Computational screen-out strategy for electrically pumped organic laser materials

Abstract

Electrically pumped organic lasing is one of the most challenging issues in organic optoelectronics. We present a systematic theoretical investigation to screen out electrical pumping lasing molecules over a wide range of organic materials. With the electronic structure information obtained from time-dependent density functional theory, we calculate multiple photophysical parameters of a set of optical pumping organic laser molecules in our self-developed molecular material property prediction package (MOMAP) to judge whether the electrically pumped lasing conditions can be satisfied, namely, to avoid reabsorption from excitons and/or polarons, and the accumulation of triplet excitons. In addition, a large oscillator strength of S1 and weak intermolecular π–π interaction are preferred. With these criteria, we are able to conclude that BP3T, BSBCz, and CzPVSBF compounds are promising candidates for electrically pumped lasing, and the proposed computational strategy could serve as a general protocol for molecular design of organic lasing materials.

1D Organic Micro/Nanostructures for Photonics

“…Therefore, continuous investigations are still required to prove the possibility of electrically‐driven organic lasers. [ 62 ] Dependent on the efficient light confinement and propagation, OMNSs based photonic waveguides are also introduced, since energy leakage through the substrate to the underlying nanowires is suppressed, the vertically aligned nanowires have been proven to be effective in reducing the optical loss. The flexible nanofibers also show excellent propagation property and can be used to fabricate AMZIs.…”

“…The electrically pumped laser actions need to be further investigated. [ 60–62 ] Very recent, Shuai and co‐workers pointed out the factors that affect the organic electrically pumping laser, and selected three promising organic compounds based on theoretical calculations. [ 62 ] Meanwhile, the optical loss in OMNSs based waveguides needs to be reduced to further improve waveguide performance.…”

“…[ 60–62 ] Very recent, Shuai and co‐workers pointed out the factors that affect the organic electrically pumping laser, and selected three promising organic compounds based on theoretical calculations. [ 62 ] Meanwhile, the optical loss in OMNSs based waveguides needs to be reduced to further improve waveguide performance. [ 38,48 ] As one of the researches, vertical nanowires have been confirmed as an effective approach to effectively reduce propagation loss.…”

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“…Subsequently, the S-protein undergoes large conformational changes to expose its fusion peptide to diffuse through the cell’s lipid membrane for posterior fusion ( 8 ). It is known that SARS-CoV-2 enters cells via at least two different mechanisms ( 9, 10 ), i.e., via endocytosis ( 9, 11 – 13 ), or direct fusion to the cell membrane assisted by the transmembrane protease serine 2 (TMPRSS2) ( 9 ). However, several key steps in this process remain unknown ( 14 ).…”

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“…Serosurveys combined with in-depth outbreak investigations to elucidate spread of the virus and cohort studies aimed at delineating the kinetics of infection and immune responses provide critical input for epidemic forecasting models 9 . For seasonal human coronaviruses, mucosal immunity is thought to be short-lived, although the data are mostly circumstantial and the role of repeated infections in development of cross-reactive antibodies remains to be clarified 10,11 . Another important need is the use of standards to allow validation and comparison of data generated by different assays and platforms for serology 8 .…”