Photoluminescence mechanism and optoelectronic responses of Janus pyrene and Janus coronene QDs for OLEDs & nanomedical applications

in: Journal of Physics and Chemistry of Solids (2024)
Ouarrad, H.; Drissi, L. B.; Assad, R.; Fritzsche, Wolfgang
We carry out a first-principles study on manipulating the optoelectronic and photoluminescence properties of hexagonal and diamond-shaped graphene quantum dots, adopting asymmetric surface functionalization using hydrogen atoms on one side and molecular functional groups (-OH, -COOH, -CHO and -NH2) on the opposite side, leading to Janus quantum dots (JQDs). The results revealed considerable energetic and chemical stability characterizing the studied JQDs. In addition, the gap energy strongly depends on the variation of the shape and functionalization of the surface, giving rise to unexpected behaviour. Interestingly, the inclusion of quasiparticle corrections enhances the electronic character of all configurations, producing results in good agreement with experimental measurements. Optical absorption and excitonic binding energy are significantly altered by the basal plane decoration. At last, energy splitting of the excited states and TDDFT results have confirmed that our structures exhibit tunable photoluminescence from the near ultraviolet to the infrared region of the solar spectrum, making them promising for a new generation of applications.

Third party cookies & scripts

This site uses cookies. For optimal performance, smooth social media and promotional use, it is recommended that you agree to third party cookies and scripts. This may involve sharing information about your use of the third-party social media, advertising and analytics website.
For more information, see privacy policy and imprint.
Which cookies & scripts and the associated processing of your personal data do you agree with?

You can change your preferences anytime by visiting privacy policy.