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

作     者：LIANG Jie ZHAO Yongsheng LIANG Jie;ZHAO Yongsheng

作者机构：Key Laboratory of PhotochemistryInstitute of ChemistryChinese Academy of SciencesBeijing 100190P.R.China School of Chemical SciencesUniversity of Chinese Academy of SciencesBeijing 100049P.R.China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2020年第36卷第6期

页      面：1149-1150页

核心收录：

学科分类：080901[工学-物理电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 080401[工学-精密仪器及机械] 0804[工学-仪器科学与技术] 0803[工学-光学工程] 

主　　题：pumped pumping lasing 

摘      要：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 ***,Shuai and coworkers proposed a computational strategy based on time-dependent density ftinctional theory(TDDFT),offering a new avenue to the molecule design and materials selection towards electrically pumped organic *** 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 *** 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 *** work has been published online in the Nature Communications in September 8,2020.