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Title: Point defects, compositional fluctuations, and secondary phases in non-stoichiometric kesterites

Abstract

The efficiency of kesterite-based solar cells is limited by various non-ideal recombination paths, amongst other by a high density of defect states and by the presence of binary or ternary secondary phases within the absorber layer. Pronounced compositional variations and secondary phase segregations are indeed typical features of non-stoichiometric kesterite materials. Certainly kesterite-based thin film solar cells with an off-stoichiometric absorber layer composition, especially Cu-poor/Zn-rich, achieved the highest efficiencies, but deviations from the stoichiometric composition lead to the formation of intrinsic point defects (vacancies, anti-sites, and interstitials) in the kesterite-type material. In addition, a non-stoichiometric composition is usually associated with the formation of undesirable side-phase (secondary phases). Thus the correlation between off-stoichiometry and intrinsic point defects as well as the identification and quantification of secondary phases and compositional fluctuations in non-stoichiometric kesterite materials is of great importance for the understanding and rational design of solar cell devices. Here, this paper summarizes the latest achievements in the investigation of identification and quantification of intrinsic point defects, compositional fluctuations and secondary phases in non-stoichiometric kesterite-type materials.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4];  [5];  [6]; ORCiD logo [7];  [8]; ORCiD logo [8]; ORCiD logo [9]
  1. Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin (Germany); Freie Univ. Berlin (Germany)
  2. Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin (Germany)
  3. Catalonia Inst. for Energy Research (IREC), Saint Adria de Besos (Spain); Inst. of Applied Physics, Chisinau (Moldova)
  4. Catalonia Inst. for Energy Research (IREC), Saint Adria de Besos (Spain); National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
  5. Catalonia Inst. for Energy Research (IREC), Saint Adria de Besos (Spain); Univ. de Barcelona, Barcelona (Spain)
  6. Catalonia Inst. for Energy Research (IREC), Saint Adria de Besos (Spain)
  7. Leipzig Univ. (Germany)
  8. Ewha Womans Univ., Seoul (Korea)
  9. Univ. Autonóma de Madrid (Spain)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F); Spanish Ministry of Science; Innovation and Universities by WINCOST; European Regional Development Funds
OSTI Identifier:
1571901
Report Number(s):
[NREL/JA-5900-75240]
[Journal ID: ISSN 2515-7655]
Grant/Contract Number:  
[AC36-08GO28308; H2020-MSCA-RISE-2017-777968; ENE2016-80788-C5-1-R]
Resource Type:
Accepted Manuscript
Journal Name:
JPhys Energy
Additional Journal Information:
[ Journal Volume: 2; Journal Issue: 1]; Journal ID: ISSN 2515-7655
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; kesterites; solar cells; defect states; point defects; stoichiometry deviations; secondary phases; diffraction; Raman spectroscopy; Kelvin probe forcemicroscopy

