations and real devices to assess our conclusions of low-Zn and O content buffers showing improved performance with respect to CdS buffers.

Authors:

Varley, J. B. ^[1]; Lordi, V. ^[1]; He, X. ^[2]; Rockett, A. ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)

Publication Date:: Mon Jul 17 00:00:00 EDT 2017

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1418936

Alternate Identifier(s):: OSTI ID: 1371613

Report Number(s):: LLNL-JRNL-726081
Journal ID: ISSN 2475-9953; PRMHAR; TRN: US1801316

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 1; Journal Issue: 2; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; 36 MATERIALS SCIENCE

Citation Formats


                    Varley, J. B., Lordi, V., He, X., and Rockett, A. Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevMaterials.1.025403.

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                    Varley, J. B., Lordi, V., He, X., & Rockett, A. Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics.  United States.  https://doi.org/10.1103/PhysRevMaterials.1.025403

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                    Varley, J. B., Lordi, V., He, X., and Rockett, A. Mon .  
"Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics".  United States.  https://doi.org/10.1103/PhysRevMaterials.1.025403.  https://www.osti.gov/servlets/purl/1418936.

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@article{osti_1418936,

  title        = {Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics},

  author       = {Varley, J. B. and Lordi, V. and He, X. and Rockett, A.},

  abstractNote = {Here, to compete with existing and more mature solar cell technologies such as crystalline Si, thin-film photovoltaics require optimization of every aspect in the device heterostructure to reach maximum efficiencies and cost effectiveness. For absorbers like CdTe, Cu(In,Ga)Se2 (CIGSe), and Cu2ZnSn(S,Se)4 (CZTSSe), improving the n-type buffer layer partner beyond conventional CdS is one avenue that can reduce photocurrent losses and improve overall performance. Here, we use first-principles calculations based on hybrid functionals to explore alloys spanning the Cd-, Zn-, O-, and S-containing phase space to identify compositions that may be superior to common buffers like pure CdS or Zn(O,S). We address issues highly correlated with device performance such as lattice-matching for improved buffer-absorber epitaxy and interface quality, dopability, the band gap for reduced absorption losses in the buffer, and the conduction-band offsets shown to facilitate improved charge separation from photoexcited carriers. We supplement our analysis with device-level simulations as parameterized from our calculations and real devices to assess our conclusions of low-Zn and O content buffers showing improved performance with respect to CdS buffers.},

  doi          = {10.1103/PhysRevMaterials.1.025403},

  journal      = {Physical Review Materials},

  number       = 2,

  volume       = 1,

  place        = {United States},

  year         = {Mon Jul 17 00:00:00 EDT 2017},

  month        = {Mon Jul 17 00:00:00 EDT 2017}

}

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Scientific Reports, Vol. 10, Issue 1
DOI: 10.1038/s41598-020-58835-5

Works referencing / citing this record:

The role of oxygen doping on elemental intermixing at the PVD-CdS/Cu (InGa)Se ₂ heterojunction
journal, December 2018

He, Xiaoqing; Ercius, Peter; Varley, Joel
Progress in Photovoltaics: Research and Applications, Vol. 27, Issue 3
DOI: 10.1002/pip.3087

Assessing the role of hydrogen in Fermi-level pinning in chalcopyrite and kesterite solar absorbers from first-principles calculations
journal, April 2018

Varley, J. B.; Lordi, V.; Ogitsu, T.
Journal of Applied Physics, Vol. 123, Issue 16
DOI: 10.1063/1.5006272

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Title: Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics

Abstract

Citation Formats

Stability of Cd 1– x Zn x O y S 1– y Quaternary Alloys Assessed with First-Principles Calculations journal, February 2017

Conductivity in transparent oxide semiconductors journal, August 2011

A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds journal, March 1998

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A simple approach to heterojunctions journal, January 1977

Hybrid functionals studies of structural and electronic properties of ZnxCd(1−x)S and (ZnxCd1−x)(SexS1−x) solid solution photocatalysts journal, December 2012

Empirical tight‐binding calculation of the branch‐point energy of the continuum of interface‐induced gap states journal, November 1996

Ionization potentials of (112) and (11 2 ¯ ) facet surfaces of CuInSe 2 and CuGaSe 2 journal, December 2012

Electronic and optical properties of Mg x Zn 1− x O and Cd x Zn 1− x O from ab initio calculations journal, August 2011

