Effective masses and electronic and optical properties of nontoxic MASnX3 (X = Cl, Br, and I) perovskite structures as solar cell absorber: A theoretical study using HSE06

Journal of Physical Chemistry C

Volumn 118, Issue 34, 2014, Pages 19655-19660

  Feng, Jing ^a   Xiao, Bing ^b  

^a HARVARD UNIVERSITY   (United States)

^b TEMPLE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY GAP; OPTICAL PROPERTIES; SOLAR CELLS; PEROVSKITE; SOLAR ABSORBERS;

ELECTRONIC AND OPTICAL PROPERTIES; FUNDAMENTAL BAND GAP; ISOTROPIC COMPRESSIVE STRESS; OPTICAL DIELECTRIC CONSTANT; PEROVSKITE STRUCTURES; PHOTON ABSORPTIONS; SOLAR CELL ABSORBERS; THEORETICAL STUDY;

PEROVSKITE; OPTICAL PROPERTIES;

EID: 84906862148     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp506498k     Document Type: Article

References (43)

1. Conings, B.; Baeten, L.; De Dobbelaere, C.; D'Haen, J.; Manca, J.; Boyen, H. Perovskite-Based Hybrid Solar Cells Exceeding 10% Efficiency with High Reproducibility Using a Thin Film Sandwich Approach Adv. Mater. 2014, 26 (13) 2041-2046
2. Kojima, A.; Teshima, K.; Shirai, Y.; Miyasaka, T. Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells J. Am. Chem. Soc. 2009, 131 (17) 6050-6051
3. Park, N. Organometal Perovskite Light Absorbers Toward a 20% Efficiency Low-Cost Solid-State Mesoscopic Solar Cell J. Phys. Chem. Lett. 2013, 4 (15) 2423-2429
4. Snaith, H. J. Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells J. Phys. Chem. Lett. 2013, 4 (21) 3623-3630
5. Docampo, P.; Ball, J. M.; Darwich, M.; Eperon, G. E.; Snaith, H. J. Efficient Organometal Trihalide Perovskite Planar-Heterojunction Solar Cells on Flexible Polymer Substrates Nat. Commun. 2013, 4, 2761
6. 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.; Gratzel, 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
7. 2 Heterojunction Solar Cells with Carbon Counter Electrode Sci. Rep. 2013, 3, 3132
8. 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 (6107) 643-647
9. Liu, M.; Johnston, M. B.; Snaith, H. J. Efficient Planar Heterojunction Perovskite Solar Cells by Vapour Deposition Nature 2013, 501, 395-398
10. Stranks, S. D.; Eperon, G. E.; Grancini, G.; Menelaou, C.; Alcocer, 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
11. Burschka, J.; Pellet, N.; Moon, S.; 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 (7458) 316-319
12. 3 Science 2013, 342, 344-347
13. Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Gratzel, M.; De Angelis, F. First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications J. Phys. Chem. C 2013, 117 (27) 13902-13913
14. Even, J.; Pedesseau, L.; Jancu, J.; Katan, C. Importance of Spin-Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications J. Phys. Chem. Lett. 2013, 4 (17) 2999-3005
15. Mattoni, A.; Filippetti, A. Hybrid Perovskites for Photovoltaics: Insights from First Principles Phys. Rev. B 2014, 89 (12) 125203
16. 3 for Solid-State Sensitised Solar Cell Applications J. Mater. Chem. A 2013, 1 (18) 5628-5641
17. Gidlow, D. A. Lead toxicity Occup. Med. 2004, 54 (2) 76-81
18. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118 (18) 8207-8215
19. Onoda-Yamamuro, N.; Matsuo, T.; Suga, H. Calorimetric and IR Spectroscopic Studies of Phase Transitions in Methylammonium Trihalogenoplumbates(II) J. Phys. Chem. Solids 1990, 51 (12) 1383-1395
20. 3 (X = Cl, Br, I) J. Korean Phys. Soc. 1998, 32S, S156-S158
21. 3 J. Phys. Soc. Jpn. 2002, 71 (7) 1694-1697
22. Borriello, I.; Cantele, G.; Ninno, D. Ab Initio Investigation of Hybrid Organic-Inorganic Perovskites Based on Tin Halides Phys. Rev. B 2008, 77, 23521423
23. 3 Thin Films (X = Cl, Br) Phys. Rev. B 2008, 77, 0451294
24. 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. 2013, 52 (15) 9019-9038
25. 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
26. 3: Origin of High Conductivity Dalton Trans. 2011, 40 (20) 5563-5568
27. 3 (X = I and Br) Phases Predicted from HSE06 J. Phys. Chem. Lett. 2014, 5, 1278-1282
28. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27 (15) 1787-1799
29. 3 Phys. Chem. Chem. Phys. 2014, 16 (4) 1424-1429
30. 3 (X = halogen) and Their Mixed-Halide Crystals J. Mater. Sci. 2002, 37 (17) 3585-3587
31. 3 J. Korean Phys. Soc. 2003, 42S, S1026-S1029
32. 3 Phys. Rev. B 2013, 88 (16) 165203
33. Umebayashi, T.; Asai, K.; Kondo, T.; Nakao, A. Electronic Structures of Lead Iodide Based Low-Dimensional Crystals Phys. Rev. B 2003, 67, 15540515
34. 2 Solar Cells: Evidence of Local Interfacial Order Nano Lett. 2014, 14 (4) 2168-2174
35. 3 Perovskite Solar Cell Absorber Appl. Phys. Lett. 2014, 104 (6) 063903
36. 119Sn Mössbauer Spectroscopy J. Radioanal. Nucl. Chem. 1995, 190 (2) 431-437
37. 3 (X: Cl, Br, or I) Characterized by X-ray and DTA J. Bull. Chem. Soc. Jpn. 2011, 84 (9) 926-932
38. 3 Perovskites for Solar Cell Applications Sci. Rep. 2014, 4, 4467
39. Brivio, F.; Butler, K. T.; Walsh, A.; Schilfgaarde, M. W. Relativistic Quasiparticle Self-Consistent Electronic Structure of Hybrid Halide Pervoskite Photovoltaic Absorbers Phys. Rev. B 2014, 89, 155204
40. Bassani, G. F.; Parravicini, G. P. Electronic States and Optical Transitions in Solids; Pergamon Press: New York, 1989.
41. Philipp, H. R.; Ehrenreich, H. Optical Properties of Ag and Cu Phys. Rev. 1962, 128 (4) 1622-1629
42. Morgan, D. J.; Galloway, J. A. Sum Rules for Effective Masses in Energy Band Theory Phys. Status Solidi B 1967, 23 (1) 97-103
43. Frost, J. M.; Butler, K. T.; Brivio, F.; Hendon, C. H.; van Schilfgaarde, M.; Walsh, A. Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Nano Lett. 2014, 14 (5) 2584-2590