Citation Formats

Schorr, Susan, Gurieva, Galina, Guc, Maxim, Dimitrievska, Mirjana, Pérez-Rodríguez, Alejandro, Izquierdo-Roca, Victor, Schnohr, Claudia S., Kim, Juran, Jo, William, and Merino, José Manuel. Point defects, compositional fluctuations, and secondary phases in non-stoichiometric kesterites. United States: N. p., 2019. Web. doi:10.1088/2515-7655/ab4a25.
Schorr, Susan, Gurieva, Galina, Guc, Maxim, Dimitrievska, Mirjana, Pérez-Rodríguez, Alejandro, Izquierdo-Roca, Victor, Schnohr, Claudia S., Kim, Juran, Jo, William, & Merino, José Manuel. Point defects, compositional fluctuations, and secondary phases in non-stoichiometric kesterites. United States. doi:10.1088/2515-7655/ab4a25.
Schorr, Susan, Gurieva, Galina, Guc, Maxim, Dimitrievska, Mirjana, Pérez-Rodríguez, Alejandro, Izquierdo-Roca, Victor, Schnohr, Claudia S., Kim, Juran, Jo, William, and Merino, José Manuel. Tue . "Point defects, compositional fluctuations, and secondary phases in non-stoichiometric kesterites". United States. doi:10.1088/2515-7655/ab4a25. https://www.osti.gov/servlets/purl/1571901.
@article{osti_1571901,
title = {Point defects, compositional fluctuations, and secondary phases in non-stoichiometric kesterites},
author = {Schorr, Susan and Gurieva, Galina and Guc, Maxim and Dimitrievska, Mirjana and Pérez-Rodríguez, Alejandro and Izquierdo-Roca, Victor and Schnohr, Claudia S. and Kim, Juran and Jo, William and Merino, José Manuel},
abstractNote = {The efficiency of kesterite-based solar cells is limited by various non-ideal recombination paths, amongst other by a high density of defect states and by the presence of binary or ternary secondary phases within the absorber layer. Pronounced compositional variations and secondary phase segregations are indeed typical features of non-stoichiometric kesterite materials. Certainly kesterite-based thin film solar cells with an off-stoichiometric absorber layer composition, especially Cu-poor/Zn-rich, achieved the highest efficiencies, but deviations from the stoichiometric composition lead to the formation of intrinsic point defects (vacancies, anti-sites, and interstitials) in the kesterite-type material. In addition, a non-stoichiometric composition is usually associated with the formation of undesirable side-phase (secondary phases). Thus the correlation between off-stoichiometry and intrinsic point defects as well as the identification and quantification of secondary phases and compositional fluctuations in non-stoichiometric kesterite materials is of great importance for the understanding and rational design of solar cell devices. Here, this paper summarizes the latest achievements in the investigation of identification and quantification of intrinsic point defects, compositional fluctuations and secondary phases in non-stoichiometric kesterite-type materials.},
doi = {10.1088/2515-7655/ab4a25},
journal = {JPhys Energy},
number = [1],
volume = [2],
place = {United States},
year = {2019},
month = {12}
}

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  • Advanced Energy Materials, Vol. 4, Issue 7, Article No. 1301465
  • DOI: 10.1002/aenm.201301465

Raman spectrum of Cu2CdSnSe4 stannite structure semiconductor compound
journal, December 2015


Band-gap engineering of Cu 2 ZnSn 1− x Ge x S 4 single crystals and influence of the surface properties
journal, October 2014


Improved performance of Ge-alloyed CZTGeSSe thin-film solar cells through control of elemental losses: Improved performance of CZTGeSSe solar cells
journal, December 2013

  • Hages, Charles J.; Levcenco, Sergej; Miskin, Caleb K.
  • Progress in Photovoltaics: Research and Applications, Vol. 23, Issue 3
  • DOI: 10.1002/pip.2442

Raman scattering assessment of point defects in kesterite semiconductors: UV resonant Raman characterization for advanced photovoltaics
conference, June 2017

  • Oliva, Florian; Izquierdo-Roca, Victor; Farre, Laia Arques
  • 2017 IEEE 44th Photovoltaic Specialists Conference (PVSC), 2017 IEEE 44th Photovoltaic Specialist Conference (PVSC)
  • DOI: 10.1109/PVSC.2017.8366131

Electronic and optical properties of Cu2ZnGeX4 (X = S, Se and Te) quaternary semiconductors
journal, December 2013


Defect characterisation in Cu 2 ZnSnSe 4 kesterites via resonance Raman spectroscopy and the impact on optoelectronic solar cell properties
journal, January 2019

  • Dimitrievska, Mirjana; Oliva, Florian; Guc, Maxim
  • Journal of Materials Chemistry A, Vol. 7, Issue 21
  • DOI: 10.1039/C9TA03625C

Structural characterisation of Cu 2.04 Zn 0.91 Sn 1.05 S 2.08 Se 1.92: Structural characterisation of Cu 2.04 Zn 0.91 Sn 1.05 S 2.08 Se 1.92
journal, April 2015

  • Gurieva, G.; Dimitrievska, M.; Zander, S.
  • physica status solidi (c), Vol. 12, Issue 6
  • DOI: 10.1002/pssc.201400307

Advanced Raman Spectroscopy of Methylammonium Lead Iodide: Development of a Non-destructive Characterisation Methodology
journal, October 2016

