Strain Tuning of Tin-Halide and Lead-Halide Perovskites: A First-Principles Atomic and Electronic Structure Study

Journal of Physical Chemistry C

Volumn 119, Issue 40, 2015, Pages 22832-22837

  Grote, Christopher ^a   Berger, Robert F ^a  

^a WESTERN WASHINGTON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTAL ATOMIC STRUCTURE; CRYSTAL STRUCTURE; CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; FERROELECTRIC MATERIALS; PEROVSKITE; PHOTOVOLTAIC EFFECTS; STRAIN; TEMPERATURE; TUNING;

ANTIBONDING INTERACTIONS; FERROELECTRIC POLARIZATION; HALIDE PEROVSKITES; LOW TEMPERATURES; OCTAHEDRAL ROTATIONS; PHOTOVOLTAIC MATERIALS; STRUCTURAL DISTORTIONS; VALENCE-BAND MAXIMUMS;

TENSILE STRAIN;

EID: 84943748059     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b07446     Document Type: Article

References (41)

1. 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 10.1021/jz4020162
2. Gao, P.; Grätzel, M.; Nazeeruddin, M. K. Organohalide Lead Perovskites for Photovoltaic Applications Energy Environ. Sci. 2014, 7, 2448-2463 10.1039/C4EE00942H
3. Green, M. A.; Ho-Baillie, A.; Snaith, H. J. The Emergence of Perovskite Solar Cells Nat. Photonics 2014, 8, 506-514 10.1038/nphoton.2014.134
4. Boix, P. P.; Agarwala, S.; Koh, T. M.; Mathews, N.; Mhaisalkar, S. G. Perovskite Solar Cells: Beyond Methylammonium Lead Iodide J. Phys. Chem. Lett. 2015, 6, 898-907 10.1021/jz502547f
5. 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 10.1021/ja809598r
6. Best Research-Cell Efficiencies; http://www.nrel.gov/ncpv/images/efficiencychart.jpg, accessed 07/30/ 2015
7. Jeon, N. J.; Noh, J. H.; Yang, W. S.; Kim, Y. C.; Ryu, S.; Seo, J.; Seok, S. I. Compositional Engineering of Perovskite Materials for High-Performance Solar Cells Nature 2015, 517, 476-480 10.1038/nature14133
8. Shockley, W.; Queisser, H. J. Detailed Balance Limit of Efficiency of p-n Junction Solar Cells J. Appl. Phys. 1961, 32, 510-519 10.1063/1.1736034
9. 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 Photo Luminescent Properties Inorg. Chem. 2013, 52, 9019-9038 10.1021/ic401215x
10. Momma, K.; Izumi, F. VESTA 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data J. Appl. Crystallogr. 2011, 44, 1272-1276 10.1107/S0021889811038970
11. Noh, J. H.; Im, S. H.; Heo, J. H.; Mandal, T. N.; Seok, S. I. Chemical Management for Colorful, Efficient, and Stable Inoragnic-Organic Hybrid Nanostructured Solar Cell Nano Lett. 2013, 13, 1764-1769 10.1021/nl400349b
12. Hao, F.; Stoumpos, C. C.; Chang, R. P. H.; Kanatzitis, M. G. Anomalous Band Gap Behavior in Mixed Sn and Pb Perovskites Enables Broadening of Absorption Spectrum in Solar Cells J. Am. Chem. Soc. 2014, 136, 8094-8099 10.1021/ja5033259
13. Knutson, J. L.; Martin, J. D.; Mitzi, D. B. Tuning the Band Gap in Hybrid Tin Iodide Perovskite Semiconductors Using Structural Templating Inorg. Chem. 2005, 44, 4699-4705 10.1021/ic050244q
14. Borriello, I.; Cantele, G.; Ninno, D. Ab Initio Investigation of Hybrid Organic-Inorganic Perovskites Based on Tin Halides Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 235214 10.1103/PhysRevB.77.235214
15. 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 10.1021/jp4048659
16. 3 Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 165203 10.1103/PhysRevB.88.165203
17. Filip, M. R.; Eperon, G. E.; Snaith, H. J.; Giustino, F. Steric Engineering of Metal-Halide Perovskites with Tunable Optical Band Gaps Nat. Commun. 2014, 5, 5757 10.1038/ncomms6757
18. Mosconi, E.; Umari, P.; de Angelis, F. Electronic and Optical Properties of Mixed Sn-Pb Organohalide Perovskites: A First Principles Investigation J. Mater. Chem. A 2015, 3, 9208-9215 10.1039/C4TA06230B
19. Grote, C.; Ehrlich, B.; Berger, R. F. Tuning the Near-Gap Electronic Structure of Tin-Halide and Lead-Halide Perovskites via Changes in Atomic Layering Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 205202 10.1103/PhysRevB.90.205202
20. Schlom, D. G.; Chen, L.-Q.; Eom, C.-B.; Rabe, K. M.; Streiffer, S. K.; Triscone, J.-M. Strain Tuning of Ferroelectric Thin Films Annu. Rev. Mater. Res. 2007, 37, 589-626 10.1146/annurev.matsci.37.061206.113016
21. 3 Phys. Rev. Lett. 2011, 107, 146804 10.1103/PhysRevLett.107.146804
22. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
23. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
24. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
25. 3 Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 69, 212101 10.1103/PhysRevB.69.212101
26. 3 from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 024102 10.1103/PhysRevB.71.024102
27. Diéguez, O.; Rabe, K. M.; Vanderbilt, D. First-Principles Study of Epitaxial Strain in Perovskites Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 144101 10.1103/PhysRevB.72.144101
28. Stokes, H. T.; Hatch, D. M. FINDSYM: Program for Identifying the Space-Group Symmetry of a Crystal J. Appl. Crystallogr. 2005, 38, 237-238 10.1107/S0021889804031528
29. 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 10.1021/jz401532q
30. 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: Condens. Matter Mater. Phys. 2014, 89, 155204 10.1103/PhysRevB.89.155204
31. 3 Perovskites for Solar Cell Applications Sci. Rep. 2014, 4, 4467 10.1038/srep04467
32. 3 by Means of Rietveld Analysis of the X-Ray Diffraction Chem. Lett. 1991, 20, 801-804 10.1246/cl.1991.801
33. Trots, D. M.; Myagkota, S. V. High-Temperature Structural Evolution of Cesium and Rubidium Triiodoplumbates J. Phys. Chem. Solids 2008, 69, 2520-2526 10.1016/j.jpcs.2008.05.007
34. Poglitsch, A.; Weber, D. Dynamic Disorder in Methylammoniumtrihalogenplumbates (II) Observed by Millimeter-Wave Spectroscopy J. Chem. Phys. 1987, 87, 6373-6378 10.1063/1.453467
35. 3 Nature 2004, 430, 758-761 10.1038/nature02773
36. 3 Thin Films Science 2004, 306, 1005-1009 10.1126/science.1103218
37. 3 (X = Cl, Br, I) Z. Anorg. Allg. Chem. 1987, 545, 148-156 10.1002/zaac.19875450217
38. Goldschmidt, V. M. Die Gesetze der Krystallochemie Naturwissenschaften 1926, 14, 477-485 10.1007/BF01507527
39. 3 Epitaxial Thin Films Phys. Rev. B: Condens. Matter Mater. Phys. 2000, 61, R825-R829 10.1103/PhysRevB.61.R825
40. 3: Implications for Main-Group Halide Perovskite Photovoltaics J. Phys. Chem. C 2014, 118, 27721-27727 10.1021/jp508880y
41. 3 Mater. Horiz. 2015, 2, 228-231 10.1039/C4MH00174E