Computational screening of organic polymer dielectrics for novel accelerator technologies
| Autor: | Eric M. Weis, Ethan M. Walker, Evgenya I. Simakov, Robert D. Gilbertson, Ghanshyam Pilania, Ross E. Muenchausen |
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| Rok vydání: | 2018 |
| Předmět: |
Band gap
lcsh:Medicine Physics::Optics Nanotechnology 02 engineering and technology Dielectric Electronic structure 01 natural sciences Article law.invention Condensed Matter::Materials Science law 0103 physical sciences lcsh:Science 010306 general physics Photonic crystal chemistry.chemical_classification Multidisciplinary lcsh:R Particle accelerator Polymer 021001 nanoscience & nanotechnology chemistry lcsh:Q Dielectric loss Density functional theory 0210 nano-technology |
| Zdroj: | Scientific Reports Scientific Reports, Vol 8, Iss 1, Pp 1-11 (2018) |
| ISSN: | 2045-2322 |
| Popis: | The use of infrared lasers to power accelerating dielectric structures is a developing area of research. Within this technology, the choice of the dielectric material forming the accelerating structures, such as the photonic band gap (PBG) structures, is dictated by a range of interrelated factors including their dielectric and optical properties, amenability to photo-polymerization, thermochemical stability and other target performance metrics of the particle accelerator. In this direction, electronic structure theory aided computational screening and design of dielectric materials can play a key role in identifying potential candidate materials with the targeted functionalities to guide experimental synthetic efforts. In an attempt to systematically understand the role of chemistry in controlling the electronic structure and dielectric properties of organic polymeric materials, here we employ empirical screening and density functional theory (DFT) computations, as a part of our multi-step hierarchal screening strategy. Our DFT based analysis focused on the bandgap, dielectric permittivity, and frequency-dependent dielectric losses due to lattice absorption as key properties to down-select promising polymer motifs. In addition to the specific application of dielectric laser acceleration, the general methodology presented here is deemed to be valuable in the design of new insulators with an attractive combination of dielectric properties. |
| Databáze: | OpenAIRE |
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