Computational design of passivants for CdTe grain boundaries

Sen, Fatih G.; Mannodi-Kanakkithodi, Arun; Paulauskas, Tadas; Guo, Jinglong; Wang, Luhua; Rockett, Angus; Kim, Moon J.; Klie, Robert F.; Chan, Maria K.Y.

doi:10.1016/j.solmat.2021.111279

Title: Computational design of passivants for CdTe grain boundaries

Journal Article · Mon Sep 06 00:00:00 EDT 2021 · Solar Energy Materials and Solar Cells

DOI:https://doi.org/10.1016/j.solmat.2021.111279· OSTI ID:1831131

^[1]; Mannodi-Kanakkithodi, Arun ^[1]; Paulauskas, Tadas ^[2];

^[2]; Wang, Luhua ^[3];

^[4]; Kim, Moon J. ^[3]; Klie, Robert F. ^[2];

^[1]

Argonne National Lab. (ANL), Lemont, IL (United States). Center for Nanoscale Materials
Univ. of Illinois, Chicago, IL (United States)
Univ. of Texas at Dallas, Richardson, TX (United States)
Colorado School of Mines, Golden, CO (United States)

CdTe is the second most-widely deployed photovoltaic (PV) material due to its high efficiency and low manufacturing costs. Currently, polycrystalline CdTe (poly-CdTe) has a record efficiency of similar to 22%, which is still well below the theoretical limit (similar to 30%). Polycrystalline CdTe films that have incorporated Cl or Se show higher efficiency, possibly due to the segregation of these ions to the grain boundaries (GBs), where they may passivate the dangling bonds. However, the efficiency enhancement mechanisms of passivants in CdTe GBs, and the feasibility of employing alternative passivants, have not been well explored. Here, we present a systematic computational study of CdTe GBs with potential passivants, namely S, P, As, Se, and Sb on Te sites, and Na, Mg, Al, Sc, Cu, and Zn on Cd sites. Density functional theory (DFT) calculations were performed on GB dislocation core structures derived from scanning transmission electron microscopy (STEM) images of a model GB (bicrystal). We computed the segregation thermodynamics, electronic density of states, and charge variations near doped CdTe GBs. We find that segregation of impurities to GBs is thermodynamically favorable. For a Te-terminated core, Se, S, and P on Te sites effectively reduce midgap states. For both Cd-and Te-terminated dislocation cores, Sc and Al reduce midgap states when substituted for Cd atoms. Overall, the greatest improvement was achieved with co-doping, i.e. simultaneously substituting Te with Se and substituting Cd with Cu or Al. The elimination of midgap states is predicted to increase the photovoltaic efficiency of CdTe by reducing the recombination at grain boundaries.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357; EE005956; AC02-05CH11231; DOE 6DEEE00595

OSTI ID:: 1831131

Alternate ID(s):: OSTI ID: 1862564

Journal Information:: Solar Energy Materials and Solar Cells, Vol. 232; ISSN 0927-0248

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (69)

