Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications

Whittles, Thomas J.; Veal, Tim D.; Savory, Christopher N.; Welch, Adam W.; de Souza Lucas, Francisco Willian; Gibbon, James T.; Birkett, Max; Potter, Richard J.; Scanlon, David O.; Zakutayev, Andriy; Dhanak, Vinod R.

doi:10.1021/acsami.7b14208

Title: Core Levels, Band Alignments, and Valence-Band States in CuSbS₂ for Solar Cell Applications

Abstract

The earth-abundant material CuSbS₂ (CAS) has shown good optical properties as a photovoltaic solar absorber material, but has seen relatively poor solar cell performance. To investigate the reason for this anomaly, the core levels of the constituent elements, surface contaminants, ionization potential, and valence-band spectra are studied by X-ray photoemission spectroscopy. The ionization potential and electron affinity for this material (4.98 and 3.43 eV) are lower than those for other common absorbers, including CuInxGa_(1-x)Se₂ (CIGS). Experimentally corroborated density functional theory (DFT) calculations show that the valence band maximum is raised by the lone pair electrons from the antimony cations contributing additional states when compared with indium or gallium cations in CIGS. The resulting conduction band misalignment with CdS is a reason for the poor performance of cells incorporating a CAS/CdS heterojunction, supporting the idea that using a cell design analogous to CIGS is unhelpful. These findings underline the critical importance of considering the electronic structure when selecting cell architectures that optimize open-circuit voltages and cell efficiencies.

Authors:

^[1]; Veal, Tim D. ^[1]; Savory, Christopher N. ^[2]; Welch, Adam W. ^[3]; de Souza Lucas, Francisco Willian ^[3]; Gibbon, James T. ^[1]; Birkett, Max ^[1]; Potter, Richard J. ^[1];

^[4];

^[3]; Dhanak, Vinod R. ^[5]

Univ. of Liverpool (United Kingdom)
Univ. College London (United Kingdom)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. College London (United Kingdom); Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool L69 7ZF, U.K.

Publication Date:: Fri Nov 10 00:00:00 EST 2017

Research Org.:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

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

OSTI Identifier:: 1411518

Report Number(s):: NREL/JA-5K00-70595
Journal ID: ISSN 1944-8244; TRN: US1800233

Grant/Contract Number:: AC36-08GO28308

Resource Type:: Accepted Manuscript

Journal Name:: ACS Applied Materials and Interfaces

Additional Journal Information:: Journal Volume: 9; Journal Issue: 48; Journal ID: ISSN 1944-8244

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; band alignments; copper antimony sulfide; CuSbS2; density of states; DFT; thin-film solar cells; XPS

Citation Formats


                    Whittles, Thomas J., Veal, Tim D., Savory, Christopher N., Welch, Adam W., de Souza Lucas, Francisco Willian, Gibbon, James T., Birkett, Max, Potter, Richard J., Scanlon, David O., Zakutayev, Andriy, and Dhanak, Vinod R. Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications.  United States: N. p., 2017. 
Web.  doi:10.1021/acsami.7b14208.

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                    Whittles, Thomas J., Veal, Tim D., Savory, Christopher N., Welch, Adam W., de Souza Lucas, Francisco Willian, Gibbon, James T., Birkett, Max, Potter, Richard J., Scanlon, David O., Zakutayev, Andriy, & Dhanak, Vinod R. Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications.  United States.  https://doi.org/10.1021/acsami.7b14208

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                    Whittles, Thomas J., Veal, Tim D., Savory, Christopher N., Welch, Adam W., de Souza Lucas, Francisco Willian, Gibbon, James T., Birkett, Max, Potter, Richard J., Scanlon, David O., Zakutayev, Andriy, and Dhanak, Vinod R. Fri .  
"Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications".  United States.  https://doi.org/10.1021/acsami.7b14208.  https://www.osti.gov/servlets/purl/1411518.

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@article{osti_1411518,

  title        = {Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications},

  author       = {Whittles, Thomas J. and Veal, Tim D. and Savory, Christopher N. and Welch, Adam W. and de Souza Lucas, Francisco Willian and Gibbon, James T. and Birkett, Max and Potter, Richard J. and Scanlon, David O. and Zakutayev, Andriy and Dhanak, Vinod R.},

  abstractNote = {The earth-abundant material CuSbS2 (CAS) has shown good optical properties as a photovoltaic solar absorber material, but has seen relatively poor solar cell performance. To investigate the reason for this anomaly, the core levels of the constituent elements, surface contaminants, ionization potential, and valence-band spectra are studied by X-ray photoemission spectroscopy. The ionization potential and electron affinity for this material (4.98 and 3.43 eV) are lower than those for other common absorbers, including CuInxGa(1-x)Se2 (CIGS). Experimentally corroborated density functional theory (DFT) calculations show that the valence band maximum is raised by the lone pair electrons from the antimony cations contributing additional states when compared with indium or gallium cations in CIGS. The resulting conduction band misalignment with CdS is a reason for the poor performance of cells incorporating a CAS/CdS heterojunction, supporting the idea that using a cell design analogous to CIGS is unhelpful. These findings underline the critical importance of considering the electronic structure when selecting cell architectures that optimize open-circuit voltages and cell efficiencies.},

