A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical properties

摘要: Abstract In the present study, number and position of sulfur atoms on naphthalene diimide (NDI) is systematically investigated to tune its nonlinear optical (NLO) response properties. Our DFT calculations for third-order polarizability (γ) show that thionation significantly influences property NDI as it seen among several designed derivatives (NDI-1 NDI-10). The smallest largest γzzzz amplitudes are 503.49 × 10−36 1299.5 × 10−36 esu NDI-1 (having tetraone group) NDI-10 tetrathione group), respectively. increase in amplitude 796 × 10−36 esu, which ∼150% from NDI-1. A comparison our made with para-nitroaniline i.e. a prototype NLO molecule. pNA found be 42.64 × 10−36 esu at same B3LYP/DZVP2 level theory. Using two-level model, origin larger traced lower transition energy NDI-10. Furthermore, calculation vertical ionization potentials (VIPs) shows does not affect stability derivatives, where slight difference 0.06 eV between VIPs (6.63 eV) (6.57 eV). Thus, systematic other electro-optical properties derivative systems possess good potential their practical realization field materials.