First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound

Kim, Jongtaek; Kwon, O-Pil; Jazbinsek, Mojca; Park, Young Choon; Lee, Yoon Sup

doi:10.1021/acs.jpcc.5b02661

Publication type:	Article in scientific journal
Type of review:	Peer review (publication)
Title:	First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound
Authors:	Kim, Jongtaek Kwon, O-Pil Jazbinsek, Mojca Park, Young Choon Lee, Yoon Sup
DOI:	10.1021/acs.jpcc.5b02661
Published in:	The Journal of Physical Chemistry C
Volume(Issue):	119
Issue:	22
Page(s):	12598
Pages to:	12607
Issue Date:	2015
Publisher / Ed. Institution:	American Chemical Society
ISSN:	1932-7447 1932-7455
Language:	English
Subject (DDC):	540: Chemistry
Abstract:	Terahertz absorption of organic materials is closely linked to molecular arrangements and their intermolecular interactions and is important for material identification as well as THz generation. Theoretical calculations of solid-state vibrations known as phonons help to understand intermolecular interactions responsible for THz absorption but frequently are of limited use without considering dispersion interaction. In this study, we have calculated the THz phonon modes of an organic model crystal 2,2′-bithiophene, considering dispersion intermolecular interactions assuming the fixed cell dimensions. Both energies and intensities of phonon modes at low frequencies were interpreted concentrating on the intermolecular level in conjunction with hydrogen bonds and showed an excellent agreement with the experimental results. This approach to identify the phonon modes responsible for strong THz absorptions and to interpret those modes in terms of intermolecular vibrations is also expected to be applicable to the field of THz generation using nonlinear optical organic crystals.
URI:	https://digitalcollection.zhaw.ch/handle/11475/10779
Fulltext version:	Published version
License (according to publishing contract):	Licence according to publishing contract
Departement:	School of Engineering
Organisational Unit:	Institute of Computational Physics (ICP)
Appears in collections:	Publikationen School of Engineering

Files in This Item:

There are no files associated with this item.

Show full item record

Kim, J., Kwon, O.-P., Jazbinsek, M., Park, Y. C., & Lee, Y. S. (2015). First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound. The Journal of Physical Chemistry C, 119(22), 12598–12607. https://doi.org/10.1021/acs.jpcc.5b02661

Kim, J. et al. (2015) ‘First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound’, The Journal of Physical Chemistry C, 119(22), pp. 12598–12607. Available at: https://doi.org/10.1021/acs.jpcc.5b02661.

J. Kim, O.-P. Kwon, M. Jazbinsek, Y. C. Park, and Y. S. Lee, “First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound,” The Journal of Physical Chemistry C, vol. 119, no. 22, pp. 12598–12607, 2015, doi: 10.1021/acs.jpcc.5b02661.

KIM, Jongtaek, O-Pil KWON, Mojca JAZBINSEK, Young Choon PARK und Yoon Sup LEE, 2015. First-principles calculation of terahertz absorption with dispersion correction of 2,2′-bithiophene as model compound. The Journal of Physical Chemistry C. 2015. Bd. 119, Nr. 22, S. 12598–12607. DOI 10.1021/acs.jpcc.5b02661

Kim, Jongtaek, O-Pil Kwon, Mojca Jazbinsek, Young Choon Park, and Yoon Sup Lee. 2015. “First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound.” The Journal of Physical Chemistry C 119 (22): 12598–607. https://doi.org/10.1021/acs.jpcc.5b02661.

Kim, Jongtaek, et al. “First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound.” The Journal of Physical Chemistry C, vol. 119, no. 22, 2015, pp. 12598–607, https://doi.org/10.1021/acs.jpcc.5b02661.