The role of sulfur oxidation in controlling the electronic properties of sulfur-containing host molecules for phosphorescent organic light-emitting diodes

Abstract

In this study a series of dibenzothiophene (DBT) derivatives having different valence states of sulfur atoms have been reported as host materials for blue phosphorescent organic light-emitting diodes. Their electronic properties have also been thoroughly investigated to develop structure–property relationships which include the consideration of the effect of various oxidation states of the sulfur atom in the core moiety and linking (C–N linkage) of subunits with the core at different positions. The results obtained from the electronic structure calculations highlight that the triplet energy (E_T), singlet–triplet energy difference (ΔE_ST), reorganization energy for the hole and the injection barrier for the electron decrease with an increase in the oxidation state of the sulfur atom in DBT. On the other hand, the injection barrier for the hole and the reorganization energy for the electron increase upon increasing the oxidation state of the sulfur atom present in the DBT.