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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.

journal_name

Nat Commun

journal_title

Nature communications

authors

Ou Q,Peng Q,Shuai Z

doi

10.1038/s41467-020-18144-x

subject

Has Abstract

pub_date

2020-09-08 00:00:00

pages

4485

issue

1

issn

2041-1723

pii

10.1038/s41467-020-18144-x

journal_volume

11

pub_type

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