Intrinsic limitations to the doping of wide-gap semiconductors journal, January 2001

Intermixing and Formation of Cu-Rich Secondary Phases at Sputtered CdS/CuInGaSe 2 Heterojunctions journal, September 2016

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Crystal structure and properties of Cd x Zn 1−x O alloys across the full composition range journal, June 2013

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Stability, transparency, and conductivity of Mg x Zn 1−x O and Cd x Zn 1−x O: Designing optimum transparency conductive oxides journal, January 2014

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Framework to predict optimal buffer layer pairing for thin film solar cell absorbers: A case study for tin sulfide/zinc oxysulfide journal, September 2015

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors journal, January 2005

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Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd 1– x Zn x S Solid Solution journal, September 2011

Electronic band structure of ZnO-rich highly mismatched ZnO1−xTex alloys journal, March 2015

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ZnxCd1−xS thin films grown by ion-beam deposition journal, September 1994

Acoustic deformation potentials and heterostructure band offsets in semiconductors journal, April 1987

Band offsets of n-type electron-selective contacts on cuprous oxide (Cu2O) for photovoltaics journal, December 2014

The microscopic origin of the doping limits in semiconductors and wide-gap materials and recent developments in overcoming these limits: a review journal, August 2002

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journal, February 2017

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A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds
journal, March 1998

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journal, July 2013

Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy
journal, March 2015

Projector augmented-wave method
journal, December 1994

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

Cd doping at the CuInSe2/CdS heterojunction
journal, June 2003

Calculation of Schottky barrier heights from semiconductor band structures
journal, March 1986

Efficiency limitations for wide-band-gap chalcopyrite solar cells
journal, June 2005

Influence of the Ga-content on the bulk defect densities of Cu(In,Ga)Se2
journal, May 2001

Current underestimation of the optical gap and Burstein-Moss shift in CdO thin films: A consequence of extended misuse of α ² -versus-hν plots
journal, October 2011

Effect of chlorination on the TlBr band edges for improved room temperature radiation detectors: Effect of chlorination on the TlBr band edges for radiation detectors
journal, February 2015

Electronic properties of Cu(In,Ga)Se 2 heterojunction solar cells-recent achievements, current understanding, and future challenges
journal, August 1999

Understanding the optical properties of ZnO ₁₋ _x S _x and ZnO ₁₋ _x Se _x alloys
journal, January 2016

Valence band offsets at zinc-blende heterointerfaces with misfit dislocations: A first-principles study
journal, August 2013

Fabrication of Cd1−xZnxS films with controllable zinc doping using a vapor zinc chloride treatment
journal, December 2010

A simple approach to heterojunctions
journal, January 1977

Hybrid functionals studies of structural and electronic properties of ZnxCd(1−x)S and (ZnxCd1−x)(SexS1−x) solid solution photocatalysts
journal, December 2012

Empirical tight‐binding calculation of the branch‐point energy of the continuum of interface‐induced gap states
journal, November 1996

Ionization potentials of (112) and (11 $\bar{2}$ ) facet surfaces of CuInSe $_{2}$ and CuGaSe $_{2}$
journal, December 2012

Electronic and optical properties of Mg _x Zn _{1− x} O and Cd _x Zn _{1− x} O from ab initio calculations
journal, August 2011

Intrinsic limitations to the doping of wide-gap semiconductors
journal, January 2001

Intermixing and Formation of Cu-Rich Secondary Phases at Sputtered CdS/CuInGaSe ₂ Heterojunctions
journal, September 2016

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Strain effects and band parameters in MgO, ZnO, and CdO
journal, October 2012

A recombination analysis of Cu(In,Ga)Se₂ solar cells with low and high Ga compositions
journal, May 2014

Crystal structure and properties of Cd _x Zn _1−x O alloys across the full composition range
journal, June 2013

What limits the efficiency of chalcopyrite solar cells?
journal, June 2011

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journal, January 2014

Microstructural and Chemical Investigation of PVD-CdS/PVD-<inline-formula><tex-math> $\hbox{CuIn}_{\hbox{1-x}} {\hbox{Ga}}_{\hbox{x}} {\hbox{Se}}_{\hbox{2}}$</tex-math></inline-formula> Heterojunctions: A Transmission Electron Microscopy Study
journal, November 2014

Band gap properties of Zn1−xCdxO alloys grown by molecular-beam epitaxy
journal, October 2006

