Relativistic electronic structure and band alignment of BiSI and BiSeI: Candidate photovoltaic materials

Journal of Materials Chemistry A

Volumn 4, Issue 6, 2016, Pages 2060-2068

  Ganose, Alex M ^a,b   Butler, Keith T ^c   Walsh, Aron ^c,d   Scanlon, David O ^a,b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b DIAMOND LIGHT SOURCE LTD   (United Kingdom)

^c University of Bath   (United Kingdom)

^d Yonsei University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

BISMUTH; EFFICIENCY; ELECTRONIC STRUCTURE; SOLAR ABSORBERS;

ENVIRONMENTAL CONTAMINATION; HYBRID DENSITY FUNCTIONAL THEORY; PHOTOVOLTAIC ABSORBERS; PHOTOVOLTAIC APPLICATIONS; PHOTOVOLTAIC MATERIALS; POWER CONVERSION EFFICIENCIES; RELATIVISTIC EFFECTS; SPIN-ORBIT COUPLINGS;

DENSITY FUNCTIONAL THEORY;

EID: 84957991731     PISSN: 20507488     EISSN: 20507496     Source Type: Journal    
DOI: 10.1039/c5ta09612j     Document Type: Article

References (95)

1. W. Hermann Quantifying global exergy resources Energy 2006 31 1685 1702
2. L. M. Peter Towards Sustainable Photovoltaics: The Search for New Materials Philos. Trans. R. Soc., A 2011 369 1840 1856
3. S. Hegedus Thin Film Solar Modules: The Low Cost, High Throughput and Versatile Alternative to Si Wafers Progress in Photovoltaics: Research and Applications 2006 14 393 411
4. J. Peng L. Lu H. Yang Review On Life Cycle Assessment of Energy Payback and Greenhouse Gas Emission of Solar Photovoltaic Systems Renewable Sustainable Energy Rev. 2013 19 255 274
5. 2 Thin-Film Solar Cells Beyond 20% Progress in Photovoltaics: Research and Applications 2011 19 894 897
6. M. A. Green K. Emery Y. Hishikawa W. Warta E. D. Dunlop Solar Cell Efficiency Tables (Version 46) Progress in Photovoltaics: Research and Applications 2015 23 805 812
7. B. O'Neill, Indium market forces, a commercial perspective. 2010 35th IEEE Photovoltaic Specialists Conference, 2010, pp. 000556-000559
8. 2 (M= Sb, Bi; Ch= S, Se): Alternative Solar Cell Absorber Materials? J. Mater. Chem. C 2012 116 7334 7340
9. 3 (M= Sb, Bi; Ch= S, Se) As Candidate Solar Cell Absorbers: Insights From Theory Phys. Chem. Chem. Phys. 2013 15 15477 15484
10. 2: A New Earth-Abundant Element Semiconductor for Solar Cells. Photovoltaic Specialists Conference (PVSC), 2012 38th IEEE, 2012, pp. 002524-002527
11. 2 for High-Efficiency Solar Cells Appl. Phys. Lett. 2012 100 251911
12. M. a. Green A. Ho-Baillie H. J. Snaith The Emergence of Perovskite Solar Cells Nat. Photonics 2014 8 506 514
13. M. Grätzel The Light and Shade of Perovskite Solar Cells Nat. Mater. 2014 13 838 842
14. A. T. Barrows A. J. Pearson C. K. Kwak A. D. F. Dunbar A. R. Buckley D. G. Lidzey Efficient Planar Heterojunction Mixed-halide Perovskite Solar Cells Deposited via Spray-Deposition Energy Environ. Sci. 2014 7 2944
15. 3 Perovskite Thin Films by Aerosol Assisted Chemical Vapour Deposition J. Mater. Chem. A 2015 3 9071 9073
16. G. Hodes D. Cahen Photovoltaics Perovskite Cells Roll Forward Nat. Photonics 2014 8 87 88
17. W. Wang M. T. Winkler O. Gunawan T. Gokmen T. K. Todorov Y. Zhu D. B. Mitzi Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency Adv. Energy Mater. 2014 4 1301465
18. R. Komiya, A. Fukui, N. Murofushi, N. Koide, R. Yamanaka and H. Katayama, Improvement of the Conversion Efficiency of a Monolithic Type Dyesensitized Solar Cell Module. Technical Digest of the 21st International Photovoltaic Science and Engineering Conference, 2C-5O-08, Fukuoka, Japan, 2011
