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Title: First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4-based thin-film photovoltaics

Authors:
 [1];  [1]; ORCiD logo [2];  [2]
  1. Lawrence Livermore National Laboratory, Livermore, California 94550, USA
  2. Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1234270
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Name: Journal of Applied Physics Journal Volume: 119 Journal Issue: 2; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Varley, J. B., Lordi, V., He, X., and Rockett, A. First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4-based thin-film photovoltaics. United States: N. p., 2016. Web. doi:10.1063/1.4939656.
Varley, J. B., Lordi, V., He, X., & Rockett, A. First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4-based thin-film photovoltaics. United States. doi:10.1063/1.4939656.
Varley, J. B., Lordi, V., He, X., and Rockett, A. Fri . "First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4-based thin-film photovoltaics". United States. doi:10.1063/1.4939656.
@article{osti_1234270,
title = {First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4-based thin-film photovoltaics},
author = {Varley, J. B. and Lordi, V. and He, X. and Rockett, A.},
abstractNote = {},
doi = {10.1063/1.4939656},
journal = {Journal of Applied Physics},
number = 2,
volume = 119,
place = {United States},
year = {2016},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4939656

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Cited by: 4 works
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Works referenced in this record:

Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy
journal, March 2015


Projector augmented-wave method
journal, December 1994


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Aluminum Migration and Intrinsic Defect Interaction in Single-Crystal Zinc Oxide
journal, February 2015


Effects of Na on the electrical and structural properties of CuInSe2
journal, May 1999

  • Wei, Su-Huai; Zhang, S. B.; Zunger, Alex
  • Journal of Applied Physics, Vol. 85, Issue 10
  • DOI: 10.1063/1.370534

Diffusion of Cd in CdS
journal, April 1964


Optically detected magnetic resonance of a self-activated emission at 1.94 eV in gallium-doped zinc sulphide
journal, August 1979


Observation of intermixing at the buried CdS/Cu(In, Ga)Se2 thin film solar cell heterojunction
journal, March 1999

  • Heske, C.; Eich, D.; Fink, R.
  • Applied Physics Letters, Vol. 74, Issue 10
  • DOI: 10.1063/1.123578

Study of microscopic mechanisms of electrical compensation of donors in CdS by fast diffusors (Cu, Ag, or Au)
journal, December 1999


The influence of Na on metastable defect kinetics in CIGS materials
journal, February 2009


EPR and ENDOR investigations of Sn impurities in CdS
journal, December 1988

  • Schultes, G.; Hausmann, A.; Schamberg, F. J.
  • Zeitschrift f�r Physik B Condensed Matter, Vol. 70, Issue 4
  • DOI: 10.1007/BF01312124

Spectroscopy of lattice defects in tetrahedral II-VI compounds
journal, August 1995


Chemical reactions at CdS heterojunctions with CuInSe 2
journal, March 2013

  • Aquino, Angel; Rockett, Angus
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 31, Issue 2
  • DOI: 10.1116/1.4775341

Optical Study of Copper Diffusion in Cadmium Sulfide Single Crystals
journal, May 1966

  • Szeto, Whalun; Somorjai, G. A.
  • The Journal of Chemical Physics, Vol. 44, Issue 9
  • DOI: 10.1063/1.1727254

Cross‐Section Ratios of Sensitizing Centers in Photoconductors
journal, September 1961

  • Bube, Richard H.
  • Journal of Applied Physics, Vol. 32, Issue 9
  • DOI: 10.1063/1.1728421

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Defect structure of Cl and Cu doped CdS heat treated in Cd and S2 vapor
journal, June 1983


A recombination analysis of Cu(In,Ga)Se2 solar cells with low and high Ga compositions
journal, May 2014

  • Li, Jian V.; Grover, Sachit; Contreras, Miguel A.
  • Solar Energy Materials and Solar Cells, Vol. 124, p. 143-149
  • DOI: 10.1016/j.solmat.2014.01.047

Diffusion mechanisms in II–VI materials
journal, January 1988


Solar cell efficiency tables (Version 45): Solar cell efficiency tables
journal, December 2014

  • Green, Martin A.; Emery, Keith; Hishikawa, Yoshihiro
  • Progress in Photovoltaics: Research and Applications, Vol. 23, Issue 1
  • DOI: 10.1002/pip.2573

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Measurement of the self-diffusion of cadmium into cadmium sulphide using radiotracer techniques
journal, January 1972


Diffusion in CdS of Cd and S vacancies and Cu, Cd, Cl, S and Te interstitials studied with first-principles computations
journal, May 2014


The effect of Na in polycrystalline and epitaxial single-crystal CuIn1−xGaxSe2
journal, June 2005


The Role of Cation Vacancy in Compensation of II-VI Compounds by Fast Diffusors - Example of Cu in CdS
journal, December 1997


Combinatorial study of NaF addition in CIGSe films for high efficiency solar cells: Combinatorial study of NaF addition in CIGSe films
journal, December 2013

  • Eid, Jessica; Liang, Haifan; Gereige, Issam
  • Progress in Photovoltaics: Research and Applications, Vol. 23, Issue 3
  • DOI: 10.1002/pip.2419

The self-diffusion of Cd in CdS
journal, September 1984


Diffusion and interaction of group I impurities with vacancies in CdS thin films
journal, July 1996


Beyond 11% Efficiency: Characteristics of State-of-the-Art Cu 2 ZnSn(S,Se) 4 Solar Cells
journal, August 2012

