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HomeKey Engineering MaterialsKey Engineering Materials Vol. 1029First-Principles Study of Structural, Electronic...

First-Principles Study of Structural, Electronic and Optical Properties of Trans-4-(Trifluoromethyl) Cinnamic Acid

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Abstract:

The crystal structure, electronic and optical properties of organic molecular crystal Trans-4-(trifluoromethyl) cinnamic acid (4-TFMCA, C₁₀H₇F₃O₂) were studied using the density functional theory (DFT). Since 4-TFMCA undergoes solid-state photodimerization under an external light source (UV), the optical properties were a subject of interest. In the calculations, experimental lattice parameters were obtained from previous studies and used as an initial geometry. Structural optimization was achieved using the vdW-DF2 functional with norm-conserving pseudopotentials (NCPP). To optimize the crystal structure, the Birch-Murnaghan equation of state (EOS) was used, and the total volume showed a decrease of 2%. The electronic band structure of the 4-TFMCA crystal was first calculated. The electronic and optical band gaps were predicted, and an artificial acceptor level, attributed to the unsaturated carbon and hydrogen atoms in the molecule, was observed. Additionally, optical properties such as the dielectric function, reflectivity, loss function, refractive index, and absorption coefficient were computed.

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Periodical:

Key Engineering Materials (Volume 1029)

Pages:

27-38

DOI:

https://doi.org/10.4028/p-2fX4yR

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Online since:

November 2025

Authors:

Natsagdorj Naranbilegt, Uranbileg Nergui, Batchuluun Khongorzul, Jav Davaasambuu, Namsrai Tsogbadrakh*

Keywords:

Band Structure, Charge Analysis, DFT, Dielectric Function, GGA, Molecular Crystal, Van Der Waals, vdW-DF2

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© 2025 Trans Tech Publications Ltd. All Rights Reserved

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