Theoretical prediction (DFT) and experimental observation of electronic and electro-optical properties of HATn (n = 5,6,7,8) molecules for optoelectronic applications

Abstract

The formation of triphenylene core-based discotic mesogens exhibiting a classical columnar phase led to several superior electronic and optoelectronic applications. The present work reports the theoretical investigation of discotic hexaalkoxytriphenylene (HATn; n = 5, 6, 7, 8) mesogens including electro-optical, electronic, and thermodynamic properties using density functional theory (DFT) as a computational quantum mechanical tool. The various physical and chemical properties of these mesogens, such as electronegativity, specific heat capacity, polarizability, absorption, and dipole moment are calculated computationally and discussed in the study. The simulation study reveals the variation in physical properties either follows the odd–even effect or changes monotonically for HATn series. Experiment has been performed for comparison with the theoretical results. The physical and chemical properties of these discotic mesogens change with alkyl chain length variation and explain the structure–property correlation in the molecules. The obtained results of the designed molecular structure held promising applications for optoelectronic devices based on discotic mesogens.