Characterization of Sulfur Bonding in CdS:O Buffer Layers for CdTe-based Thin-Film Solar Cells
journal, July 2015

Framework to predict optimal buffer layer pairing for thin film solar cell absorbers: A case study for tin sulfide/zinc oxysulfide
journal, September 2015

Properties of reactively sputtered oxygenated cadmium sulfide (CdS:O) and their impact on CdTe solar cell performance
journal, March 2015

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti
journal, March 2010

Band alignment of semiconductors from density-functional theory and many-body perturbation theory
journal, October 2014

Atomic and Electronic Structure of Quaternary Cd _x Zn _y S _δ O _γ Nanoparticles Grown on Mordenite
journal, October 2014

Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency
journal, November 2013

Modelling polycrystalline semiconductor solar cells
journal, February 2000

Compositional dependence of structural and electronic properties of Cu $_{2}$ ZnSn(S,Se) $_{4}$ alloys for thin film solar cells
journal, March 2011

Solar cell efficiency tables (version 44): Solar cell efficiency tables
journal, June 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

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journal, January 2005

Fermi level stabilization energy in cadmium oxide
journal, June 2010

Growth and characterization of ZnO1−xSx highly mismatched alloys over the entire composition
journal, December 2015

Band alignment of Cd(1−x)ZnxS produced by spray pyrolysis method
journal, February 2010

Structural properties and bandgap bowing of ZnO1−xSx thin films deposited by reactive sputtering
journal, November 2004

New world record efficiency for Cu(In,Ga)Se2 thin-film solar cells beyond 20%
journal, January 2011

Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory
journal, September 2011

Electrical properties of point defects in CdS and ZnS
journal, September 2013

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journal, October 1996

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journal, August 2010

Strong Valence-Band Offset Bowing of ${ZnO}_{1 - x} S_{x}$ Enhances $p$ -Type Nitrogen Doping of ZnO-like Alloys
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Intermixing at the absorber-buffer layer interface in thin-film solar cells: The electronic effects of point defects in Cu(In,Ga)(Se,S) ₂ and Cu ₂ ZnSn(Se,S) ₄ devices
journal, August 2014

Atomic layer deposition of Al-incorporated Zn(O,S) thin films with tunable electrical properties
journal, November 2014

Origin of Reduced Efficiency in Cu(In,Ga)Se$_2$ Solar Cells With High Ga Concentration: Alloy Solubility Versus Intrinsic Defects
journal, January 2014

Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations
journal, January 2009

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journal, December 2013

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Review of zincblende ZnO: Stability of metastable ZnO phases
journal, October 2007

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd _{1– x} Zn _x S Solid Solution
journal, September 2011

Electronic band structure of ZnO-rich highly mismatched ZnO1−xTex alloys
journal, March 2015

Band structure engineering of ZnO1−xSex alloys
journal, July 2010

Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4
journal, March 2012

Tuning the composition and optical band gap of pulsed laser deposited ZnO 1− x S x alloy films by controlling the substrate temperature
journal, December 2014

Cd-free buffer layer materials on Cu ₂ ZnSn(S _x Se _1−x ) ₄ : Band alignments with ZnO, ZnS, and In ₂ S ₃
journal, May 2012

Cu depletion at the CuInSe2 surface
journal, April 2003

First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4-based thin-film photovoltaics
journal, January 2016

Band offsets, Schottky barrier heights, and their effects on electronic devices
journal, September 2013

ZnxCd1−xS thin films grown by ion-beam deposition
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Acoustic deformation potentials and heterostructure band offsets in semiconductors
journal, April 1987

Band offsets of n-type electron-selective contacts on cuprous oxide (Cu2O) for photovoltaics
journal, December 2014

The microscopic origin of the doping limits in semiconductors and wide-gap materials and recent developments in overcoming these limits: a review
journal, August 2002

Semiconductors: Data Handbook
book, January 2004

Universal alignment of hydrogen levels in semiconductors, insulators and solutions
journal, June 2003

First Principles Calculations of Defect Formation in In-Free Photovoltaic Semiconductors Cu ₂ ZnSnS ₄ and Cu ₂ ZnSnSe ₄
journal, April 2011

Intrinsic point defects in CuInSe $_{2}$ and CuGaSe $_{2}$ as seen via screened-exchange hybrid density functional theory
journal, June 2013