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S. Colella, E. Mosconi, P. Fedeli, A. Listorti, Francesco Gazza, F. Orlandi, P. Ferro, T. Besagni, A. Rizzo, G. Calestani, G. Gigli, F. Angelis, R. Mosca (2013)
MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural PropertiesChemistry of Materials, 1667
Y. Hinuma, A. Grüneis, G. Kresse, F. Oba (2014)
Band alignment of semiconductors from density-functional theory and many-body perturbation theoryPhysical Review B, 90
S. Aharon, B. Cohen, L. Etgar (2014)
Hybrid Lead Halide Iodide and Lead Halide Bromide in Efficient Hole Conductor Free Perovskite Solar CellJournal of Physical Chemistry C, 118
N. Park (2013)
Organometal Perovskite Light Absorbers Toward a 20% Efficiency Low-Cost Solid-State Mesoscopic Solar CellJournal of Physical Chemistry Letters, 4
E. Mosconi, A. Amat, Md. Nazeeruddin, M. Grätzel, F. Angelis (2013)
First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic ApplicationsJournal of Physical Chemistry C, 117
P. Umari, E. Mosconi, F. Angelis (2014)
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell ApplicationsScientific Reports, 4
W. Yin, T. Shi, Yanfa Yan (2014)
Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorberApplied Physics Letters, 104
A. Kojima, K. Teshima, Y. Shirai, T. Miyasaka (2009)
Organometal halide perovskites as visible-light sensitizers for photovoltaic cells.Journal of the American Chemical Society, 131 17
G. Kresse, J. Furthmüller (1996)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.Physical review. B, Condensed matter, 54 16
J. Frost, K. Butler, F. Brivio, Christopher Hendon, Mark Schilfgaarde, A. Walsh (2014)
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar CellsNano Letters, 14
F. Brivio, A. Walker, A. Walsh (2013)
Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principlesAPL Materials, 1
A. Walsh, K. Butler (2014)
Prediction of electron energies in metal oxides.Accounts of chemical research, 47 2
F. Brivio, K. Butler, A. Walsh, M. Schilfgaarde (2014)
Electronic structure of hybrid halide perovskite photovoltaic absorbersBulletin of the American Physical Society
M. Payne, M. Teter, D. Allan, T. Arias, J. Joannopoulos (1992)
Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co
D. Weber (1978)
CH3NH3PbX3, ein Pb(II)-System mit kubischer Perowskitstruktur / CH3NH3PbX3, a Pb(II)-System with Cubic Perovskite StructureZeitschrift für Naturforschung B, 33
C. Catlow, Zhengxiao Guo, M. Miskufova, S. Shevlin, A. Smith, A. Sokol, A. Walsh, D. Wilson, S. Woodley (2010)
Advances in computational studies of energy materialsPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 368
Picozzi, Continenza, Freeman (1995)
Effects of epitaxial strain and ordering direction on the electronic properties of GaSb/InSb and InAs/InSb superlattices.Physical review. B, Condensed matter, 52 7
G. Kresse, D. Joubert (1999)
From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 59
Minsung Kim, Jino Im, A. Freeman, J. Ihm, Hosub Jin (2014)
Switchable S = 1/2 and J = 1/2 Rashba bands in ferroelectric halide perovskitesProceedings of the National Academy of Sciences, 111
J. Ihm, A. Zunger, M. Cohen (1979)
CORRIGENDUM: Momentum-space formalism for the total energy of solidsJournal of Physics C: Solid State Physics
C. Wehrenfennig, G. Eperon, M. Johnston, H. Snaith, L. Herz (2013)
High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide PerovskitesAdvanced Materials (Deerfield Beach, Fla.), 26
A. Walsh, J. Silva, S. Wei (2011)
Multi-component transparent conducting oxides: progress in materials modellingJournal of Physics: Condensed Matter, 23
A. Amat, E. Mosconi, Enrico Ronca, C. Quarti, P. Umari, Md. Nazeeruddin, M. Grätzel, F. Angelis (2014)
Cation-induced band-gap tuning in organohalide perovskites: interplay of spin-orbit coupling and octahedra tilting.Nano letters, 14 6
Jing Feng, B. Xiao (2014)
Crystal Structures, Optical Properties, and Effective Mass Tensors of CH3NH3PbX3 (X = I and Br) Phases Predicted from HSE06.The journal of physical chemistry letters, 5 7
A. Grüneis, G. Kresse, Y. Hinuma, F. Oba (2014)
Ionization potentials of solids: the importance of vertex corrections.Physical review letters, 112 9
I. Borriello, G. Cantele, D. Ninno (2008)
Ab initio investigation of hybrid organic-inorganic perovskites based on tin halidesPhysical Review B, 77
P. Docampo, Fabian Hanusch, S. Stranks, M. Döblinger, J. Feckl, M. Ehrensperger, N. Minar, M. Johnston, H. Snaith, T. Bein (2014)
Solution Deposition‐Conversion for Planar Heterojunction Mixed Halide Perovskite Solar CellsAdvanced Energy Materials, 4
H. Snaith (2013)
Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar CellsJournal of Physical Chemistry Letters, 4
J. Even, L. Pédesseau, J. Jancu, C. Katan (2013)
Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic ApplicationsJournal of Physical Chemistry Letters, 4
