Prediction of crystal structure and study of transport and optoelectronic properties of NH2 substituted trans-stilbene derivative: A new promising ambipolar organic semiconductor

Organic Semiconductor (OS) is an emerging class of energy materials, for its several advantages over its inorganic counterpart, such as large area, flexibility, low cost and most importantly their environment friendly manufacturing process. This class of materials can start a new electronic era, if their charge transport properties can be improved.Computational designing and study of new semiconducting organic molecules has come up as a great support in this regard. In this effort, we therefore rationally designed a promising Donor(D)-π-Acceptor(A) type molecule NNDM-NH₂, a trans-stilbene derivative. We first calculated the molecular properties of this newly designed molecule and found important characteristics of molecule to exhibit high charge carrier mobility in solid. Further, on predicting its crystal structure and calculating the corresponding properties, we found that this new organic semiconductor owns a high charge carrier mobility of ~ 2.11 cm²/Vs for hole and 0.64 cm²/Vs for electron, together with desirable electronic and optical properties. Thus, revealing NNDM-NH₂ as a potential candidate for the application in opto-electronic devices. In addition, it has found to have remarkable non linear optical (NLO) properties.