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高等学校化学研究 ›› 2020, Vol. 36 ›› Issue (6): 1149-1150.doi: 10.1007/s40242-020-0345-2

• • 上一篇    下一篇

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

LIANG Jie1,2, ZHAO Yongsheng1,2   

  1. 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
  • 收稿日期:2020-10-28 修回日期:2020-10-29 出版日期:2020-12-01 发布日期:2020-12-03
  • 通讯作者: ZHAO Yongsheng E-mail:yszhao@iccas.ac.cn

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

LIANG Jie1,2, ZHAO Yongsheng1,2   

  1. 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
  • Received:2020-10-28 Revised:2020-10-29 Online:2020-12-01 Published:2020-12-03
  • Contact: ZHAO Yongsheng E-mail:yszhao@iccas.ac.cn

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 optoelectronics. Recently, Shuai and coworkers proposed a computational strategy based on time-dependent density functional theory(TDDFT), offering a new avenue to the mo-lecule 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.

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 mo-lecule 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.