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dc.contributor.authorKim, Jongtaek-
dc.contributor.authorLee, Seung-Heon-
dc.contributor.authorLee, Seung-Chul-
dc.contributor.authorJazbinsek, Mojca-
dc.contributor.authorMiyamoto, Katsuhiko-
dc.contributor.authorOmatsu, Takashige-
dc.contributor.authorLee, Yoon Sup-
dc.contributor.authorKwon, O-Pil-
dc.date.accessioned2018-09-18T14:28:41Z-
dc.date.available2018-09-18T14:28:41Z-
dc.date.issued2016-
dc.identifier.issn1932-7447de_CH
dc.identifier.issn1932-7455de_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/10795-
dc.description.abstractUnderstanding the origin of the phonon modes of highly efficient electro-optic crystals is very important for designing materials and for optimizing their photonic applications. Here we investigate the origin of phonon modes in the 0.1–15 THz range of the benchmark electro-optic OH1 (2-(3-(4-hydroxystyryl)-5,5-dimethylcyclohex-2-enylidene)malononitrile) crystal, which is interesting due to its large electro-optic coefficient and high THz-wave generation efficiency. The phonon modes (and vibrational absorption properties) of OH1 crystals are evaluated theoretically by periodic density functional theory and also experimentally by THz absorption spectroscopy. The theoretical calculations are well-matched with experimental results. The THz absorption properties are highly anisotropic; the amplitude of the vibrational absorption is the largest along the polar c-axis compared to the other two crystallographic axes. For comparison, the vibrational absorption modes of the OH1 molecule in the gas phase are also calculated. The calculated vibrational absorption spectrum of OH1 crystalline powder appears similar to that of the OH1 molecule in the gas phase. However, the molecular vibrational motions in the crystalline state are coupled motions of vibrational motions in the gas phase. Interestingly, the vibrational mode of the torsion of the O–H bond with the largest absorption strength in the gas phase is in the crystal inhibited due to the crystal field effect. The origin of the intense phonon modes of OH1 crystals is mainly related to relatively strong distortions of the push–pull π-conjugated system including electron donor and acceptor groups.de_CH
dc.language.isoende_CH
dc.publisherAmerican Chemical Societyde_CH
dc.relation.ispartofThe Journal of Physical Chemistry Cde_CH
dc.rightsLicence according to publishing contractde_CH
dc.subject.ddc540: Chemiede_CH
dc.titleTerahertz phonon modes of highly efficient electro-optic phenyltriene OH1 crystalsde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementSchool of Engineeringde_CH
zhaw.organisationalunitInstitute of Computational Physics (ICP)de_CH
dc.identifier.doi10.1021/acs.jpcc.6b07979de_CH
zhaw.funding.euNode_CH
zhaw.issue42de_CH
zhaw.originated.zhawYesde_CH
zhaw.pages.end24369de_CH
zhaw.pages.start24360de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume120de_CH
zhaw.publication.reviewPeer review (Publikation)de_CH
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Kim, J., Lee, S.-H., Lee, S.-C., Jazbinsek, M., Miyamoto, K., Omatsu, T., Lee, Y. S., & Kwon, O.-P. (2016). Terahertz phonon modes of highly efficient electro-optic phenyltriene OH1 crystals. The Journal of Physical Chemistry C, 120(42), 24360–24369. https://doi.org/10.1021/acs.jpcc.6b07979
Kim, J. et al. (2016) ‘Terahertz phonon modes of highly efficient electro-optic phenyltriene OH1 crystals’, The Journal of Physical Chemistry C, 120(42), pp. 24360–24369. Available at: https://doi.org/10.1021/acs.jpcc.6b07979.
J. Kim et al., “Terahertz phonon modes of highly efficient electro-optic phenyltriene OH1 crystals,” The Journal of Physical Chemistry C, vol. 120, no. 42, pp. 24360–24369, 2016, doi: 10.1021/acs.jpcc.6b07979.
KIM, Jongtaek, Seung-Heon LEE, Seung-Chul LEE, Mojca JAZBINSEK, Katsuhiko MIYAMOTO, Takashige OMATSU, Yoon Sup LEE und O-Pil KWON, 2016. Terahertz phonon modes of highly efficient electro-optic phenyltriene OH1 crystals. The Journal of Physical Chemistry C. 2016. Bd. 120, Nr. 42, S. 24360–24369. DOI 10.1021/acs.jpcc.6b07979
Kim, Jongtaek, Seung-Heon Lee, Seung-Chul Lee, Mojca Jazbinsek, Katsuhiko Miyamoto, Takashige Omatsu, Yoon Sup Lee, and O-Pil Kwon. 2016. “Terahertz Phonon Modes of Highly Efficient Electro-Optic Phenyltriene OH1 Crystals.” The Journal of Physical Chemistry C 120 (42): 24360–69. https://doi.org/10.1021/acs.jpcc.6b07979.
Kim, Jongtaek, et al. “Terahertz Phonon Modes of Highly Efficient Electro-Optic Phenyltriene OH1 Crystals.” The Journal of Physical Chemistry C, vol. 120, no. 42, 2016, pp. 24360–69, https://doi.org/10.1021/acs.jpcc.6b07979.


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