19. H.-S. Kim S. H. Im N.-G. Park Organolead Halide Perovskite: New Horizons in Solar Cell Research J. Mater. Chem. C 2014 118 5615 5625
20. W. S. Yang J. H. Noh N. J. Jeon Y. C. Kim S. Ryu J. Seo S. I. Seok High-Performance Photovoltaic Perovskite Layers Fabricated Through Intramolecular Exchange Science 2015 348 1234 1237
21. 3 Buffer Layer J. Phys. Chem. Lett. 2015 6 432 437
22. G. Niu X. Guo L. Wang Review of Recent Progress in Chemical Stability of Perovskite Solar Cells J. Mater. Chem. A 2015 3 8970 8980
23. 3 J. Phys. Chem. Lett. 2014 5 2488 2492
24. R. E. Brandt V. Stevanović D. S. Ginley T. Buonassisi Identifying Defect-Tolerant Semiconductors with High Minority-Carrier Lifetimes: Beyond Hybrid Lead Halide Perovskites MRS Commun. 2015 5 1 11
25. 9 (A= K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics Chem. Mater. 2015 27 7137 7148
26. 3) for Photovoltaic Applications J. Phys. Chem. Lett. 2015 6 4297 4302
27. A. Walsh D. J. Payne R. G. Egdell G. W. Watson Stereochemistry of Post-Transition Metal Oxides: Revision of the Classical Lone Pair Model Chem. Soc. Rev. 2011 40 4455 4463
28. L. M. Wu X. T. Wu L. Chen Structural Overview and Structure-Property Relationships of Iodoplumbate and Iodobismuthate Coord. Chem. Rev. 2009 253 2787 2804
29. D. B. Mitzi P. Brock Structure and Optical Properties of Several Organic-Inorganic Hybrids Containing Corner-Sharing Chains of Bismuth Iodide Octahedra Inorg. Chem. 2001 40 2096 2104
30. F. Demartin C. Gramaccioli I. Campostrini Demicheleite-(I), BiSI, a New Mineral from La Fossa Crater, Vulcano, Aeolian Islands, Italy Mineral. Mag. 2010 74 141 145
31. B. Frit J. Mercurio The Crystal Chemistry and Dielectric Properties of the Aurivillius Family of Complex Bismuth Oxides with Perovskite-Like Layered Structures J. Alloys Compd. 1992 188 27 35
32. 3 Perovskites For Solar Cell Applications Sci. Rep. 2014 4 4467
33. 2: A More Stable Structural Motif for Hybrid Halide Photovoltaics? J. Phys. Chem. Lett. 2015 6 4594 4598
34. F. Brivio K. T. Butler A. Walsh M. Van Schilfgaarde Relativistic Quasiparticle Self-Consistent Electronic Structure of Hybrid Halide Perovskite Photovoltaic Absorbers Phys. Rev. B: Condens. Matter Mater. Phys. 2014 89 155204
35. A. Slikkerveer F. A. de Wolff Pharmacokinetics and Toxicity of Bismuth Compounds Med. Toxicol. Adverse Drug Exper. 1989 4 303 323
36. W. Serfontein R. Mekel Bismuth Toxicity in Man II. Review of Bismuth Blood and Urine Levels in Patients After Administration of Therapeutic Bismuth Formulations in Relation to the Problem of Bismuth Toxicity in Man Res. Commun. Chem. Pathol. Pharmacol. 1979 26 391 411
37. 3 Appl. Phys. Lett. 2015 107 131109
38. 9 (A: Methylammonium or Cesium) for Solar Cell Application Adv. Mater. 2015 27 6806 6813
39. 9, 2015, arXiv preprint arXiv:1509.08126
40. T. P. Braun F. J. DiSalvo Bismuth Selenide Iodide Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 2000 56 1 2
41. 3 Photovoltaics with Oriented One-Dimensional Ribbons and Benign Grain Boundaries Nat. Photonics 2015 9 409 415
42. N. T. Hahn A. J. Rettie S. K. Beal R. R. Fullon C. B. Mullins n-BiSI Thin Films: Selenium Doping and Solar Cell Behavior J. Mater. Chem. C 2012 116 24878 24886
43. N. T. Hahn J. L. Self C. B. Mullins BiSI Micro-Rod Thin Films: Efficient Solar Absorber Electrodes? J. Phys. Chem. Lett. 2012 3 1571 1576
44. J. M. Frost K. T. Butler F. Brivio C. H. Hendon M. Van Schilfgaarde A. Walsh Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Nano Lett. 2014 14 2584 2590
