Optical and charge transport properties of chalcogen (O, S and Se) based acene molecules

The quantum chemical calculations have been performed on syn- and anti-isomers of hetero analogues of acenes starting from benzene to pentacene. The principal objective of this work is to see the effect of heteroatom (O, S and Se) on optical and charge transport properties in linear acenes. The optical and charge transport properties of all the chalcogen based acene molecules are examined by density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The results from theoretical calculations show highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO energy gap, ionization potentials (IP), electron affinities (EA) and reorganization energies (lambda) are affected by the change of heteroatom and also by increasing the size of acenes. This study may useful for designing effective charge transport materials for various materials applications. (C) 2019 Elsevier B.V. All rights reserved.