Using resonant energy X-ray diffraction to extract chemical order parameters in ternary semiconductors
Abstract
II–IV–V2 materials, ternary analogs to III–V materials, are emerging for their potential applications in devices such as LEDs and solar cells. Controlling cation ordering in II–IV–V2 materials offers the potential to tune properties at nearly fixed compositions and lattice parameters. While tuning properties at a fixed lattice constant through ordering has the potential to be a powerful tool used in device fabrication, cation ordering also creates challenges with characterization and quantification of ordering. In this work, we investigate two different methods to quantify cation ordering in ZnGeP2 thin films: a stretching parameter calculated from lattice constants , and an order parameter determined from the cation site occupancies (S). We use high resolution X-ray diffraction (HRXRD) to determine and resonant energy X-ray diffraction (REXD) to extract S. REXD is critical to distinguish between elements with similar Z-number (e.g. Zn and Ge). We found that samples with a corresponding to the ordered chalcopyrite structure had only partially ordered S values. The optical absorption onset for these films occurred at lower energy than expected for fully ordered ZnGeP2, indicating that S is a more accurate descriptor of cation order than the stretching parameter. Since disorder is complex and can occur on many lengthmore »
- Authors:
-
[1];
[2];
[3];
[4];
[1];
[2];
[2];
[2];
[1];
[1]
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Colorado School of Mines, Golden, CO (United States)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1633721
- Alternate Identifier(s):
- OSTI ID: 1604243; OSTI ID: 1606128
- Report Number(s):
- NREL/JA-5K00-75485
Journal ID: ISSN 2050-7526; JMCCCX; TRN: US2201223
- Grant/Contract Number:
- AC02-76SF00515; 1646713; DGE-114747; 1729594; AC36-08GO28308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry C
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 13; Journal ID: ISSN 2050-7526
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; cation ordering; thin films; semiconductors
Citation Formats
Schnepf, Rekha R., Levy-Wendt, Ben L., Tellekamp, M. Brooks, Ortiz, Brenden R., Melamed, Celeste L., Schelhas, Laura T., Stone, Kevin H., Toney, Michael F., Toberer, Eric S., and Tamboli, Adele C. Using resonant energy X-ray diffraction to extract chemical order parameters in ternary semiconductors. United States: N. p., 2020.
Web. doi:10.1039/c9tc06699c.
Schnepf, Rekha R., Levy-Wendt, Ben L., Tellekamp, M. Brooks, Ortiz, Brenden R., Melamed, Celeste L., Schelhas, Laura T., Stone, Kevin H., Toney, Michael F., Toberer, Eric S., & Tamboli, Adele C. Using resonant energy X-ray diffraction to extract chemical order parameters in ternary semiconductors. United States. https://doi.org/10.1039/c9tc06699c
Schnepf, Rekha R., Levy-Wendt, Ben L., Tellekamp, M. Brooks, Ortiz, Brenden R., Melamed, Celeste L., Schelhas, Laura T., Stone, Kevin H., Toney, Michael F., Toberer, Eric S., and Tamboli, Adele C. Thu .
"Using resonant energy X-ray diffraction to extract chemical order parameters in ternary semiconductors". United States. https://doi.org/10.1039/c9tc06699c. https://www.osti.gov/servlets/purl/1633721.
@article{osti_1633721,
title = {Using resonant energy X-ray diffraction to extract chemical order parameters in ternary semiconductors},
author = {Schnepf, Rekha R. and Levy-Wendt, Ben L. and Tellekamp, M. Brooks and Ortiz, Brenden R. and Melamed, Celeste L. and Schelhas, Laura T. and Stone, Kevin H. and Toney, Michael F. and Toberer, Eric S. and Tamboli, Adele C.},
abstractNote = {II–IV–V2 materials, ternary analogs to III–V materials, are emerging for their potential applications in devices such as LEDs and solar cells. Controlling cation ordering in II–IV–V2 materials offers the potential to tune properties at nearly fixed compositions and lattice parameters. While tuning properties at a fixed lattice constant through ordering has the potential to be a powerful tool used in device fabrication, cation ordering also creates challenges with characterization and quantification of ordering. In this work, we investigate two different methods to quantify cation ordering in ZnGeP2 thin films: a stretching parameter calculated from lattice constants , and an order parameter determined from the cation site occupancies (S). We use high resolution X-ray diffraction (HRXRD) to determine and resonant energy X-ray diffraction (REXD) to extract S. REXD is critical to distinguish between elements with similar Z-number (e.g. Zn and Ge). We found that samples with a corresponding to the ordered chalcopyrite structure had only partially ordered S values. The optical absorption onset for these films occurred at lower energy than expected for fully ordered ZnGeP2, indicating that S is a more accurate descriptor of cation order than the stretching parameter. Since disorder is complex and can occur on many length scales, metrics for quantifying disorder should be chosen that most accurately reflect the physical properties of interest.},
doi = {10.1039/c9tc06699c},
journal = {Journal of Materials Chemistry C},
number = 13,
volume = 8,
place = {United States},
year = {Thu Mar 12 00:00:00 EDT 2020},
month = {Thu Mar 12 00:00:00 EDT 2020}
}
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Works referenced in this record:
Crystal structure determination of solar cell materials: Cu2ZnSnS4 thin films using X-ray anomalous dispersion
journal, May 2012
- Nozaki, Hiroshi; Fukano, Tatsuo; Ohta, Shingo
- Journal of Alloys and Compounds, Vol. 524
Disorder effects on the band structure of : Role of exchange defects
journal, November 2016
- Skachkov, Dmitry; Quayle, Paul C.; Kash, Kathleen
- Physical Review B, Vol. 94, Issue 20
Order–Disorder Phenomena and Their Effects on Bandgap in ZnSnP 2
journal, January 2017
- Nakatsuka, Shigeru; Nose, Yoshitaro
- The Journal of Physical Chemistry C, Vol. 121, Issue 2
as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study
journal, March 2009
- Paier, Joachim; Asahi, Ryoji; Nagoya, Akihiro
- Physical Review B, Vol. 79, Issue 11
Critical issues in the design of polycrystalline, thin-film tandem solar cells
journal, January 2003
- Coutts, Timothy J.; Ward, J. Scott; Young, David L.
