Computational Design and Study of Small D-A Type Organic Molecule with Ambipolar Characteristics and Rich Linear and Non-Linear Optical Properties

Push-pull type small organic molecule has recently gained a huge scientific research owing to their remarkable charge transfer properties, high non-linear optical response, reduced HOMO-LUMO gap and hence broad range of absorption spectrum, air stability etc. which collectively promotes this class of molecules as potential candidate for non-linear optical devices, OFETs and organic solar cells². In this effort, we therefore rationally designed a promising Donor(D)-π-Acceptor(A) (i.e, push-pull) type molecule NNDM-NH₂, a trans-stilbene derivative. We predicted its crystal structure starting from the experimental crystal structure of another stilbene derivative and calculated the charge transport properties, electronic band structure, gas-phase linear and non-linear optical properties. We also did the Hirshfeld surface analysis and plotted the molecular electrostatic potential to get insight into the structure-property correlation. We found that this new organic semiconductor owns a high charge carrier mobility for hole and electron, together with desirable electronic and linear and non-linear optical properties revealing NNDM-NH₂ as a potential candidate for the opto-electronic devices.