Benzotrifuran based organic molecules for optoelectronic and charge transport properties for organic electronic devices

Abstract

AbstractThe key motive of the current work is the detailed study of charge transport and optoelectronic properties of Benzotrifuran based organic molecules for organic electronic device applications. Density functional theory (DFT) and time dependent‐DFT simulations were executed on studied organic molecules. The absorption characteristics are ascertained and the results are compared with corresponding known experimental results. Frontier molecular orbitals, that is; highest occupied molecular orbital and lowest unoccupied molecular orbital, electron extraction potential, electron affinities, ionization potentials, reorganization energies (Z), and hole extraction potential of all the studied molecules are explored. In contrast, all of the examined organic compounds are with low hole (Zh) and electron (Ze) reorganization energies, making them suitable for use in organic electrical devices.