  doi          = {10.1021/acsami.7b14208},

  journal      = {ACS Applied Materials and Interfaces},

  number       = 48,

  volume       = 9,

  place        = {United States},

  year         = {Fri Nov 10 00:00:00 EST 2017},

  month        = {Fri Nov 10 00:00:00 EST 2017}

}

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DOI: 10.1007/s10008-019-04475-3

Designing interfaces in energy materials applications with first-principles calculations
journal, February 2019

Butler, Keith T.; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele
npj Computational Materials, Vol. 5, Issue 1
DOI: 10.1038/s41524-019-0160-9

Multimodal characterization of solution-processed Cu ₃ SbS ₄ absorbers for thin film solar cells
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Albuquerque, Gustavo H.; Kim, Ki-Joong; Lopez, Jonathon I.
Journal of Materials Chemistry A, Vol. 6, Issue 18
DOI: 10.1039/c8ta00001h

High open-circuit voltage CuSbS ₂ solar cells achieved through the formation of epitaxial growth of CdS/CuSbS ₂ hetero-interface by post-annealing treatment
journal, July 2018

Zhang, Yuanfang; Huang, Jialiang; Yan, Chang
Progress in Photovoltaics: Research and Applications, Vol. 27, Issue 1
DOI: 10.1002/pip.3061

Band gap temperature-dependence of close-space sublimation grown Sb ₂ Se ₃ by photo-reflectance
journal, August 2018

Birkett, Max; Linhart, Wojciech M.; Stoner, Jessica
APL Materials, Vol. 6, Issue 8
DOI: 10.1063/1.5027157

Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching
text, January 2018

Wallace, Suzanne K.; Butler, Keith T.; Hinuma, Yoyo
arXiv
DOI: 10.48550/arxiv.1810.13219

Electronic Characterisation of Earth-Abundant Sulphides for Solar Photovoltaics
text, January 2017

Whittles, Thomas J.
Unpublished
DOI: 10.13140/rg.2.2.35166.13128

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Title: Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications

Abstract

Citation Formats

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Tailoring the Composition and Properties of Sprayed CuSbS 2 Thin Films by Using Polymeric Additives journal, January 2012

Photovoltaic p-i-n Structure of Sb[sub 2]S[sub 3] and CuSbS[sub 2] Absorber Films Obtained via Chemical Bath Deposition journal, January 2005

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Title: Core Levels, Band Alignments, and Valence-Band States in CuSbS₂ for Solar Cell Applications

Configuration Energies of the d-Block Elements
journal, May 2000

Tailoring the Composition and Properties of Sprayed CuSbS ₂ Thin Films by Using Polymeric Additives
journal, January 2012

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journal, January 2005

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journal, March 2001

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journal, August 2014

X-ray photoelectron spectroscopy studies of reactions on chromium metal and chromium oxide surfaces
journal, February 2011

Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103
journal, January 1985

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journal, March 2014

Thin film solar cell based on CuSbS2 absorber fabricated from an electrochemically deposited metal stack
journal, January 2014

Configuration Energies of the Main Group Elements
journal, March 2000

First-principles study of electronic structure of CuSbS 2 and CuSbSe 2 photovoltaic semiconductors
journal, May 2015

Interpretation of sulphur 2p XPS spectra in sulfide minerals by means ofab initio calculations
journal, February 2000

Fabrication and characterization of cost-efficient CuSbS2 thin film solar cells using hybrid inks
journal, July 2016

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journal, February 2017

Effects of Thermochemical Treatment on CuSbS ₂ Photovoltaic Absorber Quality and Solar Cell Reproducibility
journal, August 2016

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journal, May 2016

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journal, January 2015

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

Synthesis of Copper–Antimony-Sulfide Nanocrystals for Solution-Processed Solar Cells
journal, August 2015

Inverse Design of High Absorption Thin-Film Photovoltaic Materials
journal, August 2012

Effect of substrate temperature on copper antimony sulphide thin films from thermal evaporation
journal, December 2015

Molybdenum work function determined by electron emission microscopy
journal, November 1971

Enhancing the efficiency of SnS solar cells via band-offset engineering with a zinc oxysulfide buffer layer
journal, February 2013

Formation of CuSbS2 and CuSbSe2 thin films via chalcogenisation of Sb–Cu metal precursors
journal, August 2011

X-ray photoelectron spectroscopy study of uranium and antimony mixed metal-oxide catalysts
journal, January 1983

Spray pyrolysed thin films of copper antimony sulfide as photovoltaic absorber: Spray pyrolysed thin films of copper antimony sulfide as photovoltaic absorber
journal, November 2015

Crystal structures of chalcostibite (CuSbS ₂ ) and emplectite (CuBiS ₂ ): Structural relationship of stereochemical activity between chalcostibite and emplectite
journal, January 2005

Inner-orbital binding-energy shifts of antimony and bismuth compounds
journal, April 1973

Physical characterization of thin-film solar cells
journal, March 2004

CuSbS2 thin films by heating Sb2S3/Cu layers for PV applications
journal, July 2014

Selective Nanocrystal Synthesis and Calculated Electronic Structure of All Four Phases of Copper–Antimony–Sulfide
journal, April 2014

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journal, September 2016

Evaluation of the Tauc method for optical absorption edge determination: ZnO thin films as a model system: Tauc method for optical absorption edge determination
journal, March 2015

Accelerated development of CuSbS ₂ thin film photovoltaic device prototypes : Accelerated development of CuSbS
journal, February 2016

Correlation of calculated and measured 2p spin-orbit splitting by electron spectroscopy using monochromatic x-radiation
journal, January 1974

CuSbS ₂ -Sensitized Inorganic-Organic Heterojunction Solar Cells Fabricated Using a Metal-Thiourea Complex Solution
journal, February 2015

Layered ternary sulfide CuSbS ₂ nanoplates for flexible solid-state supercapacitors
journal, January 2015

Comparative study of structural and electronic properties of Cu-based multinary semiconductors
journal, August 2011

Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals
journal, April 1998

Geometry, Electronic Structure, and Bonding in CuMCh ₂ (M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?
journal, March 2012

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride ${Cu}_{3} N$
journal, March 2017

CuSbS2 thin film formed through annealing chemically deposited Sb2S3–CuS thin films
journal, March 2001

Electronic and optical properties of single crystal SnS ₂ : an earth-abundant disulfide photocatalyst
journal, January 2016

A laser Raman microprobe study of some geologically important sulphide minerals
journal, January 1993

Electronic Structures of Antimony Oxides
journal, July 2013

p-Type CuSbS2 thin films by thermal diffusion of copper into Sb2S3
journal, August 2011

Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory
journal, January 2013

A novel one-step solvothermal route to nanocrystalline CuSbS2 and Ag3SbS3
journal, August 1999

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journal, April 2013

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journal, April 2015

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journal, January 2012

XPS and AES study of antimony oxides
journal, October 1980

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journal, May 2013

Auger and Coster-Kronig broadening effects in the 2p and 3p photoelectron spectra from the metals ²² Ti- ³⁰ Zn
journal, August 1981

CuSbSe ₂ as a Potential Photovoltaic Absorber Material: Studies from Theory to Experiment
journal, October 2015

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journal, January 2015

Oxidation of the InSb surface at room temperature
journal, December 1986

Structural, optical and charge generation properties of chalcostibite and tetrahedrite copper antimony sulfide thin films prepared from metal xanthates
journal, January 2015

Molecular Spectroscopy by Means of ESCA II. Sulfur compounds. Correlation of electron binding energy with structure
journal, May 1970

Experimental L and M Core Level Binding Energies for the Metals ²² Ti to ³⁰ Zn
journal, May 1981

Characterization of Cu3SbS4 microflowers produced by a cyclic microwave radiation
journal, January 2012

CuSbS ₂ as a Promising Earth-Abundant Photovoltaic Absorber Material: A Combined Theoretical and Experimental Study
journal, May 2014

Surface and interface XPS characterization of the oxide layer grown on antimony under UV laser irradiation
journal, July 1991

The influences of surfactant concentration on the quality of chalcostibite nanorods
journal, August 2003

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model
journal, January 2011

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journal, April 2016

Synthesis, characterization, and surface-enhanced Raman scattering of near infrared absorbing Cu3SbS3 nanocrystals
journal, January 2013

Characterization of sulfurized CuSbS2 thin films for PV applications
conference, June 2014

Copper antimony sulfide thin films for visible to near infrared photodetector applications
journal, January 2018

Simulation studies on photovoltaic response of ultrathin CuSb(S/Se) ₂ ternary compound semiconductors absorber‐based single junction solar cells
journal, April 2020

Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching
journal, February 2019

An experimental and theoretical study into NaSbS ₂ as an emerging solar absorber
journal, January 2019

Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations
journal, January 2019

Research Update: Emerging chalcostibite absorbers for thin-film solar cells
journal, August 2018

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journal, August 2018

Phase pure CuSbS2 thin films by heat treatment of electrodeposited Sb2S3/Cu layers
journal, January 2020

Designing interfaces in energy materials applications with first-principles calculations
journal, February 2019

Multimodal characterization of solution-processed Cu ₃ SbS ₄ absorbers for thin film solar cells
journal, January 2018