From atomic structure to photovoltaic properties in CdTe solar cells Li, Chen; Poplawsky, Jonathan; Wu, Yelong Ultramicroscopy, Vol. 134 https://doi.org/10.1016/j.ultramic.2013.06.010	journal	November 2013
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Enhanced performance of Se-alloyed CdTe solar cells: The role of Se-segregation on the grain boundaries Wang, Rong; Lan, Mu; Wei, Su-Huai Journal of Applied Physics, Vol. 129, Issue 2 https://doi.org/10.1063/5.0036701	journal	January 2021
Tailoring Impurity Distribution in Polycrystalline CdTe Solar Cells for Enhanced Minority Carrier Lifetime Kranz, Lukas; Gretener, Christina; Perrenoud, Julian Advanced Energy Materials, Vol. 4, Issue 7 https://doi.org/10.1002/aenm.201301400	journal	November 2013
The Defect Structure of Phosphorus-Doped CdTe Selim, F. A. Journal of The Electrochemical Society, Vol. 124, Issue 3 https://doi.org/10.1149/1.2133312	journal	January 1977
Statistics of the Recombinations of Holes and Electrons Shockley, W.; Read, W. T. Physical Review, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRev.87.835	journal	September 1952
Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study Park, Ji-Sang; Kang, Joongoo; Yang, Ji-Hui New Journal of Physics, Vol. 17, Issue 1 https://doi.org/10.1088/1367-2630/17/1/013027	journal	January 2015
Phosphorus implanted cadmium telluride solar cells Kraft, C.; Brömel, A.; Schönherr, S. Thin Solid Films, Vol. 519, Issue 21 https://doi.org/10.1016/j.tsf.2011.01.389	journal	August 2011
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
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Stability of CdTe/CdS thin-film solar cells Dobson, Kevin D.; Visoly-Fisher, Iris; Hodes, Gary Solar Energy Materials and Solar Cells, Vol. 62, Issue 3 https://doi.org/10.1016/S0927-0248(00)00014-3	journal	May 2000
Donors and acceptors in tellurium compounds; The problem of doping and self-compensation Pautrat, J. L.; Francou, J. M.; Magnea, N. Journal of Crystal Growth, Vol. 72, Issue 1-2 https://doi.org/10.1016/0022-0248(85)90143-5	journal	July 1985
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface Sun, Ce; Paulauskas, Tadas; Sen, Fatih G. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep27009	journal	June 2016
Dependence of the Minority-Carrier Lifetime on the Stoichiometry of CdTe Using Time-Resolved Photoluminescence and First-Principles Calculations Ma, Jie; Kuciauskas, Darius; Albin, David Physical Review Letters, Vol. 111, Issue 6, Article No. 067402 https://doi.org/10.1103/PhysRevLett.111.067402	journal	August 2013
Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries Zhang, Lixin; Da Silva, Juarez L. F.; Li, Jingbo Physical Review Letters, Vol. 101, Issue 15 https://doi.org/10.1103/PhysRevLett.101.155501	journal	October 2008
Do grain boundaries assist S diffusion in polycrystalline CdS/CdTe heterojunctions? Yan, Y.; Albin, D.; Al-Jassim, M. M. Applied Physics Letters, Vol. 78, Issue 2 https://doi.org/10.1063/1.1338969	journal	January 2001
AtomEye: an efficient atomistic configuration viewer Li, Ju Modelling and Simulation in Materials Science and Engineering, Vol. 11, Issue 2 https://doi.org/10.1088/0965-0393/11/2/305	journal	January 2003
Effect of selenium and chlorine co-passivation in polycrystalline CdSeTe devices Guo, Jinglong; Mannodi-Kanakkithodi, Arun; Sen, Fatih G. Applied Physics Letters, Vol. 115, Issue 15 https://doi.org/10.1063/1.5123169	journal	October 2019
In-depth analysis of chloride treatments for thin-film CdTe solar cells Major, J. D.; Al Turkestani, M.; Bowen, L. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13231	journal	October 2016