45. A. Walsh Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic-Inorganic Halide Perovskites J. Mater. Chem. C 2015 119 5755 5760
46. G. Kresse J. Hafner Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B: Condens. Matter Mater. Phys. 1993 47 558 561
47. G. Kresse J. Hafner Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal Amorphous-Semiconductor Transition in Germanium Phys. Rev. B: Condens. Matter Mater. Phys. 1994 49 14251 14269
48. G. Kresse J. Furthmüller 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
49. G. Kresse J. Furthmüller Efficiency of Ab Initio Total Energy Calculations for Metals and Semiconductors Using a Plane Wave Basis Set Comput. Mater. Sci. 1996 6 15
50. G. Kresse From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999 59 1758 1775
51. J. P. Perdew K. Burke M. Ernzerhof Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996 77 3865 3868
52. J. P. Perdew A. Ruzsinszky G. I. Csonka O. A. Vydrov G. E. Scuseria L. A. Constantin X. Zhou K. Burke Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Phys. Rev. Lett. 2008 100 136406
53. S. Grimme Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004 25 1463 1473
54. T. Björkman van der Waals Density Functional for Solids Phys. Rev. B: Condens. Matter Mater. Phys. 2012 86 165109
55. A. V. Krukau O. A. Vydrov A. F. Izmaylov G. E. Scuseria Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals J. Chem. Phys. 2006 125 224106
56. K. T. Butler J. M. Frost A. Walsh Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited Energy Environ. Sci. 2015 8 838 848
57. Y.-Y. Sun J. Shi J. Lian W. Gao M. L. Agiorgousis P. Zhang S. Zhang Discovering Lead-Free Perovskite Solar Materials with a Split-Anion Approach Nanoscale 2015 10.1039/C5NR04310G
58. R. Dronskowski P. E. Bloechl Crystal Orbital Hamilton Populations (COHP): Energy-Resolved Visualization of Chemical Bonding in Solids Based on Density-Functional Calculations J. Phys. Chem. 1993 97 8617 8624
59. S. Maintz V. L. Deringer A. L. Tchougréeff R. Dronskowski Analytic Projection from Plane-Wave and Paw Wavefunctions and Application to Chemical-Bonding Analysis in Solids J. Comput. Chem. 2013 34 2557 2567
60. R. X. Yang K. T. Butler A. Walsh Assessment of Hybrid Organic-Inorganic Antimony Sulfides for Earth-Abundant Photovoltaic Applications J. Phys. Chem. Lett. 2015 6 5009 5014
61. A. Walsh K. T. Butler Prediction of Electron Energies in Metal Oxides Acc. Chem. Res. 2013 47 364 372
62. L. A. Burton A. Walsh Band Alignment in SnS Thin-Film Solar Cells: Possible Origin of the Low Conversion Efficiency Appl. Phys. Lett. 2013 102 132111
63. 3: Implications for Main-Group Halide Perovskite Photovoltaics J. Mater. Chem. C 2014 118 27721 27727
64. https://www.github.com/SMTG-UCL/BiChI, accessed: 2015-11-12
65. S.-A. Park M.-Y. Kim J.-Y. Lim B.-S. Park J.-D. Koh W.-T. Kim Optical Properties of Undoped and V-Doped VA-VIA-VIIA Single Crystals Phys. Status Solidi B 1995 187 253 260
66. S.-C. Hyun Y.-G. Kim M.-Y. Kim J.-D. Koh B.-S. Park W.-T. Kim Optical Properties of Undoped and Chromium-Doped VA-VIA-VIIA Single Crystals J. Mater. Sci. 1995 30 6113 6117
67. J. Dunitz L. Orgel Stereochemistry of Ionic Solids Adv. Inorg. Chem. Radiochem. 1960 2 1 60
68. L. Orgel 769. The Stereochemistry of B Subgroup Metals. Part II. The Inert Pair J. Chem. Soc. 1959 3815 3819
69. A. Walsh G. W. Watson The Origin of the Stereochemically Active Pb(ii) Lone Pair: DFT Calculations on PbO and PbS J. Solid State Chem. 2005 178 1422 1428
