Theoretical study on the diffusion mechanism of Cd in the Cu-poor phase of CuInSe2 solar cell material

Journal of Physical Chemistry C

Volumn 117, Issue 49, 2013, Pages 25933-25938

  Kiss, Janos ^a,b   Gruhn, Thomas ^a,c   Roma, Guido ^a,d   Felser, Claudia ^a,b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^c UNIVERSITY OF BAYREUTH   (Germany)

^d SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSION MECHANISMS; METADYNAMICS SIMULATIONS; NUDGED ELASTIC BAND; ORDERED VACANCY COMPOUND; POSITIVELY CHARGED; RATE-LIMITING STEPS; SOLAR CELL DEVICES; SOLAR CELL MATERIALS;

DIFFUSION; MOLECULAR DYNAMICS; SOLAR CELLS; VACANCIES;

CALCULATIONS;

EID: 84890460555     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4087877     Document Type: Article

References (39)

1. Green, M. A.; Emery, K.; Hishikawa, Y.; Warta, W. Solar Cell Efficiency Tables (version 33) Prog. Photovoltaics 2009, 17, 85-94
2. Kaneshiro, J.; Gaillard, N.; Rocheleau, R.; Miller, E. Advances in Copper-chalcopyrite Thin Films for Solar Energy Conversion Sol. Energy Mater. Sol. Cells 2009, 94, 12-16
3. Nakada, T. Nano-structural Investigations on Cd-doping Into Cu(In,Ga)Se2 Thin Films by Chemical Bath Deposition Process Thin Solid Films 2000, 361-362, 346-352
4. 2 Layers Appl. Phys. Lett. 2011, 99, 234101-1-3
5. 2 Solar Cell With 81.2% Fill Factor Prog. Photovoltaics 2008, 16, 235-239
6. 2 Solar Cells- Recent Achievements, Current Understanding, and Future Challenges Appl. Phys. A: Mater. Sci. Process. 1999, 69, 131-147
7. Hetzer, M. J.; Strzhemechny, Y. M.; Gao, M.; Contreras, M. A.; Zunger, A.; Brillson, L. J. Direct Observation of Copper Depletion and Potential Changes at Copper Indium Gallium Diselenide Grain Boundaries Appl. Phys. Lett. 2005, 86, 162105-1-3
8. 2 Films: An Investigation by Hard X-ray Photoelectron Spectroscopy Acta Mater. 2009, 57, 3645-3651
9. 2 Thin Solid Films 2003, 431, 301-306
10. 2 Surface Appl. Phys. Lett. 2003, 82, 2829-2831
11. 2 Defect Compound Interface: Electronic Structure and Band Alignment Appl. Phys. Lett. 2012, 101, 062108-1-4
12. Kiss, J.; Gruhn, T.; Roma, G.; Felser, C. Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8 J. Phys. Chem. C 2013, 117, 10892-10900
13. Liao, D.; Rockett, A. Cd Doping at the CuInSe2/CdS Heterojunction J. Appl. Phys. 2003, 93, 9380-9382
14. 2 Layers for Thin-film Solar Cells Appl. Phys. Lett. 2010, 96, 244101-1-3
15. Obeidi, S.; Würz, R.; Frankenfeld, M.; Eicke, A.; Stolwijk, N. A. Diffusion of Iron Into Solar-grade CIGS Layers From Natural and Radioactive Front-side Sources Thin Solid Films 2009, 517, 2205-2208
16. 2 Layers Appl. Phys. Lett. 2012, 101, 074105-1-3
17. 2-solar Cells by Near-surface Ion Implantation Sol. Energy Mater. Sol. Cells 2013, 116, 43-48
18. 2 From First Principles J. Appl. Phys. 2013, 114, 083503-1-5
19. Peng, H.; Xie, C.; Schoen, D. T.; McIlwrath, K.; Zhang, X. F.; Cui, Y. Ordered Vacancy Compounds and Nanotube Formation in CuInSe2-CdS Core-Shell Nanowires Nano Lett. 2007, 7, 3734-3738
20. Laio, A.; Parrinello, M. Escaping Free-energy Minima Proc. Natl. Acad. Sci. 2002, 99, 12562-12566
21. Iannuzzi, M.; Laio, A.; Parrinello, M. Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics Phys. Rev. Lett. 2003, 90, 238302-1-4
22. 2: A Combination of Monte Carlo Simulations and Density Functional Theory Phys. Rev. B 2011, 83, 174112-1-8
23. 8 Appl. Phys. Lett. 2006, 89, 221920-1-3
24. 5: X-ray Absorption Fine Structure Study and First-principles Calculations Phys. Rev. B 2003, 68, 054108-1-9
25. 2 Chalcopyrite Semiconductor Phys. Rev. B 1998, 57, 9642-9656
26. Zhang, S. B.; Wei, S. H.; Zunger, A. Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs Phys. Rev. Lett. 1997, 78, 4059-4062
27. Hutter, J. CPMD, V3.15. IBM Corp 1990-2008, MPI für Festkörperforschung Stuttgart 1997-2001, see: http://www.cpmd.org.
28. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
29. Vanderbilt, D. Soft Self-consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41, 7892-7895
30. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
31. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid Functionals Based on a Screened Coulomb Potential" [J. Chem. Phys. 118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906
32. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab initio Total-energy Calculations Using a Plane-wave Basis set Phys. Rev. B 1996, 54, 11169-11186
33. Martyna, G. J.; Klein, M. L.; Tuckerman, M. Nosé-Hoover Chains: The Canonical Ensemble Via Continuous Dynamics J. Chem. Phys. 1992, 97, 2635-2643
34. 2: First-principles Calculations Phys. Rev. B 2011, 84, 121201-1-4
35. Ensing, B.; Laio, A.; Parrinello, M.; Klein, M. L. A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions J. Phys. Chem. B 2005, 109, 6676-6687
36. Pietrucci, F.; Gerra, G.; Andreoni, W. CdTe Surfaces: Characterizing Dynamical Processes With First-principles Metadynamics Appl. Phys. Lett. 2010, 97, 141914-1-3
37. 2 From First Principles J. Appl. Phys. 2013, 113, 133510-1-5
38. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904
39. 2 From Screened-exchange Hybrid Density Functional Theory J. Appl. Phys. 2010, 108, 023509-1-5