Promising Organic Materials Screened out by Computational Strategy Towards Electrically Pumped Lasers

Abstract

Although many efforts have been attempted by scientists worldwide, electrically pumped organic lasing emission still remains as one of the greatest challenges in the field of optoelectronics. Recently, Shuai and coworkers proposed a computational strategy based on time-dependent density functional theory(TDDFT), offering a new avenue to the molecule design and materials selection towards electrically pumped organic lasers. Molecular material property prediction package(MOMAP) previously developed by this group was utilized to obtain photophysical parameters of various organic lasing molecules, and to estimate whether they can fulfill the criteria for electrical pumping. Under systematic calculation and evaluation, three compounds, BP3T, CzPVSBF, and BSBCz were screened out as promising candidates, revealing the reliability and universality of the proposed computational strategy. This work has been published online in the Nature Communications in September 8, 2020.