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
Published in : The journal of physical chemistry. C
Volume(Issue) : 119
Issue : 22
Pages : 12598
Pages to: 12607
Publisher / Ed. Institution : American Chemical Society
Issue Date: 2015
License (according to publishing contract) : Licence according to publishing contract
Type of review: Peer review (Publication)
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.
Departement: School of Engineering
Organisational Unit: Institute of Computational Physics (ICP)
Publication type: Article in scientific Journal
DOI : 10.1021/acs.jpcc.5b02661
ISSN: 1932-7447
1932-7455
URI: https://digitalcollection.zhaw.ch/handle/11475/10779
Appears in Collections:Publikationen School of Engineering

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