Abstract
We critically review simulation approaches developed to study organic solar cells, light emitting diodes, and field effect transistors. Special attention is paid to multiscale techniques. In particular, we discuss how to parametrize coarse-grained models for morphology and charge transport simulations, to account for finite-size effects, and to treat long-range interactions in small systems.
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References
Abe M, Mori T, Osaka I, Sugimoto K, Takimiya K (2015) Thermally, operationally, and environmentally stable organic thin-film transistors based on Bis[1]benzothieno[2,3-d:2’,3’-d’]naphtho[2,3-b:6,7-b’]dithiophene derivatives: effective synthesis, electronic structures, and structure–property relationship. Chem Mater 27(14):5049–5057. https://doi.org/10.1021/acs.chemmater.5b01608
Athanasopoulos S, Kirkpatrick J, Martínez D, Frost JM, Foden CM, Walker AB, Nelson J (2007) Predictive study of charge transport in disordered semiconducting polymers. Nano Lett 7(6):1785–1788. https://doi.org/10.1021/nl0708718
Bässler H (1993) Charge transport in disordered organic photoconductors: a Monte Carlo simulation study. Physica Status Solidi (b) 175(1):15–56. https://doi.org/10.1002/pssb.2221750102
Baumeier B, Stenzel O, Poelking C, Andrienko D, Schmidt V (2012) Stochastic modeling of molecular charge transport networks. Phys Rev B 86(18):184202. https://doi.org/10.1103/PhysRevB.86.184202
Borsenberger P, Pautmeier L, Bässler H (1991) Charge transport in disordered molecular solids. J Chem Phys 94(8):5447. https://doi.org/10.1063/1.460506, http://link.aip.org/link/JCPSA6/v94/i8/p5447/s1&Agg=doi
Borsenberger P, Pautmeier L, Bässler H (1992) Nondispersive-to-dispersive charge-transport transition in disordered molecular solids. Phys Rev B 46(19):12145–12153. https://doi.org/10.1103/PhysRevB.46.12145, http://prb.aps.org/abstract/PRB/v46/i19/p12145_1
Borsenberger PM, Magin EH, Van Auweraer MD, De Schryver FC (1993) The role of disorder on charge transport in molecularly doped polymers and related materials. Physica Status Solidi (a) 140(1):9–47. https://doi.org/10.1002/pssa.2211400102, http://onlinelibrary.wiley.com/doi/10.1002/pssa.2211400102/abstract
Brereton T, Stenzel O, Baumeier B, Andrienko D, Schmidt V, Kroese D (2014) Efficient simulation of Markov Chains using segmentation. Methodol Comput Appl Probab 16(2):465–484. https://doi.org/10.1007/s11009-013-9327-x
Cottaar J, Koster LJA, Coehoorn R, Bobbert PA (2011) Scaling theory for percolative charge transport in disordered molecular semiconductors. Phys Rev Lett 107(13):136601. https://doi.org/10.1103/PhysRevLett.107.136601
D’Avino G, Muccioli L, Castet F, Poelking C, Andrienko D, Soos ZG, Jérôme Cornil, Beljonne D (2016) Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics. J Phys Condens Matter 28(43):433002. https://doi.org/10.1088/0953-8984/28/43/433002, http://stacks.iop.org/0953-8984/28/i=43/a=433002
Derrida B (1983) Velocity and diffusion constant of a periodic one-dimensional hopping model. J Stat Phys 31(3):433–450. https://doi.org/10.1007/BF01019492
Ebata H, Izawa T, Miyazaki E, Takimiya K, Ikeda M, Kuwabara H, Yui T (2007) Highly soluble [1]Benzothieno[3,2-b]benzothiophene (BTBT) derivatives for high-performance, solution-processed organic field-effect transistors. J Am Chem Soc 129(51):15732–15733. https://doi.org/10.1021/ja074841i
Ewald PP (1921) Die Berechnung optischer und elektrostatischer Gitterpotentiale. Annalen der Physik 369(3):253–287. https://doi.org/10.1002/andp.19213690304
Fitzner R, Reinold E, Mishra A, Mena-Osteritz E, Ziehlke H, Körner C, Leo K, Riede M, Weil M, Tsaryova O, Weiß A, Uhrich C, Pfeiffer M, Bäuerle P (2011) Dicyanovinyl–Substituted Oligothiophenes: structure-property relationships and application in vacuum-processed small molecule organic solar cells. Adv Funct Mater 21(5):897–910. https://doi.org/10.1002/adfm.201001639
Freire JA, Tonezer C (2009) Density of states and energetic correlation in disordered molecular systems due to induced dipoles. J Chem Phys 130(13):134901. https://doi.org/10.1063/1.3090482
Kirkpatrick J, Marcon V, Nelson J, Kremer K, Andrienko D (2007) Charge mobility of discotic mesophases: a multiscale quantum and classical study. Phys Rev Lett 98(22):227402. https://doi.org/10.1103/PhysRevLett.98.227402
