The role of intrinsic defects in methylammonium lead iodide perovskite

Journal of Physical Chemistry Letters

Volumn 5, Issue 8, 2014, Pages 1312-1317

  Kim, Jongseob ^a   Lee, Sung Hoon ^b   Lee, Jung Hoon ^c   Hong, Ki Ha ^d  

^a SAMSUNG Electronics   (South Korea)

^b Institute for Basic Science   (South Korea)

^c Korea Institute of Science and Technology   (South Korea)

^d Hanbat National University   (South Korea)

Author keywords

defect; density functional theory; photovoltaic; unintentional doping

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; LEAD; PEROVSKITE; PHOTOVOLTAIC CELLS; SEMICONDUCTOR DOPING; VACANCIES;

DENSITY-FUNCTIONAL STUDY; EFFICIENT ABSORBERS; INTRINSIC DEFECTS; ORGANIC-INORGANIC; PHOTOVOLTAIC; PHOTOVOLTAIC PROPERTY; UNINTENTIONAL DOPING;

DEFECTS;

EID: 84898944985     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz500370k     Document Type: Article

References (37)

1. 2 Films Nature 1991, 353, 737-740
2. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Dye-Sensitized Solar Cells Chem. Rev. 2010, 110, 6595-6663
3. 2 Nanotube Arrays: Transport, Trapping, and Transfer of Electrons J. Am. Chem. Soc. 2008, 130, 13364-13372
4. Lee, K.; Park, S. W.; Ko, M. J.; Kim, K.; Park, N. G. Selective Positioning of Organic Dyes in a Mesoporous Inorganic Oxide Film Nat. Mater. 2009, 8, 665-671
5. Jung, H. S.; Lee, J.-K. Dye Sensitized Solar Cells for Economically Viable Photovoltaic Systems J. Phys. Chem. Lett. 2013, 4, 1682-1693
6. Kojima, A.; Teshima, K.; Shirai, Y.; Miyasaka, T. Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells J. Am. Chem. Soc. 2009, 131, 6050-6051
7. Lee, M. M.; Teuscher, J.; Miyasaka, T.; Murakami, T. N.; Snaith, H. J. Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Science 2012, 338, 643-647
8. Liu, M.; Johnston, M. B.; Snaith, H. J. Efficient Planar Heterojunction Perovskite Solar Cells by Vapour Deposition Nature 2013, 501, 395-398
9. Malinkiewicz, O.; Yella, A.; Lee, Y. H.; Espallargas, G. M.; Graetzel, M.; Nazeeruddin, M. K.; Bolink, H. J. Perovskite Solar Cells Employing Organic Charge-Transport Layers Nat. Photonics 2014, 8, 128-132
10. Burschka, J.; Pellet, N.; Moon, S.-J.; Humphry-Baker, R.; Gao, P.; Nazeeruddin, M. K.; Grätzel, M. Sequential Deposition as a Route to High-Performance Perovskite-Sensitized Solar Cells Nature 2013, 499, 316-319
11. 3Perovskite Sensitizer Nano Lett. 2013, 13, 2412-2417
12. Noh, J. H.; Im, S. H.; Heo, J. H.; Mandal, T. N.; Seok, S. I. Chemical Management for Colorful, Efficient, and Stable Inorganic-Organic Hybrid Nanostructured Solar Cells Nano Lett. 2013, 13, 1764-1769
13. Edri, E.; Kirmayer, S.; Cahen, D.; Hodes, G. High Open-Circuit Voltage Solar Cells Based on Organic-Inorganic Lead Bromide Perovskite J. Phys. Chem. Lett. 2013, 4, 897-902
14. 3 Science 2013, 342, 344-347
15. Stranks, S. D.; Eperon, G. E.; Grancini, G.; Menelaou, C.; Alcocer, M. J. P.; Leijtens, T.; Herz, L. M.; Petrozza, A.; Snaith, H. J. Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber Science 2013, 342, 341-344
16. Snaith, H. J. Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells J. Phys. Chem. Lett. 2013, 4, 3623-3630
17. Edri, E.; Kirmayer, S.; Henning, A.; Mukhopadhyay, S.; Gartsman, K.; Rosenwaks, Y.; Hodes, G.; Cahen, D. Why Lead Methylammonium Tri-Iodide Perovskite-Based Solar Cells Require a Mesoporous Electron Transporting Scaffold (but Not Necessarily a Hole Conductor) Nano Lett. 2014, 14, 1000-1004
18. Laban, W. A.; Etgar, L. Depleted Hole Conductor-Free Lead Halide Iodide Heterojunction Solar Cells Energy Environ. Sci. 2013, 6, 3249-3253
19. You, J.; Hong, Z.; Yang, Y.; Chen, Q.; Cai, M.; Song, T.-B.; Chen, C.-C.; Lu, S.; Liu, Y.; Zhou, H. Low-Temperature Solution-Processed Perovskite Solar Cells with High Efficiency and Flexibility ACS Nano 2014, 8, 1674-1680
20. Van de Walle, C. G. First-Principles Calculations for Defects and Impurities: Applications to III-Nitrides J. Appl. Phys. 2004, 95, 3851-3879
21. Zhang, S. B.; Wei, S.-H.; Zunger, A. Intrinsic N-Type Versus P-Type Doping Asymmetry and the Defect Physics of ZnO Phys. Rev. B 2001, 63, 075205
22. 3 Perovskite Solar Cell Absorber Appl. Phys. Lett. 2014, 104, 063903
23. Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Grätzel, M.; De Angelis, F. First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications J. Phys. Chem. C 2013, 117, 13902-13913
24. 3 J. Korean Phys. Soc. 2004, 44, 889-893
25. Even, J.; Pedesseau, L.; Jancu, J.-M.; Katan, C. Importance of Spin-Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications J. Phys. Chem. Lett. 2013, 4, 2999-3005
26. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558
27. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
28. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
29. Poglitsch, A.; Weber, D. Dynamic Disorder in Methylammoniumtrihalogenoplumbates (II) Observed by Millimeter-Wave Spectroscopy J. Chem. Phys. 1987, 87, 6373-6378
30. x Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural Properties Chem. Mater. 2013, 25, 4613-4618
31. Ashcroft, N. W.; Mermin, N. D. Solid State Physics; Cengage Learning: Stamford, CT, 1976.
32. Janotti, A.; Van De Walle, C. G. Native Point Defects in ZnO Phys. Rev. B 2007, 76, 165202
33. Park, C. H.; Chadi, D. J. Microscopic Study of Oxygen-Vacancy Defects in Ferroelectric Perovskites Phys. Rev. B 1998, 57, R13961-R13964
34. 3 Phys. Chem. Chem. Phys. 2013, 16, 1424-1429
35. Ferreira da Silva, A.; Veissid, N.; An, C. Y.; Pepe, I.; Barros de Oliveira, N.; Batista da Silva, A. V. Optical Determination of the Direct Bandgap Energy of Lead Iodide Crystals Appl. Phys. Lett. 1996, 69, 1930-1932
36. Pierret, R. F.; Neudeck, G. W. Advanced Semiconductor Fundamentals; Addison-Wesley: Reading, MA, 1987.
37. Giorgi, G.; Fujisawa, J.-I.; Segawa, H.; Yamashita, K. Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A Density Functional Analysis J. Phys. Chem. Lett. 2013, 4, 4213-4216