Non-Linear Optical and Charge Transport Properties of Oxa[n]circulenes: A Theoretical Insight

Abstract

In current work we have investigated the charge transport and Non-Linear Optical (NLO) characteristics of oxa[n]circulenes. Density functional theory (DFT) and Time dependent density functional theory (TD-DFT) is used to examine optoelectronic and NLO characteristics. TD-DFT calculations are utilized to simulate absorption energies. Ionization potential (I.P.), electron affinity (E.A.), Highest occupied molecular orbital (HOMO), Lowest unoccupied molecular orbital (LUMO), Frontier molecular orbitals (FMOs) and HOMO-LUMO gap (HLG) are calculated. Nuclear independent chemical shift (NICS) values are calculated to find aromatic behavior and stability of oxa[n]circulenes. Along with first and 2^nd hyperpolarizabilities, optoelectronic properties are also reported for the designed compounds.