  • Pistor, Paul; Ruiz, Alejandro; Cabot, Andreu
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep35973

Cu-Zn disorder and band gap fluctuations in Cu 2 ZnSn(S,Se) 4 : Theoretical and experimental investigations : Cu-Zn disorder and band gap fluctuations in Cu
journal, September 2015

  • Scragg, Jonathan J. S.; Larsen, Jes K.; Kumar, Mukesh
  • physica status solidi (b), Vol. 253, Issue 2
  • DOI: 10.1002/pssb.201552530

Study of Cu2ZnSnSe4 monograin formation in molten KI starting from binary chalcogenides
journal, August 2011


Imaging and phase identification of Cu 2 ZnSnS 4 thin films using confocal Raman spectroscopy
journal, September 2011

  • Cheng, A. -J.; Manno, M.; Khare, A.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 29, Issue 5
  • DOI: 10.1116/1.3625249

A direct measurement of higher photovoltage at grain boundaries in CdS/ CZTSe solar cells using KPFM technique
journal, August 2018

  • Vishwakarma, Manoj; Varandani, Deepak; Andres, Christian
  • Solar Energy Materials and Solar Cells, Vol. 183
  • DOI: 10.1016/j.solmat.2018.01.040

Overall Distribution of Rubidium in Highly Efficient Cu(In,Ga)Se 2 Solar Cells
journal, November 2018

  • Schöppe, Philipp; Schönherr, Sven; Jackson, Philip
  • ACS Applied Materials & Interfaces, Vol. 10, Issue 47
  • DOI: 10.1021/acsami.8b16040

In-situ investigation of the structural phase transition in kesterite
journal, May 2009

  • Schorr, Susan; Gonzalez-Aviles, Gabriela
  • physica status solidi (a), Vol. 206, Issue 5
  • DOI: 10.1002/pssa.200881214

Depth distribution of secondary phases in kesterite Cu 2 ZnSnS 4 by angle-resolved X-ray absorption spectroscopy
journal, December 2017

  • Just, J.; Lützenkirchen-Hecht, D.; Müller, O.
  • APL Materials, Vol. 5, Issue 12
  • DOI: 10.1063/1.5000306

Polarized Raman spectroscopy of Cu-poor and Zn-rich single-crystal Cu 2 ZnSnSe 4
journal, October 2014

  • Nam, Dahyun; Kim, Jungcheol; Lee, Jae-Ung
  • Applied Physics Letters, Vol. 105, Issue 17
  • DOI: 10.1063/1.4900560

Nondestructive Raman Scattering Assessment of Solution-Processed ZnO-Doped Layers for Photovoltaic Applications
journal, February 2017


Fermi resonance in the phonon spectra of quaternary chalcogenides of the type Cu 2 ZnGeS 4
journal, January 2016


Local atomic structure and analysis of secondary phases in non-stoichiometric Cu2ZnSnS4 using X-ray absorption fine structure spectroscopy
journal, August 2017


Precursor Stack Ordering Effects in Cu 2 ZnSnSe 4 Thin Films Prepared by Rapid Thermal Processing
journal, July 2014

  • Fairbrother, Andrew; Fourdrinier, Lionel; Fontané, Xavier
  • The Journal of Physical Chemistry C, Vol. 118, Issue 31
  • DOI: 10.1021/jp503699r

Optical and electrical properties study of sol-gel derived Cu 2 ZnSnS 4 thin films for solar cells
journal, September 2014

  • Guo, B. L.; Chen, Y. H.; Liu, X. J.
  • AIP Advances, Vol. 4, Issue 9
  • DOI: 10.1063/1.4895520

How small amounts of Ge modify the formation pathways and crystallization of kesterites
journal, January 2018

  • Giraldo, S.; Saucedo, E.; Neuschitzer, M.
  • Energy & Environmental Science, Vol. 11, Issue 3
  • DOI: 10.1039/C7EE02318A

Optical phonons in the kesterite Cu 2 ZnGeS 4 semiconductor: polarized Raman spectroscopy and first-principle calculations
journal, January 2016

