Surface effects and adsorption of methoxy anchors on hybrid lead iodide perovskites: Insights for spiro-MeOTAD attachment

Journal of Physical Chemistry C

Volumn 118, Issue 46, 2014, Pages 26947-26954

  Torres, Alberto ^a   Rego, Luis G C ^a  

^a FEDERAL UNIVERSITY OF SANTA CATARINA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; IODINE COMPOUNDS; LAYERED SEMICONDUCTORS; MOLECULAR DYNAMICS; ORGANIC-INORGANIC MATERIALS; PEROVSKITE; PEROVSKITE SOLAR CELLS; SURFACE PROPERTIES;

AB INITIO METHOD; ATTACHMENT MECHANISM; HALIDE PEROVSKITES; HYBRID ORGANIC-INORGANIC; METHYLAMMONIUM CATIONS; MOLECULAR DYNAMICS SIMULATIONS; PHOTOVOLTAIC DEVICES; POLAR STRUCTURES;

LEAD COMPOUNDS;

EID: 84914689000     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp510595s     Document Type: Article

References (40)

1. 2 Heterojunction Solar Cells. J. Am. Chem. Soc. 2012, 134, 17396-17399.
2. 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.
3. Kim, H.-S.; Lee, C.-R.; Im, J.-H.; Lee, K.-B.; Moehl, T.; Marchioro, A.; Moon, S.-J.; Humphrey-Baker, R.; Yum, J.-H.; Moser, J. E.; Grätzel, M.; Park, N.-G. Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%. Sci. Rep. 2012, 2, 591.
4. 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.
5. Stranks, S. D.; Eperon, G. E.; Grancini, G.; Menelaou, C.; Alcocer, M. J. P.; Leitjens, 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, 341-343.
6. Eperon, G. E.; Stranks, S. D.; Menelaou, C.; Johnston, M. B.; Herz, L. M.; Snaith, H. J. Formamidinium Lead Trihalide: a Broadly Tunable Perovskite for Efficient Planar Heterojunction Solar Cells. Energy Environ. Sci. 2014, 7, 982-988.
7. 3 for Solid-State Sensitised Solar Cell Applications. J. Mater. Chem. A 2013, 1, 5628-5641.
8. 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.
9. Mosconi, E.; Amat, A.; Nazeeruddin, Md. 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.
10. 3 Hybrid Perovskite: Interplay of Theory and Experiment. J. Phys. Chem. Lett. 2014, 5, 279-284.
11. 3 Perovskites for Solar Cell Applications. Sci. Rep. 2014, 4, 4467.
12. Marchioro, A.; Teuscher, J.; Friedrich, D.; Kunst, M.; Krol, R.; Moehl, T.; Grätzel, M.; Moser, J.-E. Unravelling the Mechanism of Photoinduced Charge Transfer Processes in Lead Iodide Perovskite Solar Cells. Nat. Photonics 2014, 8, 250-255.
13. Frost, J. M.; Butler, K. T.; Brivio, F.; Hendon, C. H.; Schilfgaarde, M.; Walsh, A. Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells. Nano Lett. 2014, 14, 2584-2590.
14. Amat, A.; Mosconi, E.; Ronca, E.; Quarti, C.; Umari, P.; Nazeeruddin, Md. K.; Grätzel, M.; De Angelis, F. Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin-Orbit Coupling and Octahedra Tilting. Nano Lett. 2014, 14, 3608-3616.
15. De Angelis, F. Modeling Materials and Processes in Hybrid/Organic Photovoltaics: From Dye-Sensitized to Perovskite Solar Cells. Acc. Chem. Res. 2014, DOI: 10.1021/ar500089n.
16. Mitzi, D. B. Templating and Structural Enginering in Organic-Inorganic Perovskites. J. Chem. Soc., Dalton Trans. 2001, 1, 1-12.
17. Billing, D. G.; Lemmerer, A. Inorganic-Organic Hybrid Materials Incorporating Primary Cyclic Ammonium Cations: The Lead Iodide Series. CrystEngComm 2007, 9, 236-244.
