The Amsterdam Modeling Suite, and in particular the molecular DFT module ADF, has been frequently used to model molecular properties for organic electronics, such as absorption, phosphorescence, charge mobility, and charge generation. The list below is a limited selection of publications using ADF.
OLED phosphors, TADF
J.-U. Kim et al., Nanosecond-time-scale delayed fluorescence molecule for deep-blue OLEDs with small efficiency rolloff, Nat Commun 11, 1765 (2020).
K. H. Lee et al., An excited state managing molecular design platform of blue thermally activated delayed fluorescence emitters by π-linker engineering, J. Mater. Chem. C 8, 1736 (2020)
S. Kang et al. The key role of acceptor moieties on the structural and the electronic properties of thermally activated delayed fluorescence emitters in excited states: A computational study, Organic Electronics, 78, 105595 (2020)
T. H. Kwon et al., A Novel Design Strategy for Suppressing Efficiency Roll-Off of Blue Thermally Activated Delayed Fluorescence Molecules through Donor–Acceptor Interlocking by C–C Bonds, Nanomaterials 9, 1735 (2019)
H. Han and E.-G. Kim, Dielectric Effects on Charge-Transfer and Local Excited States in Organic Persistent Room-Temperature Phosphorescence, Chem. Mater. 31, 6925 (2019) – see also highlight.
Y. Luo et al., Influence of restricted rotation of small-sized substituent on phosphorescence efficiency for Pt(II) complexes: A theoretical investigation, Organic Electronics 61, 25 (2018)
Z.-M. Su et al., Investigation on the effect of connected bridge on thermally activated delayed fluorescence property for DCBPy emitter, Dyes & Pigments 145, 277 (2017)
Bredas et al., Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States, J. Am. Chem. Soc. 139, 4042−4051 (2017)
Powell, BJ, Theories of phosphorescence in organo-transition metal complexes – From relativistic effects to simple models and design principles for organic light-emitting diodes, Coord. Chem. Rev. 295, 46, (2015)
Luo, YF, Exploration of phosphorescent platinum(II) complexes functionalized by distinct main-group units to search for highly efficient blue emitters applied in organic light-emitting diodes: A theoretical study, Inorg. Chim. Acta 435, 109, (2015)
Y. Wu et al., Theoretical study and design of multifunctional phosphorescent platinum(II) complexes containing triarylboron moieties for efficient OLED emitters, Phys. Chem. Chem. Phys. 17, 2438 (2015).
E. Y-T. Li et al., Semi-quantitative assessment of the intersystem crossing rate: an extension of the El-Sayed rule to the emissive transition metal complexes, Phys. Chem. Chem. Phys. 16, 26184 (2014). See also highlight.
Mori, K., et al. Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling, Phys. Chem. Chem. Phys. 16, 14523, (2014)
J. M. Younker and K. D. Dobbs, Correlating Experimental Photophysical Properties of Iridium(III) Complexes to Spin-Orbit Coupled TDDFT Predictions, J. Phys. Chem. C 117, 25714-25723 (2013). See also Highlight.
A. R. G. Smith et al. Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic TDDFT Inorg. Chem., 51, 2821-2831 (2012).
A. R. G. Smith et al., Relativistic effects in a phosphorescent Ir(III) complex, Phys. Rev. B 83, 041105(R) (2011).
H. Sasabe et al., High-Efficiency Blue and White OLEDs Incorporating a Blue Iridium Carbene Complex, Adv. Mater., 22, 5003-5007 (2010).
H. Chung et al., Rotator side chains trigger cooperative transition for shape and function memory effect in organic semiconductors, Nature Comm. 9:278 (2018)
M. Chen et al., A Unique Blend of 2-Fluorenyl-2-anthracene and 2-Anthryl-2-anthracence Showing White Emission and High Charge Mobility, Angew. Chem. 129, 740 (2017)
M. Era et al., PbBr-Based Layered Perovskite Organic–Inorganic Superlattice Having Carbazole Chromophore; Hole-Mobility and Quantum Mechanical Calculation, J. Nanosci. Nanotechnol. 16, 3159 (2016)
A. Liess et al., Single-crystal field-effect transistors of a highly dipolar merocyanine dye, Mater. Horiz. 3, 72 (2016)
Zhang, SF, Rational design of bio-inspired high-performance ambipolar organic semiconductor materials based on indigo and its derivatives, Org. Electron., 24, 12, (2015)
Ramos, P, Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions, J. Phys. Chem. B, 119, 7541, (2015)
Priyanka, B, Toward Designing Efficient Multifunctional Bipolar Molecules: DFT Study of Hole and Electron Mobilities of 1,3,4-Oxadiazole Derivatives, J. Phys. Chem. C, 119, 12251, (2015)
L. Liu et al., Electron transport via phenyl-perfluorophenyl interaction in crystals of fluorine-substituted dibenzalacetones RSC Adv. 4, 50188-50194 (2014).
P. Ramos and M. Pavanello, Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems J. Chem. Theory Comput. 10, 2546-2556 (2014). See also Highlight.
Y.-A. Duan et al., Theoretical studies on the hole transport property of tetrathienoarene derivatives: The influence of the position of sulfur atom, substituent and π-conjugated core, Organic Electronics 15, 602-613 (2014).
M. Pavanello, T. van Voorhis, L. Visscher, and J. Neugebauer, An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings,J. Chem. Phys. 138, 054101 (2013).
A. A. Kocherzhenko et al., Effects of the Environment on Charge Transport in Molecular Wires, J. Phys. Chem. C. 116 25213-25225 (2012).