J. Im, Chang-Ryul Lee, Jin‐Wook Lee, Sang-Won Park, N. Park (2011)
6.5% efficient perovskite quantum-dot-sensitized solar cell.Nanoscale, 3 10
J. Perdew, A. Ruzsinszky, G. Csonka, Oleg Vydrov, G. Scuseria, L. Constantin, Xiaolan Zhou, K. Burke (2007)
Restoring the density-gradient expansion for exchange in solids and surfaces.Physical review letters, 100 13
Hui‐Seon Kim, Chang-Ryul Lee, J. Im, Ki-Beom Lee, T. Moehl, Arianna Marchioro, S. Moon, R. Humphry‐Baker, Jun‐Ho Yum, J. Moser, M. Grätzel, N. Park (2012)
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%Scientific Reports, 2
D. Scanlon, C. Dunnill, J. Buckeridge, S. Shevlin, A. Logsdail, S. Woodley, C. Catlow, Michael Powell, R. Palgrave, I. Parkin, G. Watson, T. Keal, P. Sherwood, A. Walsh, A. Sokol (2013)
Band alignment of rutile and anatase TiO₂.Nature materials, 12 9
M. Peressi, N. Binggeli, A. Baldereschi (1998)
Band engineering at interfaces : Theory and numerical experimentsJournal of Physics D, 31
K. Butler, Christopher Hendon, A. Walsh (2014)
Electronic Chemical Potentials of Porous Metal–Organic FrameworksJournal of the American Chemical Society, 136
M. Graetzel, R. Janssen, D. Mitzi, E. Sargent (2012)
Materials interface engineering for solution-processed photovoltaicsNature, 488
V. Krishnakumar, K. Ramamurthi, A. Klein, W. Jaegermann (2009)
Band alignment of differently treated TCO/CdS interfaceThin Solid Films, 517
A. Chua, N. Benedek, Lin Chen, M. Finnis, A. Sutton (2010)
A genetic algorithm for predicting the structures of interfaces in multicomponent systems.Nature materials, 9 5
J. Noh, S. Im, J. Heo, T. Mandal, S. Seok (2013)
Chemical management for colorful, efficient, and stable inorganic-organic hybrid nanostructured solar cells.Nano letters, 13 4
Yasemin Kutes, Linghan Ye, Yuanyuan Zhou, S. Pang, B. Huey, N. Padture (2014)
Direct Observation of Ferroelectric Domains in Solution-Processed CH3NH3PbI3 Perovskite Thin Films.The journal of physical chemistry letters, 5 19
Belén Suárez, Victoria González‐Pedro, T. Ripolles, Rafael Sánchez, L. Otero, I. Mora‐Seró (2014)
Recombination Study of Combined Halides (Cl, Br, I) Perovskite Solar Cells.The journal of physical chemistry letters, 5 10
J. Bosco, S. Demers, G. Kimball, N. Lewis, H. Atwater (2012)
Band alignment of epitaxial ZnS/Zn3P2 heterojunctionsJournal of Applied Physics, 112
K. Butler, J. Buckeridge, C. Catlow, A. Walsh (2014)
Crystal electron binding energy and surface work function control of tin dioxidePhysical Review B, 89
E. Edri, Saar Kirmayer, Michael Kulbak, G. Hodes, D. Cahen (2014)
Chloride Inclusion and Hole Transport Material Doping to Improve Methyl Ammonium Lead Bromide Perovskite-Based High Open-Circuit Voltage Solar Cells.The journal of physical chemistry letters, 5 3
David Payne, R. Egdell, Aron Walsh, Graeme Watson, Jinghua Guo, P. Glans, T. Learmonth, Kevin Smith (2006)
Electronic origins of structural distortions in post-transition metal oxides: experimental and theoretical evidence for a revision of the lone pair model.Physical review letters, 96 15
C. Walle, C. Walle, C. Walle, R. Martin (1987)
Theoretical study of band offsets at semiconductor interfaces.Physical review. B, Condensed matter, 35 15
J. Frost, K. Butler, A. Walsh (2014)
Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cellsAPL Materials, 2
P. Schulz, E. Edri, Saar Kirmayer, G. Hodes, D. Cahen, A. Kahn (2014)
Interface energetics in organo-metal halide perovskite-based photovoltaic cellsEnergy and Environmental Science, 7
The most studied material has been CH3NH3PbI3 (MAPI) as it has a band gap (ca. 1.6 eV) well matched for a single-junction solar cell configuration and it is more chemically robust than the SnII analogues. MA refers to the methylammonium (CH3NH3+) cation. The optical absorption onset is blue shifted (larger band gaps) for the isostructural bromide and chloride compounds, which makes them of interest for multi-junction and semi-transparent photovoltaic applications.17 In addition, PbCl2 is commonly used as a precursor to obtain the iodide, with the presence of secondary chloride phases a possibility. The inclusion of mixed halides in hybrid perovskite absorbers has been studied from several perspectives and offers control over several important characteristics of the materials and devices. Improved carrier lifetimes are obtained with the increased crystal quality associated with the presence of Cl, possibly through partial substitution of I in the lattice,18–20 which has been attributed to reduced bi-molecular recombination rates.21 Tuning of optical absorption spectra due to band gap modification has also been reported in several studies.8,17,20,22 The analogous bromide based devices display larger open circuit voltages23 and improved device lifetimes.20
Materials Horizons – Royal Society of Chemistry
Published: Feb 23, 2015
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