Ang YangYu

Jilin Agricultural University; Changchun

Abstract Title: Theoretical insights into substitution effects on the two heterocyclic thiophene and silicon pentadiene dithienosiloles (DTS)

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This work aims to provide theoretical guidance about fabricating high-efficiency electroluminescent materials by means of smart molecular design. Density functional theory is utilized to investigate the geometric structures of the two heterocyclic thiophene and silicon pentadiene dithienosiloles (DTS) derivatives. It is shown that different substituents in the side chain have minor influences on the geometric properties of rigid molecules, whereas the electronic structure and charge transport performance can be tuned effectively. 5-flurophenyl DTS can be regarded as a promising bipolar charge transport material with equilibrated hole and charge transfer performance. Keywords Electroluminescent material; Electronic structure; Optical properties; Charge transport; Density functional theory