Experimental and theoretical comparison of Sb, As, and P diffusion mechanisms and doping in CdTe
Abstract
Fundamental material doping challenges have limited CdTe electro-optical applications. In this work, the As atomistic diffusion mechanisms in CdTe are examined by spatially resolving dopant incorporation in both single-crystalline and polycrystalline CdTe over a range of experimental conditions. Density-functional theory calculations predict experimental activation energies and indicate As diffuses slowly through the Te sublattice and quickly along GBs similar to Sb. Because of its atomic size and associated defect chemistry, As does not have a fast interstitial diffusion component similar to P. Experiments to incorporate and activate P, As, and Sb in polycrystalline CdTe are conducted to examine if ex-situ Group V doping can overcome historic polycrystalline doping limits. The distinct P, As, and Sb diffusion characteristics create different strategies for increasing hole density. Because fast interstitial diffusion is prominent for P, less aggressive diffusion conditions followed by Cd overpressure to relocate the Group V element to the Te lattice site is effective. For larger atoms, slower diffusion through the Te sublattice requires more aggressive diffusion, however further activation is not always necessary. Based on the new physical understanding, we have obtained greater than 10^16 cm^-3 hole density in polycrystalline CdTe films by As and P diffusion.
- Authors:
-
[1];
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Beijing Computational Science Research Center, (China)
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Beijing Computational Science Research Center, (China)
- Publication Date:
- Research Org.:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office
- OSTI Identifier:
- 1417286
- Report Number(s):
- NREL/JA-5K00-68501
Journal ID: ISSN 0022-3727
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. D, Applied Physics
- Additional Journal Information:
- Journal Volume: 51; Journal Issue: 7; Journal ID: ISSN 0022-3727
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CdTe; diffusion; doping; DFT
Citation Formats
Colegrove, E., Yang, J-H, Harvey, S. P., Young, M. R., Burst, J. M., Duenow, J. N., Albin, D. S., Wei, S-H, and Metzger, W. K.. Experimental and theoretical comparison of Sb, As, and P diffusion mechanisms and doping in CdTe. United States: N. p., 2018.
Web. doi:10.1088/1361-6463/aaa67e.
Colegrove, E., Yang, J-H, Harvey, S. P., Young, M. R., Burst, J. M., Duenow, J. N., Albin, D. S., Wei, S-H, & Metzger, W. K.. Experimental and theoretical comparison of Sb, As, and P diffusion mechanisms and doping in CdTe. United States. https://doi.org/10.1088/1361-6463/aaa67e
Colegrove, E., Yang, J-H, Harvey, S. P., Young, M. R., Burst, J. M., Duenow, J. N., Albin, D. S., Wei, S-H, and Metzger, W. K.. Mon .
"Experimental and theoretical comparison of Sb, As, and P diffusion mechanisms and doping in CdTe". United States. https://doi.org/10.1088/1361-6463/aaa67e. https://www.osti.gov/servlets/purl/1417286.
@article{osti_1417286,
title = {Experimental and theoretical comparison of Sb, As, and P diffusion mechanisms and doping in CdTe},
author = {Colegrove, E. and Yang, J-H and Harvey, S. P. and Young, M. R. and Burst, J. M. and Duenow, J. N. and Albin, D. S. and Wei, S-H and Metzger, W. K.},
abstractNote = {Fundamental material doping challenges have limited CdTe electro-optical applications. In this work, the As atomistic diffusion mechanisms in CdTe are examined by spatially resolving dopant incorporation in both single-crystalline and polycrystalline CdTe over a range of experimental conditions. Density-functional theory calculations predict experimental activation energies and indicate As diffuses slowly through the Te sublattice and quickly along GBs similar to Sb. Because of its atomic size and associated defect chemistry, As does not have a fast interstitial diffusion component similar to P. Experiments to incorporate and activate P, As, and Sb in polycrystalline CdTe are conducted to examine if ex-situ Group V doping can overcome historic polycrystalline doping limits. The distinct P, As, and Sb diffusion characteristics create different strategies for increasing hole density. Because fast interstitial diffusion is prominent for P, less aggressive diffusion conditions followed by Cd overpressure to relocate the Group V element to the Te lattice site is effective. For larger atoms, slower diffusion through the Te sublattice requires more aggressive diffusion, however further activation is not always necessary. Based on the new physical understanding, we have obtained greater than 10^16 cm^-3 hole density in polycrystalline CdTe films by As and P diffusion.},
doi = {10.1088/1361-6463/aaa67e},
journal = {Journal of Physics. D, Applied Physics},
number = 7,
volume = 51,
place = {United States},
year = {2018},
month = {1}
}
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Figures / Tables:
Figure 1: Schematic sample structures for (a) sX and (b) pX diffusion studies in addition to (c) pX C–V test structures. Note that the graphite contacts were applied after any other processing.
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