A Theoretical Design of Chiral Molecules through Conformational Lock towards Circularly Polarized Luminescence

Circularly polarized (CP) light has shown great potential in quantum computing, optical communications, and three-dimensional displays. It is still a challenge to produce high-efficiency and high-purity CP light. Herein, we proposed a strategy to design chiral organic small molecules for CP light generation. These kinds of chiral molecules are formed by achiral light-emitting groups and achiral alkyl chains through conformational lock, which indicates that chirality can also be introduced into achiral light-emitting groups through rational molecular design. The chirality of these molecules can be further tuned by changing the length of the alkyl chains connecting the diketopyrrolopyrrole unit. The chiroptical properties of these molecules are confirmed by calculated electronic circular dichroism and chiral emission spectra, and further confirmed in experiments. The strategy developed in this work will greatly enlarge the candidate library of chiral luminescent materials.