First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2 '-Bithiophene as Model Compound

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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 rand 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.
Publisher
AMER CHEMICAL SOC
Issue Date
2015-06
Language
English
Article Type
Article
Keywords

DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; VIBRATIONAL-MODES; THEORETICAL-ANALYSIS; SPECTROSCOPY; SPECTRA; CRYSTAL; SEMICONDUCTORS; BITHIOPHENE

Citation

JOURNAL OF PHYSICAL CHEMISTRY C, v.119, no.22, pp.12598 - 12607

ISSN
1932-7447
DOI
10.1021/acs.jpcc.5b02661
URI
http://hdl.handle.net/10203/200037
Appears in Collection
CH-Journal Papers(저널논문)
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