Promising Organic Materials Screened out by Computational Strategy Towards Electrically Pumped Lasers
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doi: 10.1007/s40242-020-0345-2
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Promising Organic Materials Screened out by Computational Strategy Towards Electrically Pumped Lasers LIANG Jie1,2 and ZHAO Yongsheng1,2* 1. Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China; 2. School of Chemical Sciences, University of Chinese Academy of Sciences, Beijing 100049, P. R. China 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. Since first discovered in 1996[1], organic solid-state lasers (OSSLs) have attracted considerable interest for their potential applications in industrial and technological sectors, such as lighting[2], sensors[3] and displays[4], owing to their unique advantages like low-cost fabrication and tunable lasing wavelength across the full visible spectrum. Although optical OSSLs have been dramatically developed in the past two decades, it is still challenging to realize electrically driven OSSLs, which is mainly impeded by triplet exciton accumulations, multiple annihilation and absorption losses under electrical pumping[5]. In 2019, Adachi’s group[6] reported the indications of electrically pumped OSSLs, offering great opportunities for the actualization of compact electrically pumped organic lasers. However, the light amplification under electrical pumping is still difficult to obtain for most organic laser gain media, which calls for the selection and design of novel materials with outstanding optoelectrical properties. To meet this requirement, Shuai and coworkers[7] proposed computational strategy to screen out potential organic molecules for electrically pumped lasing. Organic laser materials with a large simulated emission cross section, minimal annihilation losses, short T1 lifetime, and high mobility are expected to achieve population inversion under current injection, avoiding the triplet accumulation and reabsorption. A variety of organic solid-state fluorescent materials including single-crystal materials and thin film materials were investigated, among which three promising candidates, BP3T, CzPVSBF, and BSBCz[Fig.1(A)] were screened out with e
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