Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs.

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 p-type behaviour since it had the largest electron reorganisation energy of about 0.37 eV. The ambipolar semiconducting property of methoxy [-OCH₃-] substituted aNDT molecule

SUBMITTER: Jothi B 

PROVIDER: S-EPMC10241866 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature