David Stephen, A (2023) Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs. Heliyon, 9.

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Abstract

The effects of substituting electron withdrawing and electron donating functional groups on the
electronic and optical properties of angular naphthodithiophene (aNDT) were studied. Substitutions were made to the aNDT molecule at position 2 and 7, respectively. The computed
ionization parameters and reorganisation energies distinguished between the p-type and n-type
semiconducting natures of the unsubstituted aNDT molecule and those with the –C2H5, –OCH3,
–NO2, and –CN substituents. However, the aNDT molecule with C2H5 as a substitution showed ptype behaviour since it had the largest electron reorganisation energy of about 0.37 eV. The
ambipolar semiconducting property of methoxy [–OCH3–] substituted aNDT molecule was
revealed from the RMSD value of 0.03 Å for both positive and negative charges with respect to
neutral geometry. The absorption spectra differ significantly from those of unsubstituted aNDT,
which reveals the impact of functional group substitution that changes the energy level of the
molecules. The maximum absorption (λmax) and oscillator strength (f) at the excited states in
vacuum was investigated using time dependent density functional theory (TD-DFT). The aNDT
with electron withdrawing group [-NO2] substitution has a maximum absorption wavelength of
408 nm. Studying the intermolecular interactions between aNDT molecules was also accomplished with the help of Hirshfeld surface analysis. The current work provides insight into the
development of novel organic semiconductors.

Item Type: Article
Uncontrolled Keywords: aNDT Absorption spectra Crystal structure prediction Organic semiconductor
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 04 Jul 2023 09:23
Last Modified: 04 Jul 2023 09:23
URI: http://ir.psgcas.ac.in/id/eprint/1958

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