Direct evidence of enhanced chlorine segregation at grain boundaries in polycrystalline CdTe thin films via three-dimensional TOF-SIMS imaging: Chlorine segregation at grain boundaries in CdTe thin films Harvey, Steven P.; Teeter, Glenn; Moutinho, Helio Progress in Photovoltaics: Research and Applications, Vol. 23, Issue 7 https://doi.org/10.1002/pip.2498	journal	April 2014
Diffusion in CdS of Cd and S vacancies and Cu, Cd, Cl, S and Te interstitials studied with first-principles computations Roehl, J. L.; Liu, Z. T. Y.; Khare, S. V. Materials Research Express, Vol. 1, Issue 2 https://doi.org/10.1088/2053-1591/1/2/025904	journal	May 2014
Study of thin film poly-crystalline CdTe solar cells presenting high acceptor concentrations achieved by in-situ arsenic doping Kartopu, G.; Oklobia, O.; Turkay, D. Solar Energy Materials and Solar Cells, Vol. 194 https://doi.org/10.1016/j.solmat.2019.02.025	journal	June 2019
Doping of polycrystalline CdTe for high-efficiency solar cells on flexible metal foil Kranz, Lukas; Gretener, Christina; Perrenoud, Julian Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3306	journal	August 2013
Long Lifetime Hole Traps at Grain Boundaries in CdTe Thin-Film Photovoltaics Mendis, B. G.; Gachet, D.; Major, J. D. Physical Review Letters, Vol. 115, Issue 21 https://doi.org/10.1103/PhysRevLett.115.218701	journal	November 2015
Overview no. 61 On geometric criteria for low interfacial energy Sutton, A. P.; Balluffi, R. W. Acta Metallurgica, Vol. 35, Issue 9 https://doi.org/10.1016/0001-6160(87)90067-8	journal	September 1987
Ohmic contacts and doping of CdTe Fahrenbruch, Alan L. Solar Cells, Vol. 21, Issue 1-4 https://doi.org/10.1016/0379-6787(87)90138-4	journal	June 1987
Factors Affecting the Stability of CdTe/CdS Solar Cells Deduced from Stress Tests at Elevated Temperature Visoly-Fisher, I.; Dobson, K. D.; Nair, J. Advanced Functional Materials, Vol. 13, Issue 4 https://doi.org/10.1002/adfm.200304259	journal	April 2003
Nanoscale doping profiles within CdTe grain boundaries and at the CdS/CdTe interface revealed by atom probe tomography and STEM EBIC Poplawsky, Jonathan D.; Li, Chen; Paudel, Naba R. Solar Energy Materials and Solar Cells, Vol. 150 https://doi.org/10.1016/j.solmat.2016.02.004	journal	June 2016
Physics and chemistry of CdTe/CdS thin film heterojunction photovoltaic devices: fundamental and critical aspects Kumar, S. Girish; Rao, K. S. R. Koteswara Energy Environ. Sci., Vol. 7, Issue 1 https://doi.org/10.1039/C3EE41981A	journal	January 2014
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
Probing carrier lifetimes in photovoltaic materials using subsurface two-photon microscopy Barnard, Edward S.; Hoke, Eric T.; Connor, Stephen T. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02098	journal	June 2013
Atomic-resolution characterization of the effects of CdCl ₂ treatment on poly-crystalline CdTe thin films Paulauskas, T.; Buurma, C.; Colegrove, E. Applied Physics Letters, Vol. 105, Issue 7 https://doi.org/10.1063/1.4893727	journal	August 2014
A comparative study of microstructural stability and sulphur diffusion in CdS/CdTe photovoltaic devices Taylor, A. A.; Major, J. D.; Kartopu, G. Solar Energy Materials and Solar Cells, Vol. 141 https://doi.org/10.1016/j.solmat.2015.06.010	journal	October 2015
Identification of critical stacking faults in thin-film CdTe solar cells Yoo, Su-Hyun; Butler, Keith T.; Soon, Aloysius Applied Physics Letters, Vol. 105, Issue 6 https://doi.org/10.1063/1.4892844	journal	August 2014
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