  • Todorov, Teodor K.; Tang, Jiang; Bag, Santanu
  • Advanced Energy Materials, Vol. 3, Issue 1
  • DOI: 10.1002/aenm.201200348

Effect of sodium incorporation into CuInSe 2 from first principles
journal, August 2013

  • Oikkonen, L. E.; Ganchenkova, M. G.; Seitsonen, A. P.
  • Journal of Applied Physics, Vol. 114, Issue 8
  • DOI: 10.1063/1.4819105

Experimental evidence of the self-compensation mechanism in CdS
journal, February 1999


Self-diffusion and the defect structure of cadmium sulfide
journal, August 1971


Diffusion and Solubility of Cu in CdS Single Crystals
journal, August 1969


Na incorporation into Cu(In,Ga)Se 2 thin-film solar cell absorbers deposited on polyimide: Impact on the chemical and electronic surface structure
journal, February 2012

  • Song, X.; Caballero, R.; Félix, R.
  • Journal of Applied Physics, Vol. 111, Issue 3
  • DOI: 10.1063/1.3679604

Studies on CdTe solar cell front contact properties using X-ray photoelectron spectroscopy
journal, October 2013


Native defect identification in II–VI materials
journal, April 1996


Formation of CdZnS thin films by Zn diffusion
journal, July 2006


Cu Migration and its Impact on the Metastable Behavior of CdTe Solar Cells
journal, January 2015


Electron Paramagnetic Resonance Studies of the ZnS‐ A and ‐ B Centers
journal, September 1962

  • Kasai, Paul H.; Otomo, Yoshiro
  • The Journal of Chemical Physics, Vol. 37, Issue 6
  • DOI: 10.1063/1.1733274

Solar cell efficiency tables (version 44): Solar cell efficiency tables
journal, June 2014

  • Green, Martin A.; Emery, Keith; Hishikawa, Yoshihiro
  • Progress in Photovoltaics: Research and Applications, Vol. 22, Issue 7
  • DOI: 10.1002/pip.2525

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Diffusion of Copper in Cadmium Sulfide Crystals
journal, July 1959

  • Clarke, Raymond L.
  • Journal of Applied Physics, Vol. 30, Issue 7
  • DOI: 10.1063/1.1776996

Direct evidence of Cd diffusion into Cu(In, Ga)Se2 thin films during chemical-bath deposition process of CdS films
journal, April 1999

  • Nakada, T.; Kunioka, A.
  • Applied Physics Letters, Vol. 74, Issue 17
  • DOI: 10.1063/1.123875

Electrical properties of point defects in CdS and ZnS
journal, September 2013

  • Varley, J. B.; Lordi, V.
  • Applied Physics Letters, Vol. 103, Issue 10
  • DOI: 10.1063/1.4819492

Copper migration in cdte heterojunction solar cells
journal, July 1996

  • Chou, H. C.; Rohatgi, A.; Jokerst, N. M.
  • Journal of Electronic Materials, Vol. 25, Issue 7
  • DOI: 10.1007/BF02659909

High-efficiency Cu(In,Ga)Se2 cells and modules
journal, December 2013


Buffer layers and transparent conducting oxides for chalcopyrite Cu(In,Ga)(S,Se)2 based thin film photovoltaics: present status and current developments
journal, August 2010

  • Naghavi, N.; Abou-Ras, D.; Allsop, N.
  • Progress in Photovoltaics: Research and Applications, Vol. 18, Issue 6, p. 411-433
  • DOI: 10.1002/pip.955

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Zinc diffusion in polycrystalline Cu(In,Ga)Se2 and single-crystal CuInSe2 layers
journal, August 2012

  • Bastek, J.; Stolwijk, N. A.; Wuerz, R.
  • Applied Physics Letters, Vol. 101, Issue 7
  • DOI: 10.1063/1.4745927

Characterisation of ZnSe and other II–VI semiconductors by radioactive dopants
journal, April 1993


Doping limits in II–VI compounds — Challenges, problems and solutions
journal, January 1998


An ultrasonic investigation of the diffusion of the noble metals in CdS
journal, March 1973


Potassium-induced surface modification of Cu(In,Ga)Se2 thin films for high-efficiency solar cells
journal, November 2013

  • Chirilă, Adrian; Reinhard, Patrick; Pianezzi, Fabian
  • Nature Materials, Vol. 12, Issue 12
  • DOI: 10.1038/nmat3789

Some Peculiarities of Impurity Diffusion in CdS Crystals
journal, January 2002


The role of impurities in refined ZnSe and other II–VI semiconductors
journal, September 1982


Hydrogen donors in SnO 2 studied by infrared spectroscopy and first-principles calculations
journal, November 2010


First-principles study of vacancy-assisted impurity diffusion in ZnO
journal, September 2014

  • Steiauf, Daniel; Lyons, John L.; Janotti, Anderson
  • APL Materials, Vol. 2, Issue 9
  • DOI: 10.1063/1.4894195

Effects of Sodium on Polycrystalline Cu(In,Ga)Se2 and Its Solar Cell Performance
journal, January 1998


Review of Progress Toward 20% Efficiency Flexible CIGS Solar Cells and Manufacturing Issues of Solar Modules
journal, January 2013


Compensating defects and electrical activation of donors in CdS
journal, December 1999


Band offsets of n-type electron-selective contacts on cuprous oxide (Cu2O) for photovoltaics
journal, December 2014

  • Brandt, Riley E.; Young, Matthew; Park, Helen Hejin
  • Applied Physics Letters, Vol. 105, Issue 26
  • DOI: 10.1063/1.4905180