Design rules for high mobility xanthene-based hole transport materials† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc01491h

A set of design principles for high mobility xanthene-based organic hole transport materials are elucidated by combining multiple scales of theoretical chemistry (from virtual screening to bulk simulation) with experimental synthesis and characterization.

[1]  Pascal Friederich,et al.  Toward Design of Novel Materials for Organic Electronics , 2019, Advanced materials.

[2]  N. Martín,et al.  Hole transporting materials for perovskite solar cells: a chemical approach. , 2018, Chemical Society reviews.

[3]  Daniel P. Tabor,et al.  Precise Control of Thermal and Redox Properties of Organic Hole‐Transport Materials , 2018, Angewandte Chemie.

[4]  Maximilian Fleischer,et al.  Novel p-dopant toward highly efficient and stable perovskite solar cells , 2018 .

[5]  Pascal Friederich,et al.  Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility , 2017, Advanced materials.

[6]  Yuning Li,et al.  Recent progress in the development of n-type organic semiconductors for organic field effect transistors , 2017 .

[7]  A. Jen,et al.  Tailor-Making Low-Cost Spiro[fluorene-9,9′-xanthene]-Based 3D Oligomers for Perovskite Solar Cells , 2017 .

[8]  Guozheng Shi,et al.  Improved performance of inverted planar perovskite solar cells with F4-TCNQ doped PEDOT:PSS hole transport layers , 2017 .

[9]  D. Kabra,et al.  A review on triphenylamine (TPA) based organic hole transport materials (HTMs) for dye sensitized solar cells (DSSCs) and perovskite solar cells (PSCs): evolution and molecular engineering , 2017 .

[10]  Pascal Friederich,et al.  p-Doping of polystyrene polymers with attached functional side-groups from solution , 2017 .

[11]  K. Sopian,et al.  A review of organic small molecule-based hole-transporting materials for meso-structured organic-inorganic perovskite solar cells , 2016 .

[12]  Pascal Friederich,et al.  Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors , 2016 .

[13]  N. Robertson,et al.  SFX as a low-cost 'Spiro' hole-transport material for efficient perovskite solar cells† , 2016 .

[14]  M. Grätzel,et al.  A low-cost spiro[fluorene-9,9′-xanthene]-based hole transport material for highly efficient solid-state dye-sensitized solar cells and perovskite solar cells , 2016 .

[15]  Peng Gao,et al.  A molecularly engineered hole-transporting material for efficient perovskite solar cells , 2016, Nature Energy.

[16]  S. Zakeeruddin,et al.  A–D–A-type S,N-heteropentacene-based hole transport materials for dopant-free perovskite solar cells , 2015 .

[17]  Y. Qi,et al.  Substantial improvement of perovskite solar cells stability by pinhole-free hole transport layer with doping engineering , 2015, Scientific Reports.

[18]  Henry J Snaith,et al.  Metal-halide perovskites for photovoltaic and light-emitting devices. , 2015, Nature nanotechnology.

[19]  Pascal Friederich,et al.  Generalized effective-medium model for the carrier mobility in amorphous organic semiconductors , 2015 .

[20]  Licheng Sun,et al.  Phenoxazine‐Based Small Molecule Material for Efficient Perovskite Solar Cells and Bulk Heterojunction Organic Solar Cells , 2015 .

[21]  Pascal Friederich,et al.  QM/QM approach to model energy disorder in amorphous organic semiconductors. , 2015, Journal of chemical theory and computation.

[22]  Pascal Friederich,et al.  Ab Initio Treatment of Disorder Effects in Amorphous Organic Materials: Toward Parameter Free Materials Simulation. , 2014, Journal of chemical theory and computation.

[23]  Michael D. McGehee,et al.  Enhancing the hole-conductivity of spiro-OMeTAD without oxygen or lithium salts by using spiro(TFSI)₂ in perovskite and dye-sensitized solar cells. , 2014, Journal of the American Chemical Society.

[24]  B. Batlogg,et al.  High performance organic field-effect transistors with ultra-thin HfO2 gate insulator deposited directly onto the organic semiconductor , 2014 .

[25]  Timothy L. Kelly,et al.  Perovskite solar cells with a planar heterojunction structure prepared using room-temperature solution processing techniques , 2013, Nature Photonics.

[26]  Wolfgang Wenzel,et al.  Modeling disordered morphologies in organic semiconductors , 2013, J. Comput. Chem..

[27]  J. Teuscher,et al.  Lithium salts as "redox active" p-type dopants for organic semiconductors and their impact in solid-state dye-sensitized solar cells. , 2013, Physical chemistry chemical physics : PCCP.

[28]  J. Teuscher,et al.  Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites , 2012, Science.

[29]  Peng Gao,et al.  Mesoscopic CH3NH3PbI3/TiO2 heterojunction solar cells. , 2012, Journal of the American Chemical Society.

[30]  Kookheon Char,et al.  Hole transport materials with high glass transition temperatures for highly stable organic light-emitting diodes , 2012 .

[31]  Yongsheng Chen,et al.  Small molecules based on benzo[1,2-b:4,5-b']dithiophene unit for high-performance solution-processed organic solar cells. , 2012, Journal of the American Chemical Society.

[32]  N. Park,et al.  Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% , 2012, Scientific Reports.

[33]  Jan Genoe,et al.  Solar cells utilizing small molecular weight organic semiconductors , 2007 .

[34]  Michael Grätzel,et al.  Enhanced charge mobility in a molecular hole transporter via addition of redox inactive ionic dopant: Implication to dye-sensitized solar cells , 2006 .

[35]  F. Weigend,et al.  Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.

[36]  P. Blom,et al.  Unified description of charge-carrier mobilities in disordered semiconducting polymers. , 2005, Physical review letters.

[37]  Josef Salbeck,et al.  Solid-state dye-sensitized mesoporous TiO2 solar cells with high photon-to-electron conversion efficiencies , 1998, Nature.

[38]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[39]  R. N. Marks,et al.  Light-emitting diodes based on conjugated polymers , 1990, Nature.

[40]  T. Kelly,et al.  Improving the moisture stability of perovskite solar cells by using PMMA/P3HT based hole-transport layers , 2018 .

[41]  Y. Qi,et al.  Recent Advances in Spiro‐MeOTAD Hole Transport Material and Its Applications in Organic–Inorganic Halide Perovskite Solar Cells , 2018 .

[42]  M. S. Akhtar,et al.  Perovskite Solar Cells: Influence of Hole Transporting Materials on Power Conversion Efficiency. , 2016, ChemSusChem.

[43]  Jenny Nelson,et al.  Nondispersive hole transport in amorphous films of methoxy-spirofluorene-arylamine organic compound , 2003 .