How Polycrystalline Devices Can Outperform Single-Crystal Ones: Thin Film CdTe/CdS Solar Cells Visoly-Fisher, I.; Cohen, S. R.; Ruzin, A. Advanced Materials, Vol. 16, Issue 11 https://doi.org/10.1002/adma.200306624	journal	June 2004
Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries Liu, Cheng-yan; Zhang, Yue-yu; Hou, Yu-sheng Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.205426	journal	May 2016
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
CdTe solar cells with efficiencies over 15% Ferekides, C.; Britt, J. Solar Energy Materials and Solar Cells, Vol. 35 https://doi.org/10.1016/0927-0248(94)90148-1	journal	September 1994
Grain-Boundary-Enhanced Carrier Collection in CdTe Solar Cells Li, Chen; Wu, Yelong; Poplawsky, Jonathan Physical Review Letters, Vol. 112, Issue 15 https://doi.org/10.1103/PhysRevLett.112.156103	journal	April 2014
Grain boundaries in CdTe thin film solar cells: a review Major, Jonathan D. Semiconductor Science and Technology, Vol. 31, Issue 9 https://doi.org/10.1088/0268-1242/31/9/093001	journal	July 2016
Atoms in molecules Bader, R. F. W. Accounts of Chemical Research, Vol. 18, Issue 1 https://doi.org/10.1021/ar00109a003	journal	January 1985
Structural and compositional dependence of the CdTexSe1−x alloy layer photoactivity in CdTe-based solar cells Poplawsky, Jonathan D.; Guo, Wei; Paudel, Naba Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12537	journal	July 2016
Diffusion of Te vacancy and interstitials of Te, Cl, O, S, P and Sb in CdTe: A density functional theory study Roehl, J. L.; Khare, S. V. Solar Energy Materials and Solar Cells, Vol. 128 https://doi.org/10.1016/j.solmat.2014.05.045	journal	September 2014
Effect of sodium on recrystallization and photovoltaic properties of CdTe solar cells Kranz, L.; Perrenoud, J.; Pianezzi, F. Solar Energy Materials and Solar Cells, Vol. 105 https://doi.org/10.1016/j.solmat.2012.06.019	journal	October 2012
Copper migration in cdte heterojunction solar cells Chou, H. C.; Rohatgi, A.; Jokerst, N. M. Journal of Electronic Materials, Vol. 25, Issue 7 https://doi.org/10.1007/BF02659909	journal	July 1996
First-principles study of roles of Cu and Cl in polycrystalline CdTe Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang Journal of Applied Physics, Vol. 119, Issue 4 https://doi.org/10.1063/1.4940722	journal	January 2016
Diffusion of Cd vacancy and interstitials of Cd, Cu, Ag, Au and Mo in CdTe: A first principles investigation Roehl, J. L.; Khare, S. V. Solar Energy, Vol. 101 https://doi.org/10.1016/j.solener.2013.12.017	journal	March 2014
A comprehensive picture of Cu doping in CdTe solar cells Perrenoud, J.; Kranz, L.; Gretener, C. Journal of Applied Physics, Vol. 114, Issue 17 https://doi.org/10.1063/1.4828484	journal	November 2013
High-efficiency polycrystalline CdTe thin-film solar cells Wu, Xuanzhi Solar Energy, Vol. 77, Issue 6 https://doi.org/10.1016/j.solener.2004.06.006	journal	December 2004
Monte Carlo study of the liquid CdTe surface Wang, Z. Q.; Stroud, D.; Markworth, A. J. Physical Review B, Vol. 40, Issue 5 https://doi.org/10.1103/PhysRevB.40.3129	journal	August 1989
Sulphur diffusion in CdTe and the phase diagram of the CdS–CdTe pseudo-binary alloy Lane, D. W.; Conibeer, G. J.; Wood, D. A. Journal of Crystal Growth, Vol. 197, Issue 3 https://doi.org/10.1016/S0022-0248(98)00813-6	journal	February 1999
S–Te Interdiffusion within Grains and Grain Boundaries in CdTe Solar Cells Li, C.; Poplawsky, J.; Paudel, N. IEEE Journal of Photovoltaics, Vol. 4, Issue 6 https://doi.org/10.1109/JPHOTOV.2014.2351622	journal	November 2014
