Experimental and theoretical comparison of Sb, As, and P diffusion mechanisms and doping in CdTe

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.

doi:10.1088/1361-6463/aaa67e

Title: Experimental and theoretical comparison of Sb, As, and P diffusion mechanisms and doping in CdTe

Journal Article · Mon Jan 29 00:00:00 EST 2018 · Journal of Physics. D, Applied Physics

DOI:https://doi.org/10.1088/1361-6463/aaa67e· OSTI ID:1417286

^[1]; Yang, J-H ^[2]; Harvey, S. P. ^[2]; Young, M. R. ^[2]; Burst, J. M. ^[2]; Duenow, J. N. ^[2]; Albin, D. S. ^[2]; Wei, S-H ^[3]; Metzger, W. K. ^[2]

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)

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.

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

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1417286

Report Number(s):: NREL/JA-5K00-68501

Journal Information:: Journal of Physics. D, Applied Physics, Vol. 51, Issue 7; ISSN 0022-3727

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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References (30)

3D Lifetime Tomography Reveals How CdCl ₂ Improves Recombination Throughout CdTe Solar Cells Barnard, Edward S.; Ursprung, Benedikt; Colegrove, Eric Advanced Materials, Vol. 29, Issue 3 https://doi.org/10.1002/adma.201603801	journal	November 2016
The analysis of grain boundary diffusion measurements Claire, A. D. Le British Journal of Applied Physics, Vol. 14, Issue 6 https://doi.org/10.1088/0508-3443/14/6/317	journal	June 1963
Enhanced p-type dopability of P and As in CdTe using non-equilibrium thermal processing Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang Journal of Applied Physics, Vol. 118, Issue 2 https://doi.org/10.1063/1.4926748	journal	July 2015
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Monocrystalline CdTe solar cells with open-circuit voltage over 1 V and efficiency of 17% Zhao, Yuan; Boccard, Mathieu; Liu, Shi Nature Energy, Vol. 1, Issue 6 https://doi.org/10.1038/nenergy.2016.67	journal	May 2016
Post-deposition processing options for high-efficiency sputtered CdS/CdTe solar cells Paudel, Naba R.; Young, Matthew; Roland, Paul J. Journal of Applied Physics, Vol. 115, Issue 6 https://doi.org/10.1063/1.4864415	journal	February 2014
In Situ Arsenic Doping of CdTe/Si by Molecular Beam Epitaxy Farrell, S.; Barnes, T.; Metzger, W. K. Journal of Electronic Materials, Vol. 44, Issue 9 https://doi.org/10.1007/s11664-015-3913-3	journal	July 2015
The roles of carrier concentration and interface, bulk, and grain-boundary recombination for 25% efficient CdTe solar cells Kanevce, A.; Reese, M. O.; Barnes, T. M. Journal of Applied Physics, Vol. 121, Issue 21 https://doi.org/10.1063/1.4984320	journal	June 2017
On Diffusion by the Dissociative Mechanism in the Case of a Finite Foreign-Atom Source Stolwijk, N. A. physica status solidi (b), Vol. 157, Issue 1 https://doi.org/10.1002/pssb.2221570109	journal	January 1990
Calculation of Diffusion Penetration Curves for Surface and Grain Boundary Diffusion Fisher, J. C. Journal of Applied Physics, Vol. 22, Issue 1 https://doi.org/10.1063/1.1699825	journal	January 1951
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Overcoming the doping bottleneck in semiconductors Wei, Su-Huai Computational Materials Science, Vol. 30, Issue 3-4 https://doi.org/10.1016/j.commatsci.2004.02.024	journal	August 2004
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/physrevb.7.1912	journal	March 1973
Solar cell efficiency tables (version 49): Solar cell efficiency tables (version 49) Green, Martin A.; Emery, Keith; Hishikawa, Yoshihiro Progress in Photovoltaics: Research and Applications, Vol. 25, Issue 1 https://doi.org/10.1002/pip.2855	journal	November 2016
Incorporation and Activation of Arsenic Dopant in Single-Crystal CdTe Grown on Si by Molecular Beam Epitaxy Park, J. H.; Farrell, S.; Kodama, R. Journal of Electronic Materials, Vol. 43, Issue 8 https://doi.org/10.1007/s11664-014-3173-7	journal	May 2014
CdTe solar cells with open-circuit voltage breaking the 1 V barrier Burst, J. M.; Duenow, J. N.; Albin, D. S. Nature Energy, Vol. 1, Issue 3 https://doi.org/10.1038/nenergy.2016.15	journal	February 2016
An improved method, based on Whipple’s exact solution, for obtaining accurate grain‐boundary diffusion coefficients from shallow solute concentration gradients Chung, Yong‐Chae; Wuensch, Bernhardt J. Journal of Applied Physics, Vol. 79, Issue 11 https://doi.org/10.1063/1.362544	journal	June 1996
Carrier density and lifetime for different dopants in single-crystal and polycrystalline CdTe Burst, James M.; Farrell, Stuart B.; Albin, David S. APL Materials, Vol. 4, Issue 11 https://doi.org/10.1063/1.4966209	journal	November 2016
Relationship of Open-Circuit Voltage to CdTe Hole Concentration and Lifetime Duenow, Joel N.; Burst, James M.; Albin, David S. IEEE Journal of Photovoltaics, Vol. 6, Issue 6 https://doi.org/10.1109/JPHOTOV.2016.2598260	journal	November 2016
Phosphorus Diffusion Mechanisms and Deep Incorporation in Polycrystalline and Single-Crystalline CdTe Colegrove, Eric; Harvey, Steven P.; Yang, Ji-Hui Physical Review Applied, Vol. 5, Issue 5 https://doi.org/10.1103/PhysRevApplied.5.054014	journal	May 2016
Antimony Diffusion in CdTe Colegrove, Eric; Harvey, Steven P.; Yang, Ji-Hui IEEE Journal of Photovoltaics, Vol. 7, Issue 3 https://doi.org/10.1109/JPHOTOV.2017.2655033	journal	May 2017
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
On the role of dislocations in bulk diffusion Hart, E. W. Acta Metallurgica, Vol. 5, Issue 10 https://doi.org/10.1016/0001-6160(57)90127-X	journal	October 1957
Mechanism of Diffusion of Copper in Germanium Frank, F. C.; Turnbull, D. Physical Review, Vol. 104, Issue 3 https://doi.org/10.1103/PhysRev.104.617	journal	November 1956
Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe Wei, Su-Huai; Zhang, S. B. Physical Review B, Vol. 66, Issue 15 https://doi.org/10.1103/PhysRevB.66.155211	journal	October 2002
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021

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Self-compensation in chlorine-doped CdTe Orellana, Walter; Menéndez-Proupin, Eduardo; Flores, Mauricio A. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-45625-x	journal	June 2019
Beyond thermodynamic defect models: A kinetic simulation of arsenic activation in CdTe Krasikov, D.; Sankin, I. Physical Review Materials, Vol. 2, Issue 10 https://doi.org/10.1103/physrevmaterials.2.103803	journal	October 2018
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Back-surface recombination, electron reflectors, and paths to 28% efficiency for thin-film photovoltaics: A CdTe case study Duenow, Joel N.; Metzger, Wyatt K. Journal of Applied Physics, Vol. 125, Issue 5 https://doi.org/10.1063/1.5063799	journal	February 2019
Overcoming Carrier Concentration Limits in Polycrystalline CdTe Thin Films with In Situ Doping McCandless, Brian E.; Buchanan, Wayne A.; Thompson, Christopher P. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-32746-y	journal	September 2018

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14 SOLAR ENERGY
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CdTe
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doping
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