A theoretical study of charge-transfer properties of a new material involving naphthalenyl unit

Abstract

In this study, the charge transport properties of 4- [(E)- [(2-hydroxy-1-naphthalenyl) methylene] amino] -3-methyl benzoic acid (HNMB) molecule were determined by using Marcus and DFT methods. In addition to this, reorganization energies (λe and λh), the ionization potentials (IPs), and the electron affinities (EAs) are also reported. It is understood from the results that HNMB has suitable photovoltaic properties in terms of solar cells.