Knapp E, Häusermann R, Schwarzenbach HU, Ruhstaller B (2010) Numerical simulation of charge transport in disordered organic semiconductor devices. J Appl Phys 108(5):054504. https://doi.org/10.1063/1.3475505
Kordt P, Andrienko D (2016) Modeling of spatially correlated energetic disorder in organic semiconductors. J Chem Theory Comput 12(1):36–40. https://doi.org/10.1021/acs.jctc.5b00764
Kordt P, Stenzel O, Baumeier B, Schmidt V, Andrienko D (2014) Parametrization of extended Gaussian disorder models from microscopic charge transport simulations. J Chem Theory Comput 10(6):2508–2513. https://doi.org/10.1021/ct500269r
Kordt P, van der Holst JJM, Al Helwi M, Kowalsky W, May F, Badinski A, Lennartz C, Andrienko D (2015a) Modeling of organic light emitting diodes: from molecular to device properties. Adv Funct Mater 25(13):1955–1971. https://doi.org/10.1002/adfm.201403004
Kordt P, Stodtmann S, Badinski A, Helwi MA, Lennartz C, Andrienko D (2015b) Parameter-free continuous drift–diffusion models of amorphous organic semiconductors. Phys Chem Chem Phys 17(35):22778–22783. https://doi.org/10.1039/C5CP03605D, http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp03605d
Kordt P, Speck T, Andrienko D (2016) Finite-size scaling of charge carrier mobility in disordered organic semiconductors. Phys Rev B 94:014208. https://doi.org/10.1103/PhysRevB.94.014208
Lukyanov A, Andrienko D (2010) Extracting nondispersive charge carrier mobilities of organic semiconductors from simulations of small systems. Phys Rev B 82(19):193202. https://doi.org/10.1103/PhysRevB.82.193202
Lyubartsev AP, Laaksonen A (1995) Calculation of effective interaction potentials from radial distribution functions: a reverse Monte Carlo approach. Phys Rev E 52(4):3730–3737. https://doi.org/10.1103/PhysRevE.52.3730
May F, Al-Helwi M, Baumeier B, Kowalsky W, Fuchs E, Lennartz C, Andrienko D (2012a) Design rules for charge-transport efficient host materials for phosphorescent organic light-emitting diodes. J Am Chem Soc 134(33):13818–13822. https://doi.org/10.1021/ja305310r
May F, Baumeier B, Lennartz C, Andrienko D (2012b) Can lattice models predict the density of states of amorphous organic semiconductors? Phys Rev Lett 109(13):136401. https://doi.org/10.1103/PhysRevLett.109.136401
Murtola T, Bunker A, Vattulainen I, Deserno M, Karttunen M (2009) Multiscale modeling of emergent materials: biological and soft matter. Phys Chem Chem Phys 11(12):1869–1892. https://doi.org/10.1039/B818051B, http://pubs.rsc.org/en/content/articlelanding/2009/cp/b818051b
Nelson J, Kwiatkowski JJ, Kirkpatrick J, Frost JM (2009) Modeling charge transport in organic photovoltaic materials. Acc Chem Res 42(11):1768–1778. https://doi.org/10.1021/ar900119f
Novikov SV, Dunlap DH, Kenkre VM, Parris PE, Vannikov AV (1998) Essential role of correlations in governing charge transport in disordered organic materials. Phys Rev Lett 81(20):4472–4475. https://doi.org/10.1103/PhysRevLett.81.4472
Pasveer WF, Cottaar J, Tanase C, Coehoorn R, Bobbert PA, Blom PWM, de Leeuw DM, Michels MAJ (2005) Unified description of charge-carrier mobilities in disordered semiconducting polymers. Phys Rev Lett 94(20):206601. https://doi.org/10.1103/PhysRevLett.94.206601
Poelking C, Andrienko D (2013) Effect of polymorphism, regioregularity and paracrystallinity on charge transport in poly(3-hexylthiophene) [P3ht] nanofibers. Macromolecules 46(22): 8941–8956. https://doi.org/10.1021/ma4015966
Poelking C, Andrienko D (2015) Design rules for organic donor-acceptor heterojunctions: pathway for charge splitting and detrapping. J Am Chem Soc 6320–6326. https://doi.org/10.1021/jacs.5b02130
Poelking C, Andrienko D (2016) Long-range embedding of molecular ions and excitations in a polarizable molecular environment. J Chem Theory Comput 12(9):4516–4523. https://doi.org/10.1021/acs.jctc.6b00599
Poelking C, Cho E, Malafeev A, Ivanov V, Kremer K, Risko C, Brédas JL, Andrienko D (2013) Characterization of charge-carrier transport in semicrystalline polymers: electronic couplings, site energies, and charge-carrier dynamics in poly(bithiophene-alt-thienothiophene) [PBTTT]. J Phys Chem C 117(4):1633–1640. https://doi.org/10.1021/jp311160y
