Steric engineering of metal-halide perovskites with tunable optical band gaps

Nature Communications

Volumn 5, Issue , 2014, Pages

  Filip, Marina R ^a   Eperon, Giles E ^a   Snaith, Henry J ^a   Giustino, Feliciano ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

PEROVSKITE;

CATION; CYTOLOGY; MOLECULAR ANALYSIS; PEROVSKITE; PHOTOVOLTAIC SYSTEM;

ARTICLE; CHEMICAL STRUCTURE; COMPUTER MODEL; ELECTRICAL EQUIPMENT; SOLAR CELL;

EID: 84923350347     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms6757     Document Type: Article

References (64)

1. Mitzi, D. B., Feild, C. A., Harrison, W. T. A. &Guloy, A. M. Conducting tin halides with a layered organic-based perovskite structure. Nature 369, 467-469 (1994)
2. Kagan, C. R., Mitzi, D. B. &Dimitrakopoulos, C. D. Organic-inorganic hybrid materials as semiconducting channels in thin-film field-effect transistors. Science 286, 945-947 (1999)
3. Kojima, A., Teshima, K., Shirai, Y. &Miyasaka, T. Organometal halide perovskites as visible-light sensitizers for photovoltaic cells. J. Am. Chem. Soc. 131, 6050-6051 (2009)
4. Chung, I., Lee, B., He, J., Chang, R. P. H. &Kanatzidis, M. G. All-solid-state dye-sensitized solar cells with high efficiency. Nature 485, 486-489 (2012)
5. Lee, M. M., Teuscher, J., Miyasaka, T., Murakami, T. N. &Snaith, H. Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites. Science 338, 643-647 (2012)
6. Kim, H.-S. et al. Lead iodide perovskite sensitized all-solid-state submicron thin film mesoscopic solar cell with efficiency exceeding 9%. Sci. Rep. 2, 591 (2012)
7. Liu, M., Johnston, M. B. &Snaith, H. Efficient planar heterojunction perovskite solar cells by vapour deposition. Nature 501, 395-398 (2013)
8. Burschka, J. et al. Sequential deposition as a route to high-performance perovskite-sensitized solar cells. Nature 499, 316-319 (2013)
9. Zhou, H. et al. Interface engineering of highly efficient perovskite solar cells. Science 345, 542-546 (2014)
10. Stranks, S. D. et al. Electron-hole diffusion lengths exceeding 1 micrometer in an organometal trihalide perovskite absorber. Science 342, 341-344 (2013)
11. Wehrenfennig, C., Eperon, G. E., Johnston, M. B., Snaith, H. J. &Herz, L. M. High charge carrier mobilities and lifetimes in organo lead trihalide perovskites. Adv. Mater. 26, 1584-1589 (2014)
12. Xing, G. et al. Long-range balanced electron and hole transport lengths in organic-inorganic CH3NH3PbI3. Science 342, 344-347 (2013)
13. Stoumpos, C. C., Malliakas, C. D. &Kanatzidis, M. G. Semiconducting tin and lead iodide perovskites with organic cations: phase transitions, high mobilities and near-infrared photoluminescent properties. Inorg. Chem. 52, 9019-9038 (2013)
14. 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. 13, 1764-1769 (2013)
15. Snaith, H. J. Perovskites: the emergence of a new era for low-cost, high-efficiency solar cells. J. Phys. Chem. Lett. 4, 3623-3630 (2013)
16. Shockley, W. &Queisser, H. J. Detailed balance limit of efficiency of p-n junction solar cells. J. Appl. Phys. 32, 510-519 (1961)
17. Baikie, T. et al. Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitized solar cell applications. J. Mater. Chem. A 1, 5628-5641 (2013)
18. Eperon, G. E. et al. Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells. Energy Environ. Sci. 7, 982-988 (2014)
19. Mosconi, E., Amat, A., Nazeeruddin, M. d. K., Grätzel, M. &De Angelis, F. First-principles modeling of mixed halide organometal perovskites for photovoltaic applications. J. Phys. Chem. C 117, 13902-13913 (2013)
20. 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. 4, 2999-3005 (2013)
21. Even, J., Pedesseau, L., Jancu, J.-M. &Katan, C. DFT and kp modelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells. Phys. Status Solidi 8, 31-35 (2014)
22. Umari, P., Mosconi, E. &De Angelis, F. Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 perovskites for solar cell applications. Sci. Rep. 4, 4467 (2014)
23. 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. Func. Mater. 24, 151-157 (2014)
24. Glazer, A. M. Simple ways of determining perovskite structures. Acta Cryst. A 31, 756-762 (1975)
25. Chang, Y. H., Park, C. H. &Matsuishi, K. First-principles study of the structural and the electronic properties of the lead-halide based inorganicorganic perovskites (CH3NH3)PbX3 and CsPbX3 (X=Cl, Br, I) J. Kor. Phys. Soc. 44, 889-893 (2004)
26. Chiarella, F., Zappettini, A. &Licci, F. Combined experimental and theoretical investigatiion of optical, structural and electronic properties of CH3NH3SnX3 thin films (X=Cl, Br, I) Phys. Rev. B 77, 045129 (2008)
27. Boriello, I., Cantele, G. &Ninno, D. Ab initio investigation of hybrid organic-inorganic perovskites based on tin halides. Phys. Rev. B 77, 235214 (2008)
