Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors
| العنوان: | Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors |
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| المؤلفون: | Angela Poschlad, Pascal Friederich, Velimir Meded, Gesa Lüdemann, Vadim Rodin, Reinhold F. Fink, Wolfgang Wenzel, Franz Symalla, Vera Stehr, Florian von Wrochem, Tobias Neumann, Ivan Kondov, Denis Danilov |
| المصدر: | Advanced functional materials, 26 (31), 5757-5763 |
| بيانات النشر: | Wiley, 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Organic electronics, Electron mobility, Materials science, Organic solar cell, DATA processing & computer science, Ab initio, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Biomaterials, Specific orbital energy, Organic semiconductor, Dipole, Chemical physics, Polarizability, Electrochemistry, ddc:004, 0210 nano-technology |
| الوصف: | Small-molecule organic semiconductors are used in a wide spectrum of applications, ranging from organic light emitting diodes to organic photovoltaics. However, the low carrier mobility severely limits their potential, e.g., for large area devices. A number of factors determine mobility, such as molecular packing, electronic structure, dipole moment, and polarizability. Presently, quantitative ab initio models to assess the influence of these molecule-dependent properties are lacking. Here, a multiscale model is presented, which provides an accurate prediction of experimental data over ten orders of magnitude in mobility, and allows for the decomposition of the carrier mobility into molecule-specific quantities. Molecule-specific quantitative measures are provided how two single molecule properties, the dependence of the orbital energy on conformation, and the dipole-induced polarization determine mobility for hole-transport materials. The availability of first-principles based models to compute key performance characteristics of organic semiconductors may enable in silico screening of numerous chemical compounds for the development of highly efficient optoelectronic devices. |
| وصف الملف: | application/pdf |
| تدمد: | 1616-301X 1057-9257 1099-0712 1616-3028 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86f3e1f75e1ee874cf1b78df591efbf2 https://doi.org/10.1002/adfm.201601807 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....86f3e1f75e1ee874cf1b78df591efbf2 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1616301X 10579257 10990712 16163028 |
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