70. 2 Chalcopyrite Semiconductor Phys. Rev. B: Condens. Matter Mater. Phys. 1998 57 9642
71. A. Zakutayev C. M. Caskey A. N. Fioretti D. S. Ginley J. Vidal V. Stevanovic E. Tea S. Lany Defect Tolerant Semiconductors for Solar Energy Conversion J. Phys. Chem. Lett. 2014 5 1117 1125
72. A. Walsh G. W. Watson Influence of the Anion On Lone Pair Formation in Sn(ii) Monochalcogenides: A DFT Study J. Phys. Chem. B 2005 109 18868 18875
73. 3: A Combined Ab Initio and X-ray Spectroscopy Study Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 235104
74. U. Waghmare N. Spaldin H. Kandpal R. Seshadri First-Principles Indicators of Metallicity and Cation Off-Centricity in the IV-VI Rocksalt Chalcogenides of Divalent Ge, Sn, and Pb Phys. Rev. B: Condens. Matter Mater. Phys. 2003 67 125111
75. A. Walsh G. W. Watson Polymorphism in Bismuth Stannate: A First-Principles Study Chem. Mater. 2007 19 5158 5164
76. 3 Acta Crystallogr., Sect. B: Struct. Sci. 1974 30 458 461
77. O. Micic Z. Li G. Mills J. Sullivan D. Meisel Formation of Small Particles of Lead Iodide, Mercuric Iodide, and Bismuth Iodide Layered Semiconductors J. Phys. Chem. 1987 91 6221 6229
78. 3 Thermoelectric Material Mater. Res. Bull. 2013 48 1984 1988
79. A. Walsh D. O. Scanlon S. Chen X. Gong S.-H. Wei Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites Angew. Chem. 2015 127 1811 1814
80. R. H. Bube, Photoelectronic Properties of Semiconductors, Cambridge University Press, 1992
81. M. Cardona and Y. Y. Peter, Fundamentals of Semiconductors, Springer, 2005
82. J. M. Frost K. T. Butler A. Walsh Molecular Ferroelectric Contributions to Anomalous Hysteresis in Hybrid Perovskite Solar Cells APL Mater. 2014 2 081506
83. 4 Thin Films Semicond. Sci. Technol. 2009 24 105013
84. G. Allan C. Delerue M. Lannoo E. Martin Hydrogenic Impurity Levels, Dielectric Constant, and Coulomb Charging Effects in Silicon Crystallites Phys. Rev. B: Condens. Matter Mater. Phys. 1995 52 11982
85. 2 Solar Cells Using CuSCN As Hole Transporter J. Mater. Chem. C 2011 116 1579 1587
86. X. Chao C. Lei Y. Hongchun Study on the Synthesis, Characterization of p-CuSCN/n-Si Heterojunction Open Mater. Sci. J. 2013 7 29 32
87. M. Inbasekaran E. Woo W. Wu M. Bernius L. Wujkowski Fluorene Homopolymers and Copolymers Synth. Met. 2000 111 397 401
88. M. Helander M. Greiner Z. Wang W. Tang Z. Lu Work Function of Fluorine Doped Tin Oxide J. Vac. Sci. Technol., A 2011 29 011019
89. 3 Heterojunction Determined By X-Ray Photoelectron Spectroscopy J. Appl. Phys. 2011 110 073712
90. B. Höffling A. Schleife C. Rödl F. Bechstedt Band Discontinuities at Si-TCO Interfaces from Quasiparticle Calculations: Comparison of Two Alignment Approaches Phys. Rev. B: Condens. Matter Mater. Phys. 2012 85 035305
91. W. Jaegermann A. Klein T. Mayer Interface Engineering of Inorganic Thin-Film Solar Cells-Materials-Science Challenges for Advanced Physical Concepts Adv. Mater. 2009 21 4196 4206
92. Z. Chen W. Peng K. Zhang J. Zhang X. Yang Y. Numata L. Han Band Alignment By Ternary Crystalline Potential-Tuning Interlayer for Efficient Electron Injection in Quantum Dot-Sensitized Solar Cells J. Mater. Chem. A 2014 2 7004 7014
93. 1-x Nanocrystal Solar Cells ACS Nano 2012 6 5995 6004
94. 4 Alloys for Thin Film Solar Cells Phys. Rev. B: Condens. Matter Mater. Phys. 2011 83 125201
95. 2 for Improved Transparent Conducting Ability in Photovoltaics J. Mater. Chem. C 2016 10.1039/C5TC04089B