28. Kawamura, Y., Mashiyama, H. &Hasebe, K. Structural study on cubictetragonal transition of CH3NH3PbI3. J. Phys. Soc. Jpn 71, 1694-1697 (2002)
29. Poglitsch, A. &Weber, D. Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeterwave spectroscopy. J. Chem. Phys. 87, 6373-6378 (1987)
30. Goldstein, H., Poole, C. &Safko, J. Classical Mechanics 3rd edn (Addison Wesley 152, 2002)
31. Knutson, J. L., Martin, J. D. &Mitzi, D. B. Tuning the band gap in hybrid tin iodide perovskite semiconductors using structural templating. Inorg. Chem. 44, 4699-4705 (2005)
32. Slater, J. C. &Koster, G. F. Simplified LCAO method for the periodic potential problem. Phys. Rev. B 94, 1498 (1954)
33. Mitzi, D. B. Progress in Inorganic Chemistry (John Wiley &Sons, Inc 48, 1999)
34. Brivio, F., Walker, A. B. &Walsh, A. Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first principles. Appl. Phys. Lett. Mater. 1, 042111 (2013)
35. Brivio, F., Butler, K. T., Walsh, A. &van Schilfgaarde, M. Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers. Phys. Rev. B 89, 155204 (2014)
36. Frost, H. M. et al. Atomistic origins of high-performance in hybrid halide perovskite solar cells. Nano Lett. 14, 2584-2590 (2014)
37. Shannon, R. D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta. Cryst. A 32, 751-767 (1976)
38. Mitzi, D. B., Wang, S., Felid, C. A., Chess, C. A. &Guloy, A. M. Conducting layered organic-inorganic halides containing h110i-oriented perovskite sheets. Science 267, 1473-1476 (1995)
39. Tanaka, K. et al. Electronic and excitonic structures of inorganic-organaic perovskite-type quantum-well crystal (C4H9NH3)2PbBr4. Jpn J. Appl. Phys. 44, 5923-5932 (2005)
40. Durig, J. R., Pate, C. B. &Li., Y. S. Far-infrared and Raman spectra of arsonium iodide. J. Chem. Phys. 54, 1033-1036 (1971)
41. Baroni, S., de Gironcoli, S., Dal Corso, A. &Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73, 515-562 (2001)
42. Goldschmidt, V. M. Die Gesetze der Krystallochemie. Naturwissenschaften 21, 477-485 (1926)
43. Jones, A. P., Wall, F. &Williams, C. T. Rare Earth Minerals: Chemistry, Origin and Ore Deposits (Springer 7, 1996)
44. Green, M. A., Ho-Baillie, A. &Snaith, H. J. The emergence of perovskite solar cells. Nat. Photonics 8, 506-514 (2014)
45. Trots, D. M. &Myagkota, S. V. High-temperature structural evolution of caesium and rubidium triiodoplumbates. J. Phys. Chem. Solids 69, 2520-2526 (2008)
46. Choi, H. et al. Cesium-doped methylammonium lead iodide perovskite light absorber for hybrid solar cells. Nano Energy 7, 80-85 (2014)
47. Pellet, N. et al. Mixed-organic-cation perovskite photovoltaics for enhanced solar-light harvesting. Angew. Chem. 53, 3151-3157 (2014)
48. Ceperley, D. M. &Alder, B. J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45, 566-569 (1980)
49. Perdew, J. P. &Zunger, A. Self-interaction correction to density functional approximations for many-electron systems. Phys. Rev. B 23, 5048 (1981)
50. Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21, 395502 (2009)
51. Rappe, A. M., Rabe, K. M., Kaxiras, E. &Joannopoulos, J. D. Optimized pseudopotentials. Phys. Rev. B 41, 1227 (1990)
52. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990)
53. Louie, S. G., Froyen, S. &Cohen, M. L. Nonlinear ionic pseudopotentials in spin-density-functional calculations. Phys. Rev. B 26, 1738 (1982)
54. Martins, J. L., Troullier, N. &Wei, S.-H. Pseudopotential plane-wave calculations for ZnS. Phys. Rev. B 43, 2213 (1991)
55. Bedlivy, D. &Mereiter, K. The structures of potassium lead triiodide dihydrate and ammonium lead triiodide dihydrate. Acta Cryst. B 36, 782-785 (1980)
56. Fan, L.-Q. &Wu, J.-H. NH4PbI3. Acta Cryst. E 63, 189 (2007)
57. Marini, A., Hogan, C., Grüning, M. &Versano, D. Yambo: an ab initio tool for excited state calculations. Comput. Phys. Commun. 180, 1392-1403 (2002)
58. Godby, R. &Needs, R. Metal-insulator transitions in Kohn-Sham theory and quasiparticle theory. Phys. Rev. Lett. 62, 1169 (1989)
59. Yu, P. &Cardona, M. Fundamentals of Semiconductors 4th edn (Springer, 2010)
60. Souza, I., Iniguez, J. &Vanderbilt, D. First-principles approach to insulators in finite electric fields. Phys. Rev. Lett. 89, 117602 (2002)
61. Umari, P. &Pasquarello, A. Ab initio molecular dynamics in a finite homogeneous electric field. Phys. Rev. Lett. 89, 157602 (2002)
62. Im, J.-H., Chung, J., Kim, S.-J. &Park, N.-G. Synthesis, structure, and photovoltaic property of a nanocrystalline 2H perovskite-type novel sensitizer (CH3CH2NH3)PbI3. Nanoscale Res. Lett. 7, 353 (2012)
63. Amat, A. et al. Cation-induced band-gap tuning in organohalide perovskites: Interplay of spin-orbit coupling and octahedra tilting. Nano Lett. 14, 3608-3616 (2014)
64. Momma, K. &Izumi, F. VESTA: A three-dimensional visualization system for electronic and structural analysis. J. Appl. Cryst. 41, 653-658 (2008)