Rational construction of organic electronic devices based on s-indacene fragments

Organic electronic devices are sought after for their mechanical and electrical properties and economic viability. Recent advances in the literature point to a plethora of molecules synthesized for applications in organic electronics and solar cells. However, a complete understanding of the design principles for constructing such devices with tailor-made properties is absent in the literature. 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 ba sis 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.