Photoluminescence of Cu-doped CdTe and related stability issues in CdS/CdTe solar cells Grecu, D.; Compaan, A. D.; Young, D. Journal of Applied Physics, Vol. 88, Issue 5 https://doi.org/10.1063/1.1287414	journal	September 2000
Co-sublimation of CdSexTe1−x layers for CdTe solar cells Swanson, Drew E.; Sites, James R.; Sampath, Walajabad S. Solar Energy Materials and Solar Cells, Vol. 159 https://doi.org/10.1016/j.solmat.2016.09.025	journal	January 2017
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Cu Doping of CdTe Layers in Polycrystalline CdTe Thin-Film Solar Cells for Top Cells of Multijunction Solar Cells Okamoto, Tamotsu; Hayashi, Ryoji; Hara, Shigeki Japanese Journal of Applied Physics, Vol. 52, Issue 10R https://doi.org/10.7567/JJAP.52.102301	journal	October 2013
Long carrier lifetimes in large-grain polycrystalline CdTe without CdCl2 Jensen, S. A.; Burst, J. M.; Duenow, J. N. Applied Physics Letters, Vol. 108, Issue 26 https://doi.org/10.1063/1.4954904	journal	June 2016
Carrier Separation at Dislocation Pairs in CdTe Li, Chen; Wu, Yelong; Pennycook, Timothy J. Physical Review Letters, Vol. 111, Issue 9 https://doi.org/10.1103/PhysRevLett.111.096403	journal	August 2013
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
Cathodoluminescence of Cu diffusion in CdTe thin films for CdTe/CdS solar cells Romero, Manuel J.; Albin, David S.; Al-Jassim, Mowafak M. Applied Physics Letters, Vol. 81, Issue 16 https://doi.org/10.1063/1.1515119	journal	October 2002
Direct Observation of CdCl ₂ Treatment Induced Grain Boundary Carrier Depletion in CdTe Solar Cells Using Scanning Probe Microwave Reflectivity Based Capacitance Measurements Tuteja, Mohit; Koirala, Prakash; Palekis, Vasilios The Journal of Physical Chemistry C, Vol. 120, Issue 13 https://doi.org/10.1021/acs.jpcc.6b00874	journal	March 2016
Analytical bond-order potential for the cadmium telluride binary system Ward, D. K.; Zhou, X. W.; Wong, B. M. Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115206	journal	March 2012
Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides Mannodi-Kanakkithodi, Arun; Toriyama, Michael Y.; Sen, Fatih G. npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0296-7	journal	April 2020
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
3-Dimensional microstructural characterization of CdTe absorber layers from CdTe/CdS thin film solar cells Stechmann, Guillaume; Zaefferer, Stefan; Konijnenberg, Peter Solar Energy Materials and Solar Cells, Vol. 151 https://doi.org/10.1016/j.solmat.2016.02.023	journal	July 2016
Electron-Hole Recombination in Germanium Hall, R. N. Physical Review, Vol. 87, Issue 2 https://doi.org/10.1103/PhysRev.87.387	journal	July 1952
First-principles study of atomic and electronic structures of $60^{\circ}$ perfect and $30^{\circ} / 90^{\circ}$ partial glide dislocations in CdTe Kweon, Kyoung E.; Åberg, Daniel; Lordi, Vincenzo Physical Review B, Vol. 93, Issue 17 https://doi.org/10.1103/PhysRevB.93.174109	journal	May 2016

Similar Records

Collaborative atomic-scale design, analysis, and nanofabrication for record breaking, single-crystal Zn(x)Cd(1-x)Te solar cell arrays

Technical Report · Fri Jun 29 00:00:00 EDT 2018 · OSTI ID:1831131

Zubia, David; Zhou, Xiaowang

Investigating Local Carrier Dynamics in PERC Patterned CdTe Solar Cells

Technical Report · Sun Oct 23 00:00:00 EDT 2022 · OSTI ID:1831131

Yoon, Heayoung

Understanding the Effect of Na in Improving the Performance of CuInSe₂ Based Photovoltaics

Technical Report · Tue Nov 17 00:00:00 EST 2015 · OSTI ID:1831131

Dobson, Kevin D.

Related Subjects

14 SOLAR ENERGY

Title: Computational design of passivants for CdTe grain boundaries

Citation Formats

References (69)

Similar Records

Related Subjects