Computational screen-out strategy for electrically pumped organic laser materials.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 32901000.
- Also identified by DOI 10.1038/s41467-020-18144-x and PMC identifier 7478980.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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 S<sub>1</sub> 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.