ELECTRONIC MATERIALS Charge transport properties of pyrene and its derivatives: optoelectronic and nonlinear optical applications U. Reeta Felscia 1 , Beulah J. M. Rajkumar 1, *, and M. Briget Mary 1 1 PG & Research Department of Physics, Lady Doak College, Madurai 625002, India Received: 22 March 2018 Accepted: 10 July 2018 Ó Springer Science+Business Media, LLC, part of Springer Nature 2018 ABSTRACT The charge transport and nonlinear optical (NLO) properties of pyrene and nine of its mono-substituted derivatives have been analyzed for potential use as effective materials for organic light-emitting diode (OLED) and NLO devices at the B3LYP/6-31??G(d,p) level of theory. The subsequent charge distribution is analyzed using natural population analysis. Based on its properties, hydrox- ypyrene is selected for further investigation. The two-layer OLED device using hydroxypyrene and Alq3 has been analyzed according to energy level align- ment and mobility computations. Obtained data point to large hole mobility and perfect alignment of the energy levels, thus suggesting that hydroxypyrene is a potential candidate for the rational design of OLED devices as a hole transport layer. The single exciton generation fraction further reveals that hydroxypyrene is a highly efficient fluorescent material with absorption and emission peaks being computed at 354 and 381 nm, respectively. These correlate well with available experimental results. Theoretically computed first hyperpolarizability together with the experimental Z-scan analysis suggests that nitropyrene is best suited for NLO applications. Introduction In recent years, computational modeling of organic materials has delved deeply into organic electronics, especially in the screening and design of potential candidate molecules for applications in devices such as organic light-emitting diodes (OLEDs), organic field effect transistors (OFETs) and photovoltaic cells [1]. Among these, there has been a growing interest in OLEDs due to their application in flat display panels. In the past few decades, organic materials have attracted great interest in the design of novel NLO devices. Studies reported show that these organic materials exhibit a larger NLO coefficient and high laser damage thresholds as compared to their inor- ganic counterparts. One effective way to predict the NLO properties of materials is by calculating hyper- polarizabilities using quantum computations [1]. Charge transport properties dictate OLED behav- ior, and as such, studying such properties is of Address correspondence to E-mail: beulah_rajkumar@yahoo.co.in https://doi.org/10.1007/s10853-018-2690-9 J Mater Sci Electronic materials