Multi-Scale Modeling of Bulk Heterojunctions for Organic Photovoltaic Applications

Dantanarayana, Varuni; Huang, David M.; Staton, Jennifer A.; Moulé, Adam J.; Faller, Roland

doi:10.5772/26068

Cited by 4 publications

(3 citation statements)

References 138 publications

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“…Computer simulations are potentially valuable tools to complement experiments to fill the gap between the fabrication protocols and device performance of SM OPVs. , Ab initio calculations are powerful tools in determining the electronic properties such as the HOMO LUMO levels. However, the system size that ab initio calculations can handle is limited to a single molecule or a few small molecules, which is too small for investigating the three-dimensional BHJ layer morphology.…”

Section: Introductionmentioning

confidence: 99%

Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells

Lee

Pao

2016

ACS Appl. Mater. Interfaces

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Solution-processed small-molecule organic solar cells are a promising renewable energy source because of their low production cost, mechanical flexibility, and light weight relative to their pure inorganic counterparts. In this work, we developed a coarse-grained (CG) Gay-Berne ellipsoid molecular simulation model based on atomistic trajectories from all-atom molecular dynamics simulations of smaller system sizes to systematically study the nanomorphology of the SMDPPEH/PCBM/solvent ternary blend during solution processing, including the blade-coating process by applying external shear to the solution. With the significantly reduced overall system degrees of freedom and computational acceleration from GPU, we were able to go well beyond the limitation of conventional all-atom molecular simulations with a system size on the order of hundreds of nanometers with mesoscale molecular detail. Our simulations indicate that, similar to polymer solar cells, the optimal blending ratio in small-molecule organic solar cells must provide the highest specific interfacial area for efficient exciton dissociation, while retaining balanced hole/electron transport pathway percolation. We also reveal that blade-coating processes have a significant impact on nanomorphology. For given donor/acceptor blending ratios, applying an external shear force can effectively promote donor/acceptor phase segregation and stacking in the SMDPPEH domains. The present study demonstrated the capability of an ellipsoid-based coarse-grained model for studying the nanomorphology evolution of small-molecule organic solar cells during solution processing/blade-coating and provided links between fabrication protocols and device nanomorphologies.

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Section: Introductionmentioning

confidence: 99%

Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells

Lee

Pao

2016

ACS Appl. Mater. Interfaces

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“…This section reviews applications of computer simulations to elucidate the microstructure and assembly of organic semiconductor interfaces. Since most of the computer-simulation techniques discussed in this section and their general use to study organic-semiconductor morphology has previously been comprehensively reviewed previously [29,126,127], the techniques themselves will only briefly be described here, with the focus being on applications that clarify the role of interface anisotropy.…”

Section: Modeling Organic Semiconductor Interfacesmentioning

confidence: 99%

The interplay of interfaces, supramolecular assembly, and electronics in organic semiconductors

Boehm¹,

Nguyễn²,

Huang³

2019

J. Phys.: Condens. Matter

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After acceptance, each Named Author of an article to be published/published on a subscription basis may:Unless otherwise stated, any reference below to an Embargo Period is a reference to a period of 12 months from the Date of Publication.3. Post the Accepted Manuscript to an institutional repository or subject repository (in both cases ONLY where noncommercial) after the Embargo Period under a CC BY-NC-ND licence, provided that all terms of the licence are adhered to, and any copyright notice and any cover sheet applied by IOP is not deleted or modified. The above should satisfy the requirements of research funders for 'green open access', such as the

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“…Organic semiconductors (OSCs) are a class of materials that have been at the forefront of new optoelectronic devices, including organic photovoltaic cells (OPV), organic field-effect transistors (OFET), organic light-emitting diodes (OLEDs), biosensors, and nanoscale molecular electronics. − OSCs are advantageous because they are lightweight, biodegradable, and strong but flexible (wearable) with mechanical properties similar to plastics. Furthermore, devices can be fabricated easily and at low cost over large areas via high-throughput solution deposition techniques such as inkjet printing and roll-to-roll printing, which are more ecologically friendly and more economical than typical inorganic semiconductor fabrication methods. − Charge mobility (μ) is one of the most important performance metrics used to assess OSCs.…”

Section: Introductionmentioning

confidence: 99%

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

Dantanarayana

Nematiaram

Vong

et al. 2020

J. Chem. Theory Comput.

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Charge mobility of crystalline organic semiconductors (OSC) is limited by local dynamic disorder. Recently, the charge mobility for several high mobility OSCs, including TIPS-pentacene, were accurately predicted from a density functional theory (DFT) simulation constrained by the crystal structure and the inelastic neutron scattering spectrum, which provide direct measures of the structure and the dynamic disorder in the length scale and energy range of interest. However, the computational expense required for calculating all of the atomic and molecular forces is prohibitive. Here we demonstrate the use of density functional tight binding (DFTB), a semiempirical quantum mechanical method that is 2 to 3 orders of magnitude more efficient than DFT. We show that force matching a many-body interaction potential to DFT derived forces yields highly accurate DFTB models capable of reproducing the low-frequency intricacies of experimental inelastic neutron scattering (INS) spectra and accurately predicting charge mobility. We subsequently predicted charge mobilities from our DFTB model of a number of previously unstudied structural analogues to TIPS-pentacene using dynamic disorder from DFTB and transient localization theory. The approach we establish here could provide a truly rapid simulation pathway for accurate materials properties prediction, in our vision applied to new OSCs with tailored properties.

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Multi-Scale Modeling of Bulk Heterojunctions for Organic Photovoltaic Applications

Cited by 4 publications

References 138 publications

Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells

Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells

The interplay of interfaces, supramolecular assembly, and electronics in organic semiconductors

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

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