18. 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.
19. Gao, P.; Grätzel, M.; Nazeeruddin, M. K. Organohalide Lead Perovskites for Photovoltaic Applications. Energy Environ. Sci. 2014, 7, 2448-2463.
20. Laban, W. A.; Etgar, L. Depleted Hole Conductor-Free Lead Halide Iodide Heterojunction Solar Cells. Energy Environ. Sci. 2013, 6, 3249-3253.
21. Gamliel, S.; Etgar, L. Organo-Metal Perovskite Based Solar Cells: Sensitized versus Planar Architecture. RSC Adv. 2014, 4, 29012-29021.
22. Edri, E.; Kirmmayer, 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.
23. Liu, D.; Kelly, T. L. Perovskite Solar Cells with a Planar Heterojunction Structure Prepared Using Room-Temperature Solution Processing Techniques. Nat. Photonics 2013, 8, 133-138.
24. Hao, F.; Stoumpos, C. C.; Cao, D. H.; Chang, R. P.H.; Kanatzidis, M. G. Lead-Free Solid-State Organic-Inorganic Halide Perovskite Solar Cells. Nat. Photonics 2014, 8, 489-494.
25. Christians, J. A.; Fung, R. C. M.; Kamat, P. V. An Inorganic Hole Conductor for Organo-Lead Halide Perovskite Solar Cells. Improved Hole Conductivity with Copper Iodide. J. Am. Chem. Soc. 2014, 136, 758-764.
26. Grätzel, M. The Light and Shade of Perovskite Solar Cells. Nat. Mater. 2014, 13, 838-842.
27. Umebayashi, T.; Asai, K.; Kondo, T.; Nakao, A. Electronic Structures of Lead Iodide Based Low-Dimensional Crystals. Phys. Rev. B 2003, 67, 155405-6.
28. 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.
29. Kim, J.; Lee, S.-H.; Lee, J.-H.; Hong, K.-H. The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite. J. Phys. Chem. Lett. 2014, 5, 1312-1317.
30. 2/Organohalide Perovskites Interface: The Role of Interfacial Chlorine. J. Phys. Chem. Lett. 2014, 5, 2619-2625.
31. 3. Science 2013, 342, 344-346.
32. Suarez, B.; Gonzalez-Pedro, V.; Ripolles, T. S.; Sanchez, R. S.; Otero, L.; Mora-Sero, I. Recombination Study of Combined Halides (Cl, Br, I) Perovskite Solar Cells. J. Phys. Chem. Lett. 2014, 5, 1628-1635.
33. 3 Surfaces for Perovskite Solar Cells. J. Phys. Chem. Lett. 2014, 5, 2903-2909.
34. Frost, J. M.; Butler, K.. T.; Walsh, A. Molecular Ferroelectric Contributions to Anomalous Hysteresis in Hybrid Perovskite Solar Cells. Appl. Phys. Lett. Mater. 2014, 2, 081506-10.
35. Kresse, G.; Furthmuller, 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.
36. Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm Without Lattice Bias. J. Phys.: Condens. Matter 2009, 21, 084204.
37. Polander, L. E.; Pahner, P.; Schwarze, M.; Saalfrank, M.; Koerner, C.; Leo, K. Hole-Transport Material Variation in Fully Vacuum Deposited Perovskite Solar Cells. Appl. Phys. Lett. Mater. 2014, 2, 081503-5.
38. 3 Perovskite Solar Cell Interfaces. J. Phys. Chem. Lett. 2014, 5, 648-653.
39. Burschka, J.; Pellet, N.; Moon, S.-J.; Humphry-Baker, R.; Gao, P.; Nazeeruddin, M.; Grätzel, M. Sequential Deposition as a Route to High-Performance Perovskite-Sensitized Solar Cells. Nature 2013, 499, 316-320.
40. Smith, I. C.; Hoke, E. T.; Solis-Ibarra, D.; McGehee, M. D.; Karunadasa, H. I. A Layered Hybrid Perovskite Solar-Cell Absorber with Enhanced Moisture Stability. Angew. Chem., Int. Ed. 2014, 53, 1-5.