Computed and experimental absorption spectra of the perovskite CH3NH3PbI3

Journal of Physical Chemistry Letters

Volumn 5, Issue 17, 2014, Pages 3061-3065

  Zhu, Xi ^a   Su, Haibin ^a   Marcus, Rudolph A ^b,c   Michel Beyerle, Maria E ^c,d  

^a NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^c NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^d TUM CREATE   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; PEROVSKITE; QUANTUM CHEMISTRY; SINGLE CRYSTALS; TEMPERATURE; THIN FILM SOLAR CELLS;

ABSORPTION PROPERTY; BETHE-SALPETER EQUATION; LIGHT HARVESTING PROPERTIES; MANY-BODY INTERACTIONS; ORTHORHOMBIC SINGLE CRYSTALS; POLYCRYSTALLINE PEROVSKITE; RELATIVISTIC DENSITY FUNCTIONAL THEORY; TETRAGONAL STRUCTURE;

ABSORPTION SPECTROSCOPY;

EID: 84915752298     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz501174e     Document Type: Article

References (39)

1. 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.
2. Kim, H.-S.; Lee, C.-R.; Im, J.-H.; Lee, K.-B.; Moehl, T.; Marchioro, A.; Moon, S.-J.; Humphry-Baker, R.; Yum, J.-H.; Moser, J. E.; et al. Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%. Sci. Rep. 2012, 2, 591.
3. 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.
4. 2 Heterojunction Solar Cells. J. Am. Chem. Soc. 2012, 134, 17396-17399.
5. Grätzel, C.; Zakeeruddin, S. M. Recent Trends in Mesoscopic Solar Cells Based on Molecular and Nanopigment Light Harvesters. Mater. Today 2013, 16, 11-18.
6. Liu, M.; Johnston, M. B.; Snaith, H. J. Efficient Planar Heterojunction Perovskite Solar Cells by Vapour Deposition. Nature 2013, 501, 395-398.
7. Ball, J. M.; Lee, M. M.; Hey, A.; Snaith, H. J. Low-Temperature Processed Meso-Superstructured to Thin-Film Perovskite Solar Cells. Energy Environ. Sci. 2013, 6, 1739-1743.
8. Abrusci, A.; Stranks, S. D.; Docampo, P.; Yip, H.-L.; Jen, A. K.-Y.; Snaith, H. J. High Performance Perovskite-Polymer Hybrid Solar Cells via Electronic Coupling with Fullerene Monolayers. Nano Lett. 2013, 13, 3124-3128.
9. Eperon, G. E.; Burlakov, V. M.; Docampo, P.; Goriely, A.; Snaith, H. J. Morphological Control for High Performance, Solution-Processed Planar Heterojunction Perovskite Solar Cells. Adv. Funct. Mater. 2013, 24, 151-157.
10. 3 Perovskite Sensitizer. Nano Lett. 2013, 13, 2412-2417.
11. 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.
12. 3 Perovskite-Sensitized Mesoscopic Solar Cells. J. Phys. Chem. Lett. 2013, 4, 1532-1536.
13. Im, J.-H.; Lee, C.-R.; Lee, J.-W.; Park, S.-W.; Park, N.-G. 6.5% Efficient Perovskite Quantum-Dot-Sensitized Solar Cell. Nanoscale 2011, 3, 4088-4093.
14. Kim, H.-S.; Mora-Sero, I.; Gonzalez-Pedro, V.; Fabregat-Santiago, F.; Juarez-Perez, E. J.; Park, N.-G.; Bisquert, J. Mechanism of Carrier Accumulation in Perovskite Thin-Absorber Solar Cells. Nat. Commun. 2013, 4, 2242.
15. 3. Science 2013, 342, 344-347.
16. 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.
17. Poglitsch, A.; Walter, D. Dynamic Disorder in Methlyammoniumtrihalogenplumbates Observed by Millimeter Wave Spectroscopy. J. Chem. Phys. 1987, 87, 6373-6378.
18. 3 for Solid State Sensitized Solar Cell Applications. J. Mater. Chem. A 2013, 1, 5628-5641.
19. Ishihara, T. Optical Properties of PbI-Based Perovskite Structures. J. Lumin. 1994, 61, 269-274.
20. Umebayashi, T.; Asai, K.; Kondo, T.; Nakao, A. Electronic Structures of Lead Iodide Based Low-Dimensional Crystals. Phys. Rev. B 2003, 155405-(1-6).
21. Mosconi, E.; Amat, A.; Nazeeruddin, K.; Grätzel, M.; Angelis, F. First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications. J. Phys. Chem. C 2013, 117, 13902-13913.
22. 3. Phys. Chem. Chem. Phys. 2014, 4, 1424-1429.
23. 3. Solid State Commun. 2003, 127, 619-623.
24. Even, J.; Pedesseau, L.; Jancu, J.; Katan, C. Importance of Spin-Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications. J. Phys. Chem. C 2013, 4, 2999-3005.
25. Even, J.; Pedesseau, L.; Jancu, J.; Katan, C. DFT and k · p Modelling of the Phase Transitions of Lead and Tin Halide Perovskites for Photovoltaic Cells. Phys. Status Solidi RRL 2014, 8, 31-35.
26. 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, 4213-4215.
27. Hedin, L. New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem. Phys. Rev. 1965, 139, A796-A823.
28. Onida, G.; Reining, L. R. A. Electronic Excitations: Density-Functional versus Many- Body Green's-Function Approaches. Rev. Mod. Phys. 2002, 74, 601-659.
29. Robertson, J. High Dielectric Constant Oxides. Eur. Phys. J.: Appl. Phys. 2004, 28, 265-291.
30. Hirasawa, M.; Ishihara, T.; Goto, T.; Uchida, K.; Miura, N. Magnetoabsorption of the Lowest Exciton in Perovskite. Physica 1994, 201, 427-430.
31. Boer, K. W. Survey of Semiconductor Physics, Electrons and Other Particles in Bulk Semiconductors; van Nostrand Reinhold: New York, 1990.
32. Perdew, J.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
33. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; et al. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials. J. Phys.: Condens. Matter 2009, 21, 395502.
34. Godby, R. W.; Needs, P. J. Metal-Insulator Transition in Kohn-Sham Theory and Quasiprinciple Theory. Phys. Rev. Lett. 1989, 62, 1169-1172.
35. Marini, A.; Hogan, C.; Gruning, M.; Varsano, D. Y. An Ab Initio Tool for Excited State Calculations. Comput. Phys. Commun. 2009, 180, 1392-1403.
36. Rohlfing, M.; Louie, S. G. Electron-Hole Excitations and Optical Spectra from First Principles. Phys. Rev. B 2000, 62, 4927-4944.
37. Chang, E. K.; Rohlfing, M.; Louie, S. G. Excitations and Optical Properties of α -Quartz. Phys. Rev. Lett. 2000, 85, 2613-2616.
38. Wooten, F. Optical Properties of Solids; Academic Press: New York, 1972.
39. Amat, J.; Mosconi, E.; Ronca, E.; Quarti, C.; Umari, P.; Nazeeruddin, M. 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, DOI: 10.1021/nl5012992.