Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments

Herein, we report the computational investigation of s-indacene as a viable candidate for the construction of organic electronic devices. We also investigate the effect of molecular topology on the frontier energy levels of the s-indacene fragments and the possibility of tuning the frontier energy levels by a rational choice of substituents and bridging groups. The rationale behind the choice of s-indacene fragments as the basis for the construction of 2D organic electronic devices with tailor-made properties can be extended towards the construction of other 2D covalent organic frameworks with applications in organic electronics and spintronics.