Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight

In this study, truxene, along with its nitrogen- and sulphur-substituted counterparts were investigated for their properties. The important characteristic properties of a potential conducting material such as HOMO-LUMO gap, electron affinity, ionization potential, and density of states were calculated and compared for analysis. Furthermore, Fukui function and dual descriptor analyses were also carried out, to identify the reactive sites in each of the molecules, as well as understand the effect of substituted heteroatoms. It was seen that the di-substituted candidates were convincingly better fitting for optoelectronic applications.

Automated summary

This study investigated the properties of truxene and its nitrogen- and sulphur-substituted counterparts. The analysis showed that the di-substituted candidates were more suitable for optoelectronic applications.