T. Hatakeyama et al., Azaboradibenzohelicene: Carrier Inversion Induced by Helical Homochirality, J. Am. Chem. Soc. 134, 19600-19603 (2012).
M. Pavanello and J. Neugebauer, Modelling charge transfer reactions with the frozen density embedding formalism, J. Chem. Phys. 135, 234103 (2011).
S.-H. Wen et al., First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors J. Phys. Chem. B 113, 8813-8819 (2009).
J. J. Kwiatkowski et al., Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq3), Phys. Chem. Chem. Phys. 10, 1852-1858 (2008).
Photovoltaics and dye-sensitized solar cells
D. J. Kubicki, M. Grätzel, L. Emsley, and co-workers (see highlight on these 4 articles on NMR for perovskites) Phase Segregation in Cs-, Rb- and K-Doped Mixed-Cation (MA)x(FA)1–xPbI3 Hybrid Perovskites from Solid-State NMR J. Am. Chem. Soc. 139, 14173 (2017); Phase Segregation in Potassium-Doped Lead Halide Perovskites from 39K Solid-State NMR at 21.1 T. J. Am. Chem. Soc. 1408, 7232 (2018); Formation of Stable Mixed Guanidinium-Methylammonium Phases with Exceptionally Long Carrier Lifetimes for High-Efficiency Lead Iodide-Based Perovskite Photovoltaics, J. Am. Chem. Soc. 140, 3345 (2018); Europium-Doped CsPbI2Br for Stable and Highly Efficient Inorganic Perovskite Solar Cells. Joule 3, 205 (2019).
C. Borghesi, The nature of the lead-iodine bond in PbI2: A case study for the modelling of lead halide perovskites, Comput. Theor. Chem. 1164, 112558 (2019)
E. Radichi, Understanding the Solution Chemistry of Lead Halide Perovskites Precursors, ACS Appl. Energy Mater. 2, 3400 (2019)
M. G. Goesten and Roald Hoffmann, Mirrors of Bonding in Metal Halide Perovskites, J. Am. Chem. Soc. 140, 12996-13010 (2018) – see highlight
W.-J. Chie et al., Optimizing thienothiophene chain lengths of D–p–D hole transport materials in perovskite solar cells for improving energy levels and hole mobility, J. Mater. Chem. C 5, 10055 (2017)
J. P. Martínez, et al., Effects of Dispersion Forces on Structure and Photoinduced Charge Separation in Organic Photovoltaics, J. Phys. Chem. C 121, 20134 (2017) – see also news item
M. Barrera et al., On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes, J. Molecular Model. 22:118 (2016)
U. Mehmood et al., Theoretical study of benzene/thiophene based photosensitizers for dye sensitized solar cells (DSSCs), Dyes and Pigments 118, 152 (2015)
A. Solovyeva, M. Pavanello, and J. Neugebauer, Describing long-range charge-separation processes with subsystem density-functional theory J. Chem. Phys., 140, 164103 (2014). See also Highlight.
E. Ronca, F. de Angelis, and S. Fantacci, TDDFT Modeling of Spin-Orbit Coupling in Ru and Os Solar Cell Sensitizers, J. Phys. Chem. C 118, 17067-17078 (2014).
S. Fantacci, E. Ronca, and F. de Angelis, Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells, J. Phys. Chem. Lett. 5, 375-380 (2014)
D. Jolly et al., A Robust Organic Dye for Dye Sensitized Solar Cells Based on Iodine/Iodide Electrolytes Combining High Efficiency and Outstanding Stability, Scientific Reports4, 4033 (2014)
B.M. Savoie et al., Unequal Partnership: Asymmetric Roles of Polymeric Donor and Fullerene Acceptor in Generating Free Charge J. Am. Chem. Soc. 138, 2876-2884 (2014)
N. Renaud, P. A. Sherratt, M. A. Ratner, Mapping the Relation between Stacking Geometries and Singlet Fission Yield in a Class of Organic Crystals J. Phys. Chem. Lett. 4, 1065-1069 (2013)
S.-H. Choi et al., Amorphous Zinc Stannate (Zn2SnO4) Nanofibers Networks as Photoelectrodes for Organic Dye-Sensitized Solar Cells Adv. Funct. Mater. 1-10 (2013)
J. Wang et al., Theoretical studies on organoimido-substituted hexamolybdates dyes for dye-sensitized solar cells (DSSC) Dyes and Pigments 99, 440-446 (2013)
X. Zarate et al., Theoretical Study of Sensitizer Candidates for Dye-Sensitized Solar Cells: Peripheral Substituted Dizinc Pyrazinoporphyrazine-Phthalocyanine Complexes J. Phys. Chem. A 117, 430-438 (2013).
C. König and J. Neugebauer, Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs. Pseudo Exchange Effects, J. Phys. Chem. B 117, 3480 (2013).
C. König et al., Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation, J. Chem. Phys.138, 034104 (2013).
P. S. Johnson et al., Electronic structure of Fe- vs. Ru-based dye molecules, J. Chem. Phys. 138, 044709 (2013)
A. M. Asaduzzaman and G. Schreckenbach, Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell. Phys. Chem. Chem. Phys., 13, 15148 (2011).
F. Gajardo et al., Influence of the Nature of the Absorption Band on he Potential Performance of High Molar Extinction Coefficient Ruthenium(II) Polypyridinic Complexes As Dyes for Sensitized Solar Cells. Inorg. Chem. 50, 5910-5924 (2011).