- Progress in Photovoltaics: Research and Applications, Vol. 11, Issue 6
Kesterites-a challenging material for solar cells: Kesterites-a challenging material for solar cells
journal, February 2012
- Siebentritt, Susanne; Schorr, Susan
- Progress in Photovoltaics: Research and Applications, Vol. 20, Issue 5
Monte Carlo simulations of disorder in and the effects on the electronic structure
journal, August 2017
- Lany, Stephan; Fioretti, Angela N.; Zawadzki, Paweł P.
- Physical Review Materials, Vol. 1, Issue 3
Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder
journal, October 2013
- Ndione, Paul F.; Shi, Yezhou; Stevanovic, Vladan
- Advanced Functional Materials, Vol. 24, Issue 5
Quantifying point defects in Cu 2 ZnSn(S,Se) 4 thin films using resonant x-ray diffraction
journal, October 2016
- Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.
- Applied Physics Letters, Vol. 109, Issue 16
The crystal structure of kesterite type compounds: A neutron and X-ray diffraction study
journal, June 2011
- Schorr, Susan
- Solar Energy Materials and Solar Cells, Vol. 95, Issue 6
Structural distortions and polymorphic behaviour in ABC2 and AB2C4 tetrahedral compounds
journal, January 1987
- Garbato, L.; Ledda, F.; Rucci, A.
- Progress in Crystal Growth and Characterization, Vol. 15, Issue 1
Growth of amorphous and epitaxial ZnSiP 2 –Si alloys on Si
journal, January 2018
- Martinez, Aaron D.; Miller, Elisa M.; Norman, Andrew G.
- Journal of Materials Chemistry C, Vol. 6, Issue 11
Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule
journal, May 2015
- Quayle, Paul C.; Blanton, Eric W.; Punya, Atchara
- Physical Review B, Vol. 91, Issue 20
The preparation and properties of ZnSiAs2, ZnGeP2 and CdGeP2 semiconducting compounds
journal, November 1966
- Masumoto, K.; Isomura, S.; Goto, W.
- Journal of Physics and Chemistry of Solids, Vol. 27, Issue 11-12
Point defects in Cu 2 ZnSnSe 4 (CZTSe): Resonant X-ray diffraction study of the low-temperature order/disorder transition : Point defects in Cu
journal, July 2017
- Schelhas, L. T.; Stone, K. H.; Harvey, S. P.
- physica status solidi (b), Vol. 254, Issue 9
Structural dependence of birefringence in the chalcopyrite structure. Refinement of the structural parameters of ZnGeP 2 and ZnSiAs 2
journal, January 1973
- Lind, M. D.; Grant, R. W.
- The Journal of Chemical Physics, Vol. 58, Issue 1
A neutron diffraction study of the stannite-kesterite solid solution series [A neutron diffraction study of the stannite-kesterite solid solution series]
journal, February 2007
- Schorr, Susan; Hoebler, Hans-Joachim; Tovar, Michael
- European Journal of Mineralogy, Vol. 19, Issue 1
Characterization and control of ZnGeN2 cation lattice ordering
journal, March 2017
- Blanton, Eric W.; He, Keliang; Shan, Jie
- Journal of Crystal Growth, Vol. 461
Synthesis, structure, and optoelectronic properties of II–IV–V 2 materials
journal, January 2017
- Martinez, Aaron D.; Fioretti, Angela N.; Toberer, Eric S.
- Journal of Materials Chemistry A, Vol. 5, Issue 23
Preparation and Some Physical Properties of ZnGeP2
journal, January 1969
- Ray, B.; Payne, A. J.; Burrell, G. J.
- physica status solidi (b), Vol. 35, Issue 1
Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and compounds
journal, April 2009
- Chen, Shiyou; Gong, X. G.; Walsh, Aron
- Physical Review B, Vol. 79, Issue 16