Poelking C, Tietze M, Elschner C, Olthof S, Hertel D, Baumeier B, Würthner F, Meerholz K, Leo K, Andrienko D (2014) Impact of mesoscale order on open-circuit voltage in organic solar cells. Nat Mater 14(4):434–439. http://www.nature.com/doifinder/10.1038/nmat4167
Reith D, Pütz M, Müller-Plathe F (2003) Deriving effective mesoscale potentials from atomistic simulations. J Comput Chem 24(13):1624–1636. https://doi.org/10.1002/jcc.10307
Ren P, Ponder JW (2003) Polarizable atomic multipole water model for molecular mechanics simulation. J Phys Chem B 107(24):5933–5947. https://doi.org/10.1021/jp027815+
Rühle V, Junghans C, Lukyanov A, Kremer K, Andrienko D (2009) Versatile object-oriented toolkit for coarse-graining applications. J Chem Theory Comput 5(12):3211–3223. https://doi.org/10.1021/ct900369w
Rühle V, Lukyanov A, May F, Schrader M, Vehoff T, Kirkpatrick J, Baumeier B, Andrienko D (2011) Microscopic simulations of charge transport in disordered organic semiconductors. J Chem Theory Comput 7(10):3335–3345. https://doi.org/10.1021/ct200388s
Scher H, Montroll EW (1975) Anomalous transit-time dispersion in amorphous solids. Phys Rev B 12(6):2455–2477. https://doi.org/10.1103/PhysRevB.12.2455
Schrader M, Fitzner R, Hein M, Elschner C, Baumeier B, Leo K, Riede M, Bäuerle P, Andrienko D (2012a) Comparative study of microscopic charge dynamics in crystalline acceptor-substituted oligothiophenes. J Am Chem Soc 134(13):6052–6056. https://doi.org/10.1021/ja300851q
Schrader M, Körner C, Elschner C, Andrienko D (2012b) Charge transport in amorphous and smectic mesophases of dicyanovinyl-substituted oligothiophenes. J Mater Chem 22(41): 22258–22264. https://doi.org/10.1039/C2JM34837C, http://pubs.rsc.org/en/content/articlelanding/2012/jm/c2jm34837c
Schwarze M, Tress W, Beyer B, Gao F, Scholz R, Poelking C, Ortstein K, Günther AA, Kasemann D, Andrienko D, Leo K (2016) Band structure engineering in organic semiconductors. Science 352(6292):1446–1449. https://doi.org/10.1126/science.aaf0590, http://science.sciencemag.org/content/352/6292/1446
Seki K, Tachiya M (2001) Electric field dependence of charge mobility in energetically disordered materials: polaron aspects. Phys Rev B 65:014305. https://doi.org/10.1103/PhysRevB.65.014305
Smith ER (1981) Electrostatic energy in ionic crystals. Proc R Soc London A Math Phys Sci 375(1763):475–505
Soper AK (1996) Empirical potential Monte Carlo simulation of fluid structure. Chem Phys 202(2–3):295–306. https://doi.org/10.1016/0301-0104(95)00357-6, http://www.sciencedirect.com/science/article/pii/0301010495003576
Stenzel O, Hirsch C, Brereton T, Baumeier B, Andrienko D, Kroese D, Schmidt V (2014) A general framework for consistent estimation of charge transport properties via random walks in random environments. Multiscale Model Simul 12(3):1108–1134. https://doi.org/10.1137/130942504
Tschoep W, Kremer K, Batoulis J, Buerger T, Hahn O (1998) Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates. Acta Polym 49(2–3):61–74. https://doi.org/10.1002/(SICI)1521-4044(199802)49:2/3<61::AID-APOL61>3.0.CO;2-V
van der Holst JJM, van Oost FWA, Coehoorn R, Bobbert PA (2011) Monte Carlo study of charge transport in organic sandwich-type single-carrier devices: effects of Coulomb interactions. Phys Rev B 83(8):085206. https://doi.org/10.1103/PhysRevB.83.085206
Yimer Y, Bobbert P, Coehoorn R (2009) Charge transport in disordered organic host–guest systems: effects of carrier density and electric field. Synth Met 159(21–22):2399–2401. https://doi.org/10.1016/j.synthmet.2009.10.025, http://www.sciencedirect.com/science/article/pii/S037967790900544X
Acknowledgments
This work was supported in part by the BMBF grants MEDOS (FKZ 03EK3503B), MESOMERIE (FKZ 13N10723), and InterPhase (FKZ 13N13661). The project has received funding from the NMP-20-2014 – “Widening materials models” program under Grant Agreement No. 646259 (MOSTOPHOS). DFG is acknowledged for financial support through the collaborative research center TRR 146.
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Andrienko, D. (2020). Multiscale Concepts in Simulations of Organic Semiconductors. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_39
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