  • Guc, M.; Litvinchuk, A. P.; Levcenko, S.
  • RSC Advances, Vol. 6, Issue 16
  • DOI: 10.1039/C5RA26844C

Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments
journal, April 2012

  • Khare, Ankur; Himmetoglu, Burak; Johnson, Melissa
  • Journal of Applied Physics, Vol. 111, Issue 8
  • DOI: 10.1063/1.4704191

ZnS grain size effects on near-resonant Raman scattering: optical non-destructive grain size estimation
journal, January 2014

  • Fairbrother, Andrew; Izquierdo-Roca, Victor; Fontané, Xavier
  • CrystEngComm, Vol. 16, Issue 20
  • DOI: 10.1039/c3ce42578a

A mechanochemical route to single phase Cu2ZnSnS4 powder
journal, June 2016


Classification of Lattice Defects in the Kesterite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 Earth-Abundant Solar Cell Absorbers
journal, February 2013


Optically induced structural transformation in disordered kesterite Cu2ZnSnS4
journal, November 2013


Discrepancy between integral and local composition in off-stoichiometric Cu 2 ZnSnSe 4 kesterites: A pitfall for classification
journal, January 2017

  • Schöppe, Philipp; Gurieva, Galina; Giraldo, Sergio
  • Applied Physics Letters, Vol. 110, Issue 4
  • DOI: 10.1063/1.4974819

Structural, optical, electrical properties and energy band diagram of Cu2ZnSiS4 thin films
journal, January 2018

  • Vishwakarma, Manoj; Varandani, Deepak; Shivaprasad, S. M.
  • Solar Energy Materials and Solar Cells, Vol. 174
  • DOI: 10.1016/j.solmat.2017.08.018

Optoelectronic and spectroscopic characterization of vapour-transport grown Cu 2 ZnSnS 4 single crystals
journal, January 2017

  • Ng, Tat Ming; Weller, Mark T.; Kissling, Gabriela P.
  • Journal of Materials Chemistry A, Vol. 5, Issue 3
  • DOI: 10.1039/C6TA09817G

Raman mapping analysis for removal of surface secondary phases of CZTS films using chemical etching
journal, September 2016

  • Wei, Zhengfei; Newman, Michael J.; Tsoi, Wing C.
  • Applied Physics Letters, Vol. 109, Issue 12
  • DOI: 10.1063/1.4963134

Bandgap-Graded Cu 2 Zn(Sn 1– x Ge x )S 4 Thin-Film Solar Cells Derived from Metal Chalcogenide Complex Ligand Capped Nanocrystals
journal, June 2014

  • Kim, Inhyuk; Kim, Kyujin; Oh, Yunjung
  • Chemistry of Materials, Vol. 26, Issue 13
  • DOI: 10.1021/cm501568d

Development of a Selective Chemical Etch To Improve the Conversion Efficiency of Zn-Rich Cu 2 ZnSnS 4 Solar Cells
journal, April 2012

  • Fairbrother, Andrew; García-Hemme, Eric; Izquierdo-Roca, Victor
  • Journal of the American Chemical Society, Vol. 134, Issue 19
  • DOI: 10.1021/ja301373e

Structural Polymorphism in “Kesterite” Cu 2 ZnSnS 4 : Raman Spectroscopy and First-Principles Calculations Analysis
journal, March 2017


Photovoltaic Materials and Devices Based on the Alloyed Kesterite Absorber (AgxCu1-x)2 ZnSnSe4
journal, March 2016

  • Gershon, Talia; Lee, Yun Seog; Antunez, Priscilla
  • Advanced Energy Materials, Vol. 6, Issue 10, Article No. 1502468
  • DOI: 10.1002/aenm.201502468

Polarized Raman scattering analysis of Cu 2 ZnSnSe 4 and Cu 2 ZnGeSe 4 single crystals
journal, November 2013

  • Guc, M.; Levcenko, S.; Izquierdo-Roca, V.
  • Journal of Applied Physics, Vol. 114, Issue 19
  • DOI: 10.1063/1.4830028

Effects of S and Se contents on the physical and photovoltaic properties of Cu2ZnSn(S Se1